lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)n1
InChIKey: LQKFPYUAXQMVPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.48, ALogP 4.31, HBA 5, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: FMNHPFYLVZKAJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 576.62, ALogP 8.9, HBA 3, HBD 2, PSA 62.22, QED 0.19
Compound (SMILES): O=C(O)Cc1cccc2c(OCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: BHKSYENPDNOBLX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 577.6, ALogP 8.87, HBA 3, HBD 1, PSA 59.42, QED 0.2
Compound (SMILES): Cc1csc(-c2ccc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)n1
InChIKey: APLBIJUJEBHZMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.5, ALogP 4.29, HBA 5, HBD 2, PSA 88.52, QED 0.61
Compound (SMILES): O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c2ccccc12
InChIKey: UUIQBDLORYXQJP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 576.62, ALogP 8.9, HBA 3, HBD 2, PSA 62.22, QED 0.19
Compound (SMILES): O=C(O)c1cccc2c(NCc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: KJPPQVNZYDPQRM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.59, ALogP 8.97, HBA 3, HBD 2, PSA 62.22, QED 0.2
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(CNc2cccc3c(CC(=O)O)cccc23)c1
InChIKey: OHDRXCKGYPYQAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 500.52, ALogP 7.62, HBA 3, HBD 2, PSA 62.22, QED 0.25
Compound (SMILES): O=C(O)Cc1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIKey: YLJKCCPSAPDTDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity at human LXRalpha
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 486.49, ALogP 7.31, HBA 3, HBD 2, PSA 62.22, QED 0.26
Compound (SMILES): C/C=C/C=C\C=C1\C=C(CCC(=O)NO)C(=O)OC1
InChIKey: LCTLPROJUJRGOK-OYGGHGNESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.29, ALogP 1.81, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): O=C(NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JWKLSUCWQLUDME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.88, ALogP 5.2, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: OMNQOAZYICYSHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.9, ALogP 5.18, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)cc1
InChIKey: NALHPLIRMOUGEI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.45, ALogP 4.42, HBA 4, HBD 2, PSA 99.06, QED 0.57
Compound (SMILES): O=C(CCc1cc2ccccc2oc1=O)NO
InChIKey: HJRCGMHZQDXQAO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 233.22, ALogP 1.23, HBA 4, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)cc1)C(=O)O
InChIKey: WHQBGRNUZQEFND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.46, ALogP 4.4, HBA 4, HBD 2, PSA 99.42, QED 0.6
Compound (SMILES): Cc1ccc2oc(=O)c(CCC(=O)NO)cc2c1
InChIKey: IMWYAYZRQVPCBO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 247.25, ALogP 1.54, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): COCc1nc(-c2ccc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)no1
InChIKey: YFPFSDVGTBAATE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 470.43, ALogP 3.07, HBA 7, HBD 2, PSA 123.42, QED 0.52
Compound (SMILES): O=C(CCc1cc2cc(Cl)ccc2oc1=O)NO
InChIKey: BGTGOVQBCQMVIR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 267.67, ALogP 1.88, HBA 4, HBD 2, PSA 79.54, QED 0.51
Compound (SMILES): COCc1nc(-c2ccc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)no1
InChIKey: XFJMAVNMEITXBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.44, ALogP 3.06, HBA 7, HBD 2, PSA 123.78, QED 0.54
Compound (SMILES): O=C(CCc1cc2cc(Br)ccc2oc1=O)NO
InChIKey: QBKGBIIDSAFPRG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.12, ALogP 1.99, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): COc1ccc2oc(=O)c(CCC(=O)NO)cc2c1
InChIKey: JUDXBTMVZVWJNP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 263.25, ALogP 1.24, HBA 5, HBD 2, PSA 88.77, QED 0.49
Compound (SMILES): Cc1ccc2oc(=O)c(CC(C)C(=O)NO)cc2c1
InChIKey: HNNDIXHHVAZLIV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 261.28, ALogP 1.79, HBA 4, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): Cc1ccc2oc(=O)c(CC(Cc3ccccc3)C(=O)NO)cc2c1
InChIKey: UOINUECLJZQMHR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.38, ALogP 3.01, HBA 4, HBD 2, PSA 79.54, QED 0.43
Compound (SMILES): O=C(Cc1ccc(-c2ccc(Cl)cc2)cc1)NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: DCTZZTABOYYDMY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 482.91, ALogP 5.13, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C)(Oc1ccc(CNC(=O)Cc2ccc(-c3ccc(Cl)cc3)cc2)cc1)C(=O)O
InChIKey: XJHZTSUBHUYMGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.92, ALogP 5.11, HBA 3, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): COc1ccc2sc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2c1
InChIKey: HAKUXQKDYZJDMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.46, ALogP 4.1, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COc1ccc2sc(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)cc2c1
InChIKey: DHGRMXJBZSJFNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha assessed as receptor activation by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.47, ALogP 4.08, HBA 5, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1)OCc1ccccc1
InChIKey: LQRSZKOXQWYBGF-HKBQPEDESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 672.72, ALogP 4.18, HBA 9, HBD 1, PSA 165.46, QED 0.14
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: GZOSMCIZMLWJML-VJLLXTKPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChIKey: XTLJJHGQACAZMS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.12, ALogP -0.23, HBA 3, HBD 3, PSA 107.46, QED 0.59
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OXTQTRNMDRGLGO-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CCCS)cc1
InChIKey: CARKQNSZFCLNKM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.4, ALogP 2.18, HBA 4, HBD 1, PSA 43.37, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: RHKVTWOHZUDRRL-RBBKRZOGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 435.48, ALogP 2.76, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3COCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JGFDLAQFMZZGPG-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 435.48, ALogP 2.76, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
InChIKey: CZFFBEXEKNGXKS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Displacement of 20 nM [3H]GSK304649 from Human immunodeficiency virus 1 integrase by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 444.42, ALogP 0.91, HBA 9, HBD 3, PSA 152.24, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1
InChIKey: CTYWKWPOEWEKJN-ZRDIBKRKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a by fluorescence assay
Measurement: Ki < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 539.06, ALogP 2.81, HBA 7, HBD 2, PSA 139.53, QED 0.47
Compound (SMILES): Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O
InChIKey: WIAKRAUTQVUHHL-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 18440 nM (pChEMBL 4.730000019073486)
Descriptors: MW 547.82, ALogP 5.15, HBA 4, HBD 4, PSA 80.92, QED 0.39
Compound (SMILES): Oc1ccc(Cc2ccc(O)c(O)c2)cc1O
InChIKey: GGOBECRWBXYXEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk plot analysis
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 232.24, ALogP 2.1, HBA 4, HBD 4, PSA 80.92, QED 0.6
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc1
InChIKey: FOMAIMPXVLHOCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.41, ALogP 5.89, HBA 6, HBD 3, PSA 91.41, QED 0.33
Compound (SMILES): CN(C)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: VKTZJUABBWIAJQ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 319.43, ALogP 3.27, HBA 2, HBD 2, PSA 34.94, QED 0.57
Compound (SMILES): CCN(CC)CCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: ACFBMJRLCXKTKH-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 347.49, ALogP 4.05, HBA 2, HBD 2, PSA 34.94, QED 0.52
Compound (SMILES): CC(CN(C)C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: IXVLVAMRDAXUBP-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 3.66, HBA 2, HBD 2, PSA 34.94, QED 0.56
Compound (SMILES): C[n+]1c2ccccc2c(NC2CCNCC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: GRLHUXVTIXQJHW-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 331.44, ALogP 3.46, HBA 2, HBD 3, PSA 43.73, QED 0.49
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: VIGAAZUWBHSXDF-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 333.46, ALogP 3.66, HBA 2, HBD 2, PSA 34.94, QED 0.43
Compound (SMILES): CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: CXQPIKXYNDUORQ-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 361.51, ALogP 4.44, HBA 2, HBD 2, PSA 34.94, QED 0.38
Compound (SMILES): CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: QGABIKDAGIJUTH-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 361.51, ALogP 4.3, HBA 2, HBD 2, PSA 34.94, QED 0.52
Compound (SMILES): CC(C)NCCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: UQCLYNQTNCBNOO-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 347.49, ALogP 4.1, HBA 2, HBD 3, PSA 43.73, QED 0.36
Compound (SMILES): C[n+]1c2ccccc2c(NCCCN2CCCCC2)c2[nH]c3ccccc3c21.[Cl-]
InChIKey: IUGDDBKQBHLLCH-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.52, ALogP 4.59, HBA 2, HBD 2, PSA 34.94, QED 0.4
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]
InChIKey: KVDZSQVEWLLVGB-UHFFFAOYSA-N
Target: Cathepsin B-like cysteine protease (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q6R7Z5
Assay: Inhibition of Trypanosoma brucei CatB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.57, ALogP 5.22, HBA 2, HBD 2, PSA 34.94, QED 0.41
Compound (SMILES): CCOC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: VJFABTBDUNBUDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 498.52, ALogP 4.75, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: PJXKTIHQTMUAES-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.5, ALogP 4.14, HBA 3, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): CC(C)C(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: GGBWNPOUKFVSCD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.55, ALogP 4.78, HBA 3, HBD 2, PSA 64.68, QED 0.46
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)NC1CCN(CC2=CC3CCC(C2)N3C(=O)C2CC2)CC1
InChIKey: LEASHGSZLZHMRT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.53, ALogP 4.53, HBA 3, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CC2
InChIKey: CDCZLRGESVEODJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 510.58, ALogP 5.17, HBA 3, HBD 2, PSA 64.68, QED 0.43
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CCC2
InChIKey: MWIHVEWWSLNWOC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.52, ALogP 4.53, HBA 3, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CCC2
InChIKey: BWCFXDSZIVLIME-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 524.6, ALogP 5.56, HBA 3, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cccc(OC(C)C)c4)CC3)CC1CCC2
InChIKey: BGASECYWIDYDAE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.62, ALogP 4.16, HBA 4, HBD 2, PSA 73.91, QED 0.63
Compound (SMILES): CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(OC(C)C)c4)CC3)CC1CCC2
InChIKey: CDGXEEULJKFSAV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.61, ALogP 4.3, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CC(=O)N1C2CCC1CC(CN1CCC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC1)C2
InChIKey: UUIZLNSNFOSYKR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 470.51, ALogP 4.22, HBA 3, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): CC(=O)N1C2C=C(CN3C4CCC3CC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2
InChIKey: IENZWNOPOBXYDA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: O88410
Assay: Antagonist activity at mouse CXCR3
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.56, ALogP 5.06, HBA 3, HBD 2, PSA 64.68, QED 0.44
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(N)=O)cc3)nc2n1
InChIKey: ZIEOPLAPGXNRCU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.55, ALogP 4.05, HBA 6, HBD 2, PSA 93.79, QED 0.25
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCN4CCN(C)CC4)cc3)nc2n1
InChIKey: XAWKMEQMBAPUEE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 8923 nM (pChEMBL 5.050000190734863)
Descriptors: MW 498.7, ALogP 4.81, HBA 7, HBD 1, PSA 57.18, QED 0.2
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4c[nH]cn4)cc3)nc2n1
InChIKey: HUGJYXBFDDAZEO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 452.59, ALogP 5.14, HBA 6, HBD 2, PSA 79.38, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nc[nH]n4)cc3)nc2n1
InChIKey: KDUCDPQJPZCUHG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.58, ALogP 4.53, HBA 7, HBD 2, PSA 92.27, QED 0.2
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nccs4)cc3)nc2n1
InChIKey: ZKGZBXPPWINVIJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 469.64, ALogP 5.87, HBA 7, HBD 1, PSA 63.59, QED 0.17
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4cccnc4)cc3)nc2n1
InChIKey: YKSZOTJOGVGVFR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 463.61, ALogP 5.81, HBA 6, HBD 1, PSA 63.59, QED 0.18
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCCn4ccnc4)cc3)nc2n1
InChIKey: ZOGXVEIGBUMVTR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.61, ALogP 5.46, HBA 7, HBD 1, PSA 68.52, QED 0.18
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN(C)CCc4cn[nH]c4)cc3)nc2n1
InChIKey: GQEPHZRQVGFQLK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 17470 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.61, ALogP 5.48, HBA 6, HBD 1, PSA 70.59, QED 0.24
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(C)n4)cc3)nc2n1
InChIKey: AYDUKKLNEOXCBX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1792 nM (pChEMBL 5.75)
Descriptors: MW 467.6, ALogP 4.84, HBA 7, HBD 2, PSA 92.27, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4n[nH]c(-c5ccccc5)n4)cc3)nc2n1
InChIKey: XCLXTQXITHWASE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 529.67, ALogP 6.2, HBA 7, HBD 2, PSA 92.27, QED 0.13
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4nnc(N)s4)cc3)nc2n1
InChIKey: ZFGVHTJRILVQEN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 485.64, ALogP 4.85, HBA 9, HBD 2, PSA 102.5, QED 0.18
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(=O)c4ccccc4N)cc3)nc2n1
InChIKey: LQOQPLJMWKFALQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 phosphorylation by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.65, ALogP 6.03, HBA 7, HBD 2, PSA 93.79, QED 0.08
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1
InChIKey: GSNOJXUTLNGZEZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 469.61, ALogP 4.78, HBA 6, HBD 1, PSA 85, QED 0.32
Compound (SMILES): CCNC(=O)NC1CCN(Cc2ccc(-c3nc4nc(SC)ncc4cc3-c3ccccc3)cc2)CC1
InChIKey: HOMHJTJWACGWMP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 512.68, ALogP 5.36, HBA 6, HBD 2, PSA 83.04, QED 0.26
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)NCCC(N)=O)CC4)cc3)nc2n1
InChIKey: AYBAQJBGLXKFMK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.69, ALogP 4.28, HBA 7, HBD 2, PSA 114.1, QED 0.24
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)CNC(C)=O)CC4)cc3)nc2n1
InChIKey: QCSBUEMDGVYHPM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 5127 nM (pChEMBL 5.289999961853027)
Descriptors: MW 540.69, ALogP 4.3, HBA 7, HBD 2, PSA 100.11, QED 0.25
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(N)s5)CC4)cc3)nc2n1
InChIKey: BVMOTFUJGCIPKD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 525.71, ALogP 5.89, HBA 9, HBD 1, PSA 93.71, QED 0.22
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1
InChIKey: XVJPZVILDPXQTC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 546.7, ALogP 6.33, HBA 7, HBD 1, PSA 83.9, QED 0.19
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1
InChIKey: FMXCGIWWQFOSTJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 1304 nM (pChEMBL 5.880000114440918)
Descriptors: MW 571.71, ALogP 6.91, HBA 9, HBD 0, PSA 93.72, QED 0.15
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5cc(-c6ccncc6)[nH]n5)CC4)cc3)nc2n1
InChIKey: HEJHZECVCFFTIH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 569.74, ALogP 7.25, HBA 7, HBD 1, PSA 83.48, QED 0.16
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: JTBJVILIKCZILP-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 570.73, ALogP 6.64, HBA 8, HBD 1, PSA 96.37, QED 0.17
Compound (SMILES): COc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: VOHKPPOYXDJURU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 554.66, ALogP 5.93, HBA 8, HBD 1, PSA 105.6, QED 0.26
Compound (SMILES): N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: CCGWIBJBGYEFLK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 549.64, ALogP 5.79, HBA 8, HBD 1, PSA 120.16, QED 0.28
Compound (SMILES): NC(=O)c1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: MKCRPVFQAIQPQA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 567.66, ALogP 5.02, HBA 8, HBD 2, PSA 139.46, QED 0.27
Compound (SMILES): CNc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(-c6ccccn6)[nH]5)CC4)cc3)nc2n1
InChIKey: BGRGYPWSRFVWGD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 phosphorylation by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 553.67, ALogP 5.96, HBA 8, HBD 2, PSA 108.4, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: YUGLYYVELHWGBE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.52, ALogP 5.42, HBA 5, HBD 2, PSA 68.01, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIKey: HSSLGYDACJZTFW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.47, ALogP 4.69, HBA 4, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccccc3[nH]2)cc1
InChIKey: XDBOAFOJZRJJBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 4.01, HBA 4, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1
InChIKey: CTDCQJLZGINRKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.85, ALogP 4.93, HBA 5, HBD 3, PSA 93.18, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(Br)cc3s2)cc1
InChIKey: UBEDKYNGAVJFEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.37, ALogP 5.51, HBA 5, HBD 3, PSA 80.04, QED 0.35
Compound (SMILES): COc1ccc2nc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)sc2c1
InChIKey: RVNVHIPWKUWMGL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 4.75, HBA 6, HBD 3, PSA 89.27, QED 0.4
Compound (SMILES): COc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1
InChIKey: QKVOWBOTBUOZJM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 4.7, HBA 5, HBD 3, PSA 93.03, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4cccnc4)cc3s2)cc1
InChIKey: AAXGKCJKCNFLDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 497.65, ALogP 6.43, HBA 7, HBD 3, PSA 92.93, QED 0.17
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCc4ccccn4)cc3s2)cc1
InChIKey: JSFUWUVMPZEHJW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 497.65, ALogP 6.43, HBA 7, HBD 3, PSA 92.93, QED 0.17
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccc(NCCN4CCOCC4)cc3s2)cc1
InChIKey: TWGZILOJVHVTLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.7, ALogP 5.17, HBA 8, HBD 3, PSA 92.51, QED 0.21
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1
InChIKey: UFNUYYXZNINYFN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human T24 cells assessed as induction of histone H4 acetylation after 16 hrs relative to MS-275
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 503.63, ALogP 4.45, HBA 8, HBD 3, PSA 101.74, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCC)c1=O
InChIKey: IWZAITCKZZQXCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.46, ALogP 2.62, HBA 7, HBD 1, PSA 90.5, QED 0.52
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CCC)c1=O
InChIKey: NJXVKVMVLZPERB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIKey: IDMQLXNSDSLNNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: PAZHIGAJOKRYPV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 336.36, ALogP 1.34, HBA 6, HBD 2, PSA 101.36, QED 0.59
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: KAYVCWBEIZTVCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 350.38, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: KWOQGNHDXLJPBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.41, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c1=O
InChIKey: HHCAKTUURWOQFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 364.41, ALogP 1.98, HBA 6, HBD 2, PSA 101.36, QED 0.57
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: RYWZIMZRPYRIOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.39, ALogP 1.73, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: LMHCZAIOWQUQDU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 354.35, ALogP 1.48, HBA 6, HBD 2, PSA 101.36, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: OFXKKKKJJGJUBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 404.35, ALogP 2.36, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: ZIRDIKJQVSWMQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 368.37, ALogP 1.87, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: SEKFWEUZFWPIIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.38, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.52
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: JBGRNTKBOQPADE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.4, ALogP 2.26, HBA 6, HBD 2, PSA 101.36, QED 0.53
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: WHFPIHBGEYJNRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 432.41, ALogP 3.14, HBA 6, HBD 2, PSA 101.36, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c1=O
InChIKey: NMUVNLBTHYOWDK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 382.4, ALogP 2.12, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
InChIKey: WALBISMSNYUHII-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 432.41, ALogP 3, HBA 6, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: MPEVYLSAXRNPKT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.38, ALogP 1.87, HBA 6, HBD 2, PSA 101.36, QED 0.55
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: MEVIOSZNKOHQTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 430.39, ALogP 2.75, HBA 6, HBD 2, PSA 101.36, QED 0.51
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(c5nc6ccc(F)cc6[nH]5)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: ZITKIWQPLLVEKI-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 529.62, ALogP 6.34, HBA 6, HBD 2, PSA 96.61, QED 0.27
Compound (SMILES): Nc1ncnc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cc12
InChIKey: CCUQHOVPLNKBBL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 in human C33A cells by immunoprecipitation kinase assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 528.62, ALogP 4.5, HBA 10, HBD 2, PSA 137.55, QED 0.33
Compound (SMILES): CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)nc2n1
InChIKey: MAMNMVNADHVXSH-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 559.7, ALogP 5.64, HBA 10, HBD 1, PSA 111.53, QED 0.2
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccccc5)n4)c3)[nH]c2c1=O
InChIKey: SFKVNTJTARTRFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.42, ALogP 1.78, HBA 9, HBD 2, PSA 140.28, QED 0.43
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: HWHLLTUJISZFDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 452.86, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
InChIKey: KZGZJGCFZAFFTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.41, ALogP 2.8, HBA 9, HBD 2, PSA 140.28, QED 0.38
Compound (SMILES): CCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c1=O
InChIKey: QSEYHOMIGYEFFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 466.89, ALogP 2.83, HBA 9, HBD 2, PSA 140.28, QED 0.38
Compound (SMILES): CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c1=O
InChIKey: DLJCOAYSXAVQNE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 500.44, ALogP 3.05, HBA 9, HBD 2, PSA 140.28, QED 0.37
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: FWCSLQNJBDINJZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 464.87, ALogP 2.44, HBA 9, HBD 2, PSA 140.28, QED 0.39
Compound (SMILES): O=c1[nH]c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2c(=O)n1CC1CC1
InChIKey: KRBXOPQSJDTUNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 498.43, ALogP 2.8, HBA 9, HBD 2, PSA 140.28, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIKey: IUHRTIPHEUHZTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 417.43, ALogP 2.39, HBA 8, HBD 2, PSA 127.39, QED 0.44
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2c1=O
InChIKey: KFTSTPKLPSPVSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 451.87, ALogP 3.04, HBA 8, HBD 2, PSA 127.39, QED 0.41