lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: VAVUZZKKXHPBEZ-STZQEDGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 346.56, ALogP 5.56, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIKey: NRQIPDCRWJKDSJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C#Cc2cccnc2)cc1
InChIKey: LIQIAGAWOFOYKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: HZBKHRPHVFUPEY-OAXCLTTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 5865 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.46, ALogP 0.18, HBA 9, HBD 4, PSA 134.42, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1
InChIKey: JMKSVONWZFVEAI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 424.5, ALogP 6.15, HBA 4, HBD 3, PSA 69.92, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2cccnc2)c1
InChIKey: TWNBFYCRGGZRDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2ccncc2)c1
InChIKey: QXVFOSASOGEQBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CC1(C)C2CC[C@]1(C)C(OC(=O)/C=C/c1cc(O)c(O)c(O)c1)C2
InChIKey: IMMWANKYSKQCQN-UOAQAXRFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.4, ALogP 3.57, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CC1(C)C2CC[C@]1(C)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C2
InChIKey: NOYGOWYVUFENNY-PIXWUAGZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 316.4, ALogP 3.87, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): c1ccc(CNc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: RFUPSPDFADZHEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 341.37, ALogP 4.15, HBA 6, HBD 1, PSA 68.25, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2n2nc(-c3ccco3)nc12)c1cccs1
InChIKey: KKEVFJDNPFXUQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.39, ALogP 3.85, HBA 7, HBD 1, PSA 85.32, QED 0.53
Compound (SMILES): Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YACYREUICRMBGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 251.25, ALogP 2.12, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: OILYUROBYHVERI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.35, ALogP 4.28, HBA 6, HBD 1, PSA 68.25, QED 0.54
Compound (SMILES): Cc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: LOFMSGBJMJLFHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 564.12, ALogP 3.45, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): CCc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: HCNAVNKQMIVZML-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.14, ALogP 3.71, HBA 4, HBD 3, PSA 87.66, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: UPYGSQPRAHMDPD-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 429.31, ALogP 2.5, HBA 5, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): COc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: XWCKALNSQFREFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 580.12, ALogP 3.15, HBA 5, HBD 3, PSA 96.89, QED 0.37
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: ODCIIESFMJONKX-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.5, ALogP 3.38, HBA 6, HBD 3, PSA 117.87, QED 0.19
Compound (SMILES): CCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: RSOWKGHGGWKLRF-DUXKGJEZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.53, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): CCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: VIGWEDJLUIAROG-NSISKUIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 3795 nM (pChEMBL 5.420000076293945)
Descriptors: MW 318.5, ALogP 4.78, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): Cc1cccnc1C#Cc1ccccc1S(C)(=O)=O
InChIKey: LFQPWZLFQKDVHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.34, ALogP 2.19, HBA 3, HBD 0, PSA 47.03, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc(C#Cc2ccccn2)c1
InChIKey: HEAFZXABQFXKMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CCCNC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JHXHCVNDNQJLBH-AKFWKBCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 402.5, ALogP 1.05, HBA 9, HBD 4, PSA 117.35, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1ccncc1
InChIKey: VNELCQYKANNPCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): O=C(Nc1nc2ccccc2n2nc(-c3ccco3)nc12)c1ccco1
InChIKey: SZACFGFCZCXEEA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.32, ALogP 3.38, HBA 7, HBD 1, PSA 98.46, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: YNEQATXCSOTUFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.38, ALogP 3.72, HBA 6, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: GWCXAWLJUDTYNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 383.41, ALogP 4.11, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-NQIIRXRSSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q965D7
Assay: Inhibition of FabZ
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-NAHOBKRNSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human placental integrin alphaVbeta3 receptor
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CC(C)c1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
InChIKey: JWJXVEFUJLKBBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 592.17, ALogP 4.27, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CC3NC(=O)NC3=O)cc2Br)ccc1O
InChIKey: GDJGCPWBLBITAY-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from human TRalpha receptor
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 498.17, ALogP 4.58, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human pFA-CMV fused PPARgamma expressed in HEK293T cells transfected with pFR-luciferase plasmid and pRL-SV40 plasmid incubated for 14 to 16 hrs by dual glo luciferase reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 650.98, ALogP 3.95, HBA 4, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccoc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: AZBZCKBWCUKVAZ-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 416.47, ALogP 2.99, HBA 6, HBD 3, PSA 117.87, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: CKSGUYGGVBFTEX-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of FLAG-tagged HDAC1 expressed in human 293T cells
Measurement: IC50 = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 490.6, ALogP 4.94, HBA 5, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: AEJNGEAONJHCIK-ZTFGCOKTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.45, ALogP 4, HBA 2, HBD 2, PSA 40.46, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1
InChIKey: FDSWUKCGXVVOCA-ATZDWAIDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.47, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC(F)(F)F)C3)c2cc1OC
InChIKey: IEQOYZRPRRCNMO-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.4, ALogP 4.2, HBA 7, HBD 0, PSA 65.94, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1cccnc1
InChIKey: RQNKLZMHVJIRLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CNC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZAJZLMLVGGQYQT-ORJDIPHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 0.27, HBA 9, HBD 4, PSA 117.35, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccccc1C#Cc1ccccn1
InChIKey: KVZRFZQSUUZUIV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 257.31, ALogP 1.88, HBA 3, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): Cc1cccnc1C#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: UXYCXVOSKMVQHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 272.33, ALogP 1.44, HBA 3, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): c1coc(-c2nc3c(OCc4ccoc4)nc4ccccc4n3n2)c1
InChIKey: SSBDAIJNJZAUPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 332.32, ALogP 3.71, HBA 7, HBD 0, PSA 78.59, QED 0.5
Compound (SMILES): CC(=O)Nc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: UZVPZEVIUXWHEK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 293.29, ALogP 2.5, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): c1ccc(COc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: YZSGHLYJKQEKDH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): c1coc(COc2nc3ccccc3n3nc(-c4ccco4)nc23)c1
InChIKey: CAHPUFMKSHIKQH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3]NECA from human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 332.32, ALogP 3.71, HBA 7, HBD 0, PSA 78.59, QED 0.5
Compound (SMILES): C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1
InChIKey: ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.31, ALogP 3.64, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
InChIKey: DZHZMUQHYGYDSE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at closed state of GFP-tagged GluA2Qflip isoform (unknown origin) expressed in HEK293S cells assessed as reduction in glutamate-induced current response in presence of 0.1 mM glutamate by whole cell assay
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 337.38, ALogP 2.08, HBA 5, HBD 2, PSA 85.94, QED 0.78
Compound (SMILES): O=C1NC(=O)c2c1c1c(O)ccc3c1c1c2c2ccccc2n1[C@]1(O3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KXEGFJWWRULGOX-HSYQWOAOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.41, ALogP 0.01, HBA 10, HBD 6, PSA 170.71, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: KJRODMKCYYDVOU-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.57, ALogP 4.55, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: WPAAHPAVDCXGMG-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 430.5, ALogP 3.38, HBA 6, HBD 3, PSA 117.87, QED 0.19
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1(F)C(=O)O
InChIKey: HVYIQBGXHPRJMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-MGS0008 from mGluR2 expressed in CHO cells
Measurement: IC50 = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 371.36, ALogP 2.91, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C#N)C3)c2cc1OC
InChIKey: NTEXFXNCMHODER-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.42, ALogP 3.18, HBA 7, HBD 0, PSA 80.5, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1
InChIKey: GZRBQSAJFPOMOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 258.3, ALogP 1.13, HBA 3, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccncc2)cc1
InChIKey: WAURLAKEIUZSMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 258.3, ALogP 1.13, HBA 3, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC)C3)c2cc1OC
InChIKey: APOQAWXVAQVYAS-CQSZACIVSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.43, ALogP 3.31, HBA 7, HBD 0, PSA 65.94, QED 0.65
Compound (SMILES): CCOc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: HYYBJWPPFMULNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 280.29, ALogP 2.94, HBA 6, HBD 0, PSA 65.45, QED 0.58
Compound (SMILES): COc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: KNYKQSHMJAGPHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 266.26, ALogP 2.55, HBA 6, HBD 0, PSA 65.45, QED 0.56
Compound (SMILES): c1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIKey: PKIQAUQLUIESRI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.32, ALogP 3.87, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@]23CCCN2C(=O)[C@@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: WVGKDHMQHAQBNH-AVTCCNSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human placental integrin alphaVbeta3 receptor
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 494.51, ALogP -3.93, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): O=C1NCc2c1c1c(c3c2[nH]c2ccccc23)C(=O)NC1=O
InChIKey: JHXIUVYOWSHFDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 291.27, ALogP 1.45, HBA 3, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3c2[nH]c2ccccc23)C(=O)NC1
InChIKey: DKANZKYEJPNKFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 291.27, ALogP 1.45, HBA 3, HBD 3, PSA 91.06, QED 0.55
Compound (SMILES): CC1(C)C(=O)c2c3c(c4c([nH]c5ccccc54)c2C1=O)C(=O)NC3=O
InChIKey: PRFSSGBJBZLOCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 332.32, ALogP 2.61, HBA 4, HBD 2, PSA 96.1, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccco2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: WAPSTKVXYVONHV-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.47, ALogP 2.99, HBA 6, HBD 3, PSA 117.87, QED 0.21
Compound (SMILES): NC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RQNYXIHMFLTTKC-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 3933 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.42, ALogP 0, HBA 9, HBD 4, PSA 131.34, QED 0.6
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QUTDVPFDMSTMDT-YGQOYJDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.44
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C(F)(F)F)C3)c2cc1OC
InChIKey: JRTNNOOVINPMKT-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.4, ALogP 4.32, HBA 6, HBD 0, PSA 56.71, QED 0.61
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C)C3)c2cc1OC
InChIKey: MUHUODHRRSHCNV-OAHLLOKOSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 365.43, ALogP 3.61, HBA 6, HBD 0, PSA 56.71, QED 0.69
Compound (SMILES): Nc1nc2c(ncn2/C=C2/CC2(CO)CO)c(=O)[nH]1
InChIKey: KMUNHOKTIVSFRA-KXFIGUGUSA-N
Target: Serine/threonine protein kinase UL97 (SINGLE PROTEIN), Human herpesvirus 5
UniProt: P16788
Assay: Inhibition of Human cytomegalovirus pUL97 assessed as inhibition of phosphorylation of 100 to 1000 uM cyclopropavir
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.26, ALogP -1.08, HBA 7, HBD 4, PSA 130.05, QED 0.56
Compound (SMILES): OCCN(CCO)c1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: OLWQHPHBKHEXGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 339.36, ALogP 1.33, HBA 8, HBD 2, PSA 99.92, QED 0.55
Compound (SMILES): COC(CNc1nc2ccccc2n2nc(-c3ccco3)nc12)OC
InChIKey: RFPIQSDOMSITHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 339.36, ALogP 2.57, HBA 8, HBD 1, PSA 86.71, QED 0.54
Compound (SMILES): CN(C)c1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: UJFPJOPSOWGNHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3]ZM241385 from human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 279.3, ALogP 2.6, HBA 6, HBD 0, PSA 59.46, QED 0.56
Compound (SMILES): CCN(CC)c1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: FKAZCMZNFIHEMS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 307.36, ALogP 3.38, HBA 6, HBD 0, PSA 59.46, QED 0.58
Compound (SMILES): COc1cccc2c1C(=O)C1=C(C=CC(C)(C)O1)C2=O
InChIKey: LQAOFMNANKHBPH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 270.28, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): Cc1ccc(-c2nsc(=O)[nH]2)cc1
InChIKey: XXKKENPLAPXKFL-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 192.24, ALogP 1.81, HBA 3, HBD 1, PSA 45.75, QED 0.75
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: RGOMEOHDDSNIEF-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.57, ALogP 3.85, HBA 6, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): CCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: SHSCKELICBAALI-TZIWHRDSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 316.53, ALogP 6.34, HBA 1, HBD 1, PSA 20.23, QED 0.55
Compound (SMILES): CCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: DQKOXMDLNBLQTB-IFMALSPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 330.56, ALogP 6.73, HBA 1, HBD 1, PSA 20.23, QED 0.5
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRRGYYXYXZBQFK-YGQOYJDLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.55, ALogP 1.11, HBA 10, HBD 3, PSA 105.32, QED 0.61
Compound (SMILES): C[Se]C[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LTXNHNQOKWYVBD-ORJDIPHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 438.39
Compound (SMILES): c1cc2cc(c1)Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2
InChIKey: VHGMCOKOKWHSEA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.5, ALogP 7.03, HBA 1, HBD 0, PSA 9.23, QED 0.32
Compound (SMILES): COCCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SOVYQYJLVBXCSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 323.36, ALogP 2.99, HBA 7, HBD 1, PSA 77.48, QED 0.55
Compound (SMILES): COCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: BPYGGXBTIMDSGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.33, ALogP 2.6, HBA 7, HBD 1, PSA 77.48, QED 0.57
Compound (SMILES): NCC(O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: GSTBDAGLBQFPGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.34, ALogP 1.27, HBA 8, HBD 3, PSA 114.5, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C\CC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: OHHHWVVKJOVLEH-QGCZRFHPSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of GST-tagged human recombinant GGDPS expressed in BL21 gold bacteria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.24, ALogP 2.75, HBA 2, HBD 4, PSA 115.06, QED 0.42
Compound (SMILES): Cc1nc2c([nH]1)C(=O)C(Nc1ccc(C(F)(F)F)cc1)=C(Cl)C2=O
InChIKey: PFZYOOYAGCKYLZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 355.7, ALogP 3.68, HBA 4, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccsc2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: GAYTZMWKLZIXTB-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.54, ALogP 3.46, HBA 6, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@@H]4C[C@@H]3C3SC34)ncnc21
InChIKey: WXZHKNSVIRRPQH-OAGDEQAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 409.9, ALogP 0.99, HBA 9, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: SUWMIJWDQITPCK-XBSJUMASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 471.56, ALogP 2.98, HBA 9, HBD 3, PSA 105.32, QED 0.47
Compound (SMILES): Oc1cc2ccc1-c1ccccc1CCc1ccc(cc1)Oc1cccc(c1)CC2
InChIKey: AWANYYTXBZWDHH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 6.74, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): CCCSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UXEKPQOQDUSCTH-AKFWKBCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.55, ALogP 2.19, HBA 9, HBD 3, PSA 105.32, QED 0.59
Compound (SMILES): Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2
InChIKey: CTGIBRGBEVEPID-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.5, ALogP 6.74, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): OCCNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: SYCKILUDHPJMRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 295.3, ALogP 1.94, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): CC(O)CNc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: ADFYNOLTDCSOFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 309.33, ALogP 2.33, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): c1ccc(CCNc2nc3ccccc3n3nc(-c4ccco4)nc23)cc1
InChIKey: SOIJNPBARRJPSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 355.4, ALogP 4.19, HBA 6, HBD 1, PSA 68.25, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: DNLCCAYVZKRIEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in DHER14 cells by Western blot analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4F)cc3F)c2cc1OC
InChIKey: XIRQUSOSPFDYMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in DHER14 cells by Western blot analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: XAABXQUDOMMZLT-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.64, ALogP 5.46, HBA 5, HBD 3, PSA 104.73, QED 0.11
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: JHVTWDAEILLVIX-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 446.57, ALogP 3.85, HBA 6, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: CICRJVLFNFCUOX-UYAOXDASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.5, ALogP 5.95, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C4SC45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WOJWGSZQPSTXLS-XJWDUSQUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 432.51, ALogP -0.11, HBA 10, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2c(O)c1
InChIKey: ZCEPVFMKRVLFDX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.5, ALogP 6.44, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): CCSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RKMCMRNBZHSZIX-OAXCLTTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.52, ALogP 1.8, HBA 9, HBD 3, PSA 105.32, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc-2cc1
InChIKey: VSXIMYQGZUVRSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.5, ALogP 6.44, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCCCCCC(=O)NO
InChIKey: UXUQNAMYHLRRLY-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 440.54, ALogP 3.79, HBA 5, HBD 3, PSA 104.73, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)CCCCCCC(=O)NO
InChIKey: BKOVMQQMYVHKLB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4QQW4
Assay: Inhibition of HDAC1 in rat liver extract
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.54, ALogP 3.46, HBA 6, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): CCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: WMICXNJEJDOUPN-SJLPKXTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 274.45, ALogP 5.17, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: RGRMJFXCHLLHAS-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 288.48, ALogP 5.56, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2ncc([N+](=O)[O-])s2)c1
InChIKey: DDZDDFMFSQEFRO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 279.28, ALogP 2.32, HBA 6, HBD 2, PSA 105.36, QED 0.66
Compound (SMILES): COc1ccc2cc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)ccc2c1
InChIKey: MQPLDEMSGYODSF-HXUWFJFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.49, ALogP 4.47, HBA 7, HBD 0, PSA 65.94, QED 0.45
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5nc(C)ccc5c4)C3)c2cc1OC
InChIKey: ZVHAIWYVZBCKIO-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.48, ALogP 4.16, HBA 7, HBD 0, PSA 69.6, QED 0.48
Compound (SMILES): CSC[C@H]1O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WHNHTEPVSLZKQR-ORJDIPHZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.5, ALogP 1.41, HBA 9, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): COc1cc2ccc1-c1ccccc1CCc1ccc(cc1)Oc1cccc(c1)CC2
InChIKey: UYGWEAIWBIKKSH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.53, ALogP 7.04, HBA 2, HBD 0, PSA 18.46, QED 0.34
Compound (SMILES): Oc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1O)CC2
InChIKey: OAEVJFPPXJHCKV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.5, ALogP 6.44, HBA 3, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCc1ccc(cc1)Oc1cccc(c1)CCc1ccc-2c(OC)c1
InChIKey: GLTFSJARKJFXDI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.55, ALogP 7.05, HBA 3, HBD 0, PSA 27.69, QED 0.34
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CCc1ccccc1-c1ccc(cc1)CC2
InChIKey: KPPHKUBDCAKMJR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 406.53, ALogP 7.04, HBA 2, HBD 0, PSA 18.46, QED 0.34
Compound (SMILES): Oc1cccc(/C=N/NC(=S)N/N=C/c2cccc(O)c2O)c1O
InChIKey: UPXCVSLIDWOSRP-GDWCLCACSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P11412
Assay: Inhibition of yeast G6PD
Measurement: IC50 = 56370 nM (pChEMBL 4.25)
Descriptors: MW 346.37, ALogP 1.34, HBA 7, HBD 6, PSA 129.7, QED 0.21
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)c1
InChIKey: IPBAKYSSGWYRDR-UDWIEESQSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P11412
Assay: Inhibition of yeast G6PD
Measurement: IC50 = 21760 nM (pChEMBL 4.659999847412109)
Descriptors: MW 350.38, ALogP 2.94, HBA 5, HBD 3, PSA 99.6, QED 0.47
Compound (SMILES): CCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: IWAZRTQOOAVKDN-NVXWUHKLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 8626 nM (pChEMBL 5.059999942779541)
Descriptors: MW 260.42, ALogP 4.78, HBA 1, HBD 1, PSA 20.23, QED 0.83
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccn4)C3)c2cc1OC
InChIKey: CEPHQHUNHIGGLV-CYBMUJFWSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 352.39, ALogP 2.7, HBA 7, HBD 0, PSA 69.6, QED 0.7
Compound (SMILES): CCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1
InChIKey: NGNJEMWGXAUJKO-GDBMZVCRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.39, ALogP 4.39, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C(C)C)C3)c2cc1OC
InChIKey: XZXHAZRYGADTJG-MRXNPFEDSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 393.49, ALogP 4.43, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccc5c(c4)CCC5)C3)c2cc1OC
InChIKey: VSCSTNZWXBTXLI-GOSISDBHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A transfected in Sf9 cells by SPA
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.47, ALogP 3.79, HBA 6, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CS)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: VDTJMSRAEDVCIK-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.47, ALogP 0.98, HBA 9, HBD 4, PSA 105.32, QED 0.59
Compound (SMILES): COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4Cl)C3)c2cc1OC
InChIKey: IDUQTNNDVLFGOC-CYBMUJFWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 0, PSA 56.71, QED 0.66
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-CRMRRSEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from adenosine A1 receptor in DDT1MF-2 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69