lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCCNCCCNC1=CC(=O)C(NCCCNCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)=CC1=O
InChIKey: OWEZYYQDVVGJQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate after 20 mins by Ellmans method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 922.79, ALogP 7.64, HBA 10, HBD 8, PSA 164.52, QED 0.02
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: GKECZGRACAHMPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 243.27, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCCO
InChIKey: JWDGJWBUHXYDDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 259.27, ALogP 1.05, HBA 7, HBD 2, PSA 102.99, QED 0.73
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccccc3)ncnc21
InChIKey: UOPPURMDKAISKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.35, ALogP 2.8, HBA 6, HBD 1, PSA 85.84, QED 0.62
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: AFPYJJLDUPLMID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.42, ALogP 4.54, HBA 6, HBD 1, PSA 85.84, QED 0.48
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)C(c3ccccc3)c3ccccc3)ncnc21
InChIKey: QFHPYCPHWRVLNT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.45, ALogP 4.39, HBA 6, HBD 1, PSA 85.84, QED 0.47
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc21
InChIKey: QVZCNOLUHYEZHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.48, ALogP 4.38, HBA 7, HBD 1, PSA 95.07, QED 0.4
Compound (SMILES): Cc1ccc(COc2ccc(CC(=O)Nc3ncnc4c3nc(-c3ccco3)n4C)cc2)cc1
InChIKey: XOPAXWANUONHMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.5, ALogP 4.69, HBA 7, HBD 1, PSA 95.07, QED 0.38
Compound (SMILES): Cn1c(-c2ccco2)nc2c(NC(=O)Nc3ccccc3)ncnc21
InChIKey: DXWQJCOIUWSUNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.34, ALogP 3.27, HBA 6, HBD 2, PSA 97.87, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncnc3c2nc(-c2ccco2)n3C)cc1
InChIKey: CSLLNGSZGCWLDE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.37, ALogP 3.58, HBA 6, HBD 2, PSA 97.87, QED 0.59
Compound (SMILES): CCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: SUGBMFVITGLGIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 229.24, ALogP 1.69, HBA 6, HBD 1, PSA 82.76, QED 0.72
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: HBWZWSVAQBRFRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 215.22, ALogP 1.21, HBA 6, HBD 1, PSA 82.76, QED 0.66
Compound (SMILES): Nc1ncnc2c1nc(-c1ccco1)n2CCO
InChIKey: MSXARAZRKUHRJO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 245.24, ALogP 0.66, HBA 7, HBD 2, PSA 102.99, QED 0.7
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: KRQUQAQHMVDXTH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 457.93, ALogP 5.32, HBA 6, HBD 3, PSA 100.52, QED 0.33
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged wild type aurora-A at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Oc3c(Cl)cnc4[nH]c(-c5cn(C)nc5C)nc34)cc2)on1
InChIKey: AFWWHBTVEBALQB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.89, ALogP 4.66, HBA 8, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccncc4)cc3)c(Cl)cnc2[nH]1
InChIKey: ZBCLLHNIOJFNHN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4cccnc4)cc3)c(Cl)cnc2[nH]1
InChIKey: QRBCCMOBWXTBEW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal HIS-tagged aurora-A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.9, ALogP 4.76, HBA 7, HBD 2, PSA 110.61, QED 0.39
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of N-terminal Myc tagged wild type aurora-A at T288 in human HCT116 cells after 2 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): O=P(O)(O)C(Nc1ncnc2sc(-c3ccc(C(F)(F)F)cc3)cc12)P(=O)(O)O
InChIKey: FEDNYBHZZJXBDK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated for 10 mins prior to substrate addition measured after 8 mins by scintillation counting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 469.27, ALogP 3.43, HBA 6, HBD 5, PSA 152.87, QED 0.35
Compound (SMILES): Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-SFHVURJKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Binding affinity to Mycobacterium tuberculosis NAD+-bound form of full length inhA (1 to 255) by isothermal titration calorimetry assay
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(NC(=O)Cc3c(F)cccc3F)s2)n1
InChIKey: LBTQISHPRWJOLN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.44, ALogP 3.02, HBA 7, HBD 2, PSA 88, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZPIPOBYWEXESSF-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.53, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: YAQRLZQYOQZQDV-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.47, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: SSTFAQARXUDMNY-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 344.5, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): Cc1cccc(-n2nc(C(=O)O)cc2-c2ccccc2)c1
InChIKey: XDKDJRWOHMIRGN-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N protein (unknown origin) by HSQC NMR-based titration method
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RSWLTGWUCSWTHA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Displacement of FITC-ATRIP2 from RPA70N (1 to 120) (unknown origin) by FPA assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccc(Cl)cc4)nc23)CC1
InChIKey: XBNFKAJLSRWMJV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.87, ALogP 3.24, HBA 7, HBD 1, PSA 57.18, QED 0.77
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: JZMYBXLGJITHJK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.83, ALogP 4.08, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): Clc1ncnc2sc(Nc3ccccc3)nc12
InChIKey: NYPFZLVPIOCYGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.73, ALogP 3.48, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: KGFDYSUSOUEZEF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.75, ALogP 3.49, HBA 6, HBD 1, PSA 59.93, QED 0.75
Compound (SMILES): Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1
InChIKey: HQIACZUVSXRGGU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.17, ALogP 4.14, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): O=C(Nc1nc2c(Cl)ncnc2s1)c1ccccc1
InChIKey: UMGRVNKOCAXERC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.74, ALogP 2.99, HBA 5, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): c1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: FJTULRDAZPXBDV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.39, ALogP 2.67, HBA 7, HBD 1, PSA 63.17, QED 0.8
Compound (SMILES): c1ccc(Nc2nc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: JXYSIRCOMXVPIJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.41, ALogP 3.82, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCN(CC)c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: FDONJOSUHNVAFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.4, ALogP 3.68, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CN(C)c1ncnc2sc(Nc3ccccc3)nc12
InChIKey: FWAWUUVYNDMIAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.35, ALogP 2.9, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccccc4)nc23)CC1
InChIKey: VSBQTUMBNUNEDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.43, ALogP 2.58, HBA 7, HBD 1, PSA 57.18, QED 0.8
Compound (SMILES): c1ccc(Nc2nc3c(N4CCNCC4)ncnc3s2)cc1
InChIKey: UIOXTFHJUQBRAP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.4, ALogP 2.24, HBA 7, HBD 2, PSA 65.97, QED 0.77
Compound (SMILES): CCN1CCN(c2ncnc3sc(Nc4ccccc4)nc23)CC1
InChIKey: VUMXVAVTACGLEO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.46, ALogP 2.97, HBA 7, HBD 1, PSA 57.18, QED 0.79
Compound (SMILES): c1ccc(Nc2nc3c(N4CCC(N5CCCCC5)CC4)ncnc3s2)cc1
InChIKey: UZSKMXVNIIITKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.28, HBA 7, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: WYBMDGVKXNQXJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.83, ALogP 3.32, HBA 7, HBD 1, PSA 63.17, QED 0.78
Compound (SMILES): Clc1ccc(Nc2nc3c(N4CCCCC4)ncnc3s2)cc1
InChIKey: LRXPBLSCEQOYMN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.86, ALogP 4.47, HBA 6, HBD 1, PSA 53.94, QED 0.76
Compound (SMILES): CCN(CC)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: LCWHOXGVDBIAJN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.85, ALogP 4.33, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): CN(C)c1ncnc2sc(Nc3ccc(Cl)cc3)nc12
InChIKey: DXAMNLXTQXWCLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHOK1 cell membrane assessed as inhibition of NECA-stimulated adenylyl cyclase activity incubated for 20 mins in presence of [alpha32P]ATP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.79, ALogP 3.55, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O
InChIKey: YJPASFGBZHPHCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 463.03, ALogP 6.51, HBA 7, HBD 2, PSA 88, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
InChIKey: PJVMDPJTOXZKKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate incubated 5 to 10 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: HGNSKHRWYAJRBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.53, ALogP 3.12, HBA 5, HBD 3, PSA 100.03, QED 0.42
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: QVCOEHDVYXQCHW-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 384.39, ALogP 2.7, HBA 6, HBD 0, PSA 60.25, QED 0.69
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: NKUNFNVAHJNALA-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1
InChIKey: JOPYOUMYBIOXDP-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: KFEKXXFPCURVGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.35, ALogP 2.14, HBA 6, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): Cn1c(N2CCOC(c3ccccc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: INOJXUNPXDYZIP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.41, ALogP 2.42, HBA 6, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIKey: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) in presence of 25 uM ATP incubated for 1 hr by Z'Lyte assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 459.51, ALogP 2.92, HBA 6, HBD 3, PSA 108.58, QED 0.49
Compound (SMILES): c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1
InChIKey: DBUIDMKLHBXFJG-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: MYCKNKHATQGHEV-YADHBBJMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 364.54, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.74
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=S)N1
InChIKey: HZXJNCWJQXMVSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from adenosine A2A receptor in human HeLa cells after 30 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.35, ALogP 2.02, HBA 4, HBD 2, PSA 63.5, QED 0.65
Compound (SMILES): C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: PIRWRQQYRXWTII-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK (unknown origin) using poly[Glu:Tyr] as substrate by nanoliter kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 515.42, ALogP 5.83, HBA 5, HBD 2, PSA 80.48, QED 0.43
Compound (SMILES): Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
InChIKey: UZVPIJMLVISXHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes measured after compound pre-incubation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.88, ALogP 5.39, HBA 4, HBD 2, PSA 87.98, QED 0.35
Compound (SMILES): Nc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: YIJWSWGNFRVEHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 362.41, ALogP 3.94, HBA 6, HBD 2, PSA 94.03, QED 0.57
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1
InChIKey: XYPITQNKWLZVKI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 445.5, ALogP 2.63, HBA 6, HBD 2, PSA 117.95, QED 0.56
Compound (SMILES): CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
InChIKey: XONVFTCAGXZIPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 30 mins preincubation by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 470.48, ALogP 3.29, HBA 7, HBD 2, PSA 123.42, QED 0.4
Compound (SMILES): CC(C)(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: YUAUQYXSYMIINF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 601.59, ALogP 5.11, HBA 6, HBD 0, PSA 97.82, QED 0.43
Compound (SMILES): CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: NLTKWBJFNLWOOZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2-mediated calcium influx in HEK cells by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 535.58, ALogP 4.35, HBA 5, HBD 0, PSA 88.59, QED 0.42
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: MOCKCIARDSIELI-UHFFFAOYSA-N
Target: Taste receptor type 2 member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW2
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.48, ALogP 3.78, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFR-beta (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFR-beta (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)nc1
InChIKey: UGDJVSURAKMIPU-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced cAMP production preincubated for 30 mins measured after 60 mins
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 352.83, ALogP 2.58, HBA 6, HBD 0, PSA 60.46, QED 0.72
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ccnc4c3)c(F)c2)C(=O)O1
InChIKey: OMGYQMYQUBRDBB-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.37, ALogP 2.6, HBA 5, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ncnc4c3)c(F)c2)C(=O)O1
InChIKey: NWLPPUYKURFGOD-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.36, ALogP 2, HBA 6, HBD 1, PSA 88.83, QED 0.76
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ccnc3c2)c(F)c1
InChIKey: URBPETAAWZXGNX-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.37, ALogP 2.76, HBA 7, HBD 0, PSA 77.55, QED 0.55
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ncnc3c2)c(F)c1
InChIKey: YQZRXRDKNNOEBQ-AWEZNQCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.36, ALogP 2.15, HBA 8, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 midazolam site in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: LQOIAHRPEWFITJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.89, ALogP 3.79, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: Inhibition of human SGK2 in presence of 500 uM ATP
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(Br)c3)c3ccccc3n2)cc1OC
InChIKey: FMKANKXZEZVIRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.31, ALogP 5.82, HBA 5, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC
InChIKey: NPEXIJINZNZJDD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.47, ALogP 5.07, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): Cc1c(CNC(CO)CO)c(O)[nH]c(=O)c1C#N
InChIKey: GDESQZDNNPOGEO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CNCC(O)CO)c(O)[nH]c(=O)c1C#N
InChIKey: QEJXWZUSQAHDPG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP -1.3, HBA 6, HBD 5, PSA 129.37, QED 0.44
Compound (SMILES): Cc1c(CN(C)C)c(O)[nH]c(=O)c1C#N
InChIKey: KMGINBJHOIRXCS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 207.23, ALogP 0.32, HBA 4, HBD 2, PSA 80.12, QED 0.73
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IQCKJUKAQJINMK-HUBRGWSESA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)-mediated H3K79 methylation by cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 618.58, ALogP 3.61, HBA 9, HBD 5, PSA 150.79, QED 0.23
Compound (SMILES): COC(=O)N1C[C@@H]2CCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
InChIKey: CIZDIEPYKQXGQG-SWQDIRLTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 299.37, ALogP 2.19, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phosphate turnover preincubated for 45 mins before L-quisqualic acid challenge measured after 15 mins by IPone assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.4, ALogP 2.72, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1c(C)noc1C
InChIKey: CJUSJFAZUSWFLY-KXBFYZLASA-N
Target: Histamine receptor H3 (SINGLE PROTEIN), Macaca mulatta
UniProt: Q865E1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant rhesus monkey histamine H3 receptor transfected in CHO cells after 1 hr by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 382.51, ALogP 3.92, HBA 5, HBD 1, PSA 61.61, QED 0.87
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)ncnc21
InChIKey: GKECZGRACAHMPZ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 243.27, ALogP 2.08, HBA 6, HBD 1, PSA 82.76, QED 0.76
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)Nc4ccccc4)cc3)c(Cl)cnc2[nH]1
InChIKey: CNHCGAFMYXVVCT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of autophosphorylation of aurora-A T217E mutant at T288 in human HeLa cells after 2 hrs
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 458.91, ALogP 5.36, HBA 6, HBD 2, PSA 97.72, QED 0.37
Compound (SMILES): Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1
InChIKey: WHIMJTFHOFINSI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal Myc tagged aurora-B-mediated histone H3 phosphorylation at S10 in human HeLa cells after 2 hrs
Measurement: IC50 = 24240 nM (pChEMBL 4.619999885559082)
Descriptors: MW 436.9, ALogP 4.39, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: UXRSVTXAGGLLHU-SFHVURJKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.5, ALogP 3.83, HBA 9, HBD 2, PSA 88.75, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZPIPOBYWEXESSF-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.53, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCOC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: YAQRLZQYOQZQDV-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.47, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: SSTFAQARXUDMNY-IRJFHVNHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 344.5, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-RUCARUNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: RSWLTGWUCSWTHA-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70NAB (unknown origin) by FPA assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(C)cc3)cs2)n1)C(=O)O
InChIKey: PJVMDPJTOXZKKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human polymorphonuclear leukocytes using arachidonic acid as substrate incubated 15 mins prior to substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1.Cl
InChIKey: LAPLTUOBTFZVKW-LMOVPXPDSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of t-PA (unknown origin)
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: NKUNFNVAHJNALA-QGZVFWFLSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated GS1 peptide and [gamma-32P]ATP as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIKey: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) incubated for 1 hr by Z'Lyte assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 459.51, ALogP 2.92, HBA 6, HBD 3, PSA 108.58, QED 0.49