lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: RAJJUUJWYSNNFB-MUZWYTLNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 420.62, ALogP 5.61, HBA 2, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)s1
InChIKey: RBDXMLYCZKSKHX-OKBRVIPFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 440.67, ALogP 5.98, HBA 3, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: NANQYNXGFGPELV-SHCORVSCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 < 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 455.06, ALogP 6.26, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: ZQILZUIFOHLKHJ-JOMKWTIYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 436.62, ALogP 5.44, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: OMFYQFNPSPKZFA-KGBLJUBMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 450.64, ALogP 5.58, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: AKFPOKNYHMXDIT-ROTRRZJSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 450.64, ALogP 5.83, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): NC1CCC2(CC1)C1CC3CC(C1)CC2C3
InChIKey: VNTMIVFMVGTSHV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel V27A mutant by two-electrode voltage clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 219.37, ALogP 3.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): c1csc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
InChIKey: PBZWFIHUWUZQDJ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel S31N mutant by two-electrode voltage clamp assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.45, ALogP 4.46, HBA 4, HBD 1, PSA 38.06, QED 0.91
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 NADH-bound form of full length inhA (1 to 255) by SPR assay
Measurement: Kd = 11.5 nM (pChEMBL 7.940000057220459)
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: Binding affinity to Mycobacterium tuberculosis InhA in presence of NAD+
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(Nc3ncn(Cc4c(F)cccc4F)n3)s2)n1
InChIKey: CHHHEJNQMGBWRA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.49, ALogP 3.22, HBA 10, HBD 2, PSA 101.64, QED 0.48
Compound (SMILES): Cc1csc(C(C)(O)c2nnc(NC(=O)Cc3c(F)cccc3F)s2)n1
InChIKey: LBTQISHPRWJOLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor (unknown origin)
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 396.44, ALogP 3.02, HBA 7, HBD 2, PSA 88, QED 0.69
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3nncc3-c3cccc4ccccc34)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: NJGXFQBBNYXSOV-FBCOBZBLSA-J
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-mediated [H3]TTP incorporation into poly(rA)-oligo(dT)16 DNA preincubated for 5 mins prior to primer/template and substrate addition by liquid scintillation spectrometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 659.38, ALogP 2.13, HBA 13, HBD 5, PSA 254.62, QED 0.15
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(Cc1ccccc1)c1ccccn1
InChIKey: RIOGABQFLRLYLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 6563 nM (pChEMBL 5.179999828338623)
Descriptors: MW 319.36, ALogP 3.79, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CCCc1cc(C(=O)N(c2ccccc2)C2CCCCC2)no1
InChIKey: RJOZRWRAHGAJGQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.41, ALogP 4.61, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): O=C(c1cc(C2CCCCC2)on1)N(C1CCCCC1)C1CCCCC1
InChIKey: KULQLZKQQHKTID-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 358.53, ALogP 5.83, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): O=C(c1cc(C2CCCC2)on1)N(C1CCCCC1)C1CCCCC1
InChIKey: IKKTXVDCGJIDIH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.5, ALogP 5.44, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCOc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1OCC
InChIKey: MNTCJMJDKMJXDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells after 4 hrs by fluorescence assay
Measurement: EC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 440.58, ALogP 6.25, HBA 5, HBD 0, PSA 64.8, QED 0.49
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 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.53, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1
InChIKey: ZRYSIPZYVQINMW-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 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 300.45, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
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 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 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 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-UUVSWYNWSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)o1
InChIKey: MGUVQRGVUWXOGD-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 710000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 240.62, ALogP 3.44, HBA 2, HBD 1, PSA 50.44, QED 0.87
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 (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 580000 nM (pChEMBL 3.240000009536743)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc(OCc3ccc(-c4ccc(C(=O)O)o4)cc3)cc2)c1
InChIKey: ZSLZQFLXJWWMLW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) (unknown origin) expressed in Escherichia coli BL21-DE3 cells by FPA assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.5, ALogP 6.08, HBA 6, HBD 2, PSA 114.79, QED 0.27
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-ss-DNA from RPA70NAB domain (unknown origin) by FPA assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 626.91, ALogP 7.62, HBA 6, HBD 3, PSA 117.59, QED 0.15
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1
InChIKey: JZRRRFGHBXIXDI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 335.27, ALogP 3.5, HBA 6, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): N#Cc1cccc(C(=O)Oc2ccc3c4c(cccc24)C(=O)O3)c1
InChIKey: OREWPGOEPAQSRB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 315.28, ALogP 3.46, HBA 5, HBD 0, PSA 76.39, QED 0.53
Compound (SMILES): CCOC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: NKOFUESMSYSNNX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 258.23, ALogP 2.91, HBA 5, HBD 0, PSA 61.83, QED 0.47
Compound (SMILES): C=CC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: VUFLXOZDVZNBJU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.21, ALogP 2.46, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccco1
InChIKey: XATCLDDNQMSADP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.24, ALogP 3.18, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): O=C1Oc2ccc(OC(=O)C3CCCCC3)c3cccc1c23
InChIKey: LPRMTOLZMMBLNL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 296.32, ALogP 3.86, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): C/C=C/C(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIKey: OPHQRRYEVJSGFL-DUXPYHPUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P13100
Assay: Inhibition of Pneumocystis carinii thymidylate synthase using MTHF and dUMP as substrates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.85, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): CN1CCN(c2ncnc3sc(Nc4ccc(Cl)cc4)nc23)CC1
InChIKey: XBNFKAJLSRWMJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 8390 nM (pChEMBL 5.079999923706055)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membrane after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.79, ALogP 3.55, HBA 6, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc4ccccc4c3)cs2)n1)C(=O)O
InChIKey: DPTJZCWSTSZTFW-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.98, ALogP 6.11, HBA 7, HBD 2, PSA 88, QED 0.2
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1
InChIKey: ICVVXTDMPDJJEV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.31, ALogP 4.83, HBA 7, HBD 2, PSA 88, QED 0.34
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc12
InChIKey: UCPBLSHCPJHPDF-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 539.47, ALogP 7.72, HBA 7, HBD 2, PSA 88, QED 0.12
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccccc3)cs2)n1)C(=O)O
InChIKey: YJPASFGBZHPHCG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 477.06, ALogP 6.82, HBA 7, HBD 2, PSA 88, QED 0.14
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)O
InChIKey: JJSVZPDYZGXUSG-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 541.92, ALogP 7.28, HBA 7, HBD 2, PSA 88, QED 0.11
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2OC(F)F)C1
InChIKey: GMYAFDWQODYJNI-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 648.15, ALogP 2.76, HBA 8, HBD 2, PSA 128.36, QED 0.38
Compound (SMILES): CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cc(F)cc(N3CCCCC3=O)c2Cl)CC1
InChIKey: PVTLJXXAPWJMAT-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 620.56, ALogP 2.56, HBA 7, HBD 2, PSA 119.13, QED 0.47
Compound (SMILES): Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: PTXJXFPWGGWVTB-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 584.12, ALogP 0.92, HBA 8, HBD 2, PSA 128.36, QED 0.47
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(O)CC1
InChIKey: RKLBLCDJBJDJCD-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 623.15, ALogP 2.86, HBA 9, HBD 2, PSA 142.28, QED 0.37
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](Cc1cc(-c2ccc(Cl)s2)on1)C(=O)N1CCC(OC)CC1
InChIKey: VOALXMVXTCHJGT-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 637.18, ALogP 3.51, HBA 9, HBD 1, PSA 131.28, QED 0.36
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOCC1
InChIKey: QHRDZTQSQGOQEL-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.1, ALogP 1.26, HBA 8, HBD 2, PSA 134.35, QED 0.45
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCCCC1
InChIKey: ZJJGXYMWSZBKRL-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 583.13, ALogP 2.42, HBA 7, HBD 2, PSA 125.12, QED 0.47
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(C)CC1
InChIKey: IFEIYEIENSCXHQ-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 597.16, ALogP 2.66, HBA 7, HBD 2, PSA 125.12, QED 0.46
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCN(C)CC1
InChIKey: WYNLVLPLLLZQBA-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 598.15, ALogP 1.18, HBA 8, HBD 2, PSA 128.36, QED 0.44
Compound (SMILES): Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: CWTUIDUKGNNNBR-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 585.1, ALogP 1.4, HBA 8, HBD 2, PSA 134.35, QED 0.48
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(OC)CC1
InChIKey: CWEMMPPJSUYKOM-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 613.16, ALogP 2.04, HBA 8, HBD 2, PSA 134.35, QED 0.42
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(O)CC1
InChIKey: IYGMCUZMVSMAMD-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 599.13, ALogP 1.39, HBA 8, HBD 3, PSA 145.35, QED 0.4
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCOCC2=O)c1Cl)C(=O)N1CCC(O)CC1)c1ccc(Cl)s1
InChIKey: FGYIMJYGPJYJGY-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 605.52, ALogP 1.48, HBA 8, HBD 3, PSA 145.35, QED 0.41
Compound (SMILES): CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCOCC3=O)c2Cl)CC1
InChIKey: QPWHQTWCVWZMSE-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 604.54, ALogP 1.27, HBA 8, HBD 2, PSA 128.36, QED 0.46
Compound (SMILES): CN1CCN(C(=O)[C@H](CNC(=O)c2ccc(Cl)s2)NS(=O)(=O)c2cccc(N3CCCC3=O)c2Cl)CC1
InChIKey: SGWQBTZXXBLNJR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 588.54, ALogP 2.03, HBA 7, HBD 2, PSA 119.13, QED 0.49
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C3(C(=O)N4CCCC4)CC3)ccc21
InChIKey: HGNSKHRWYAJRBQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.53, ALogP 3.12, HBA 5, HBD 3, PSA 100.03, QED 0.42
Compound (SMILES): CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: CZDGBCPZABMRBF-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 597.69, ALogP 4.73, HBA 6, HBD 3, PSA 134.49, QED 0.31
Compound (SMILES): Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CCCc1ccc(N)cn1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: ZRRJMTSVAONQLU-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 555.65, ALogP 4.48, HBA 6, HBD 2, PSA 118.28, QED 0.4
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 568.12, ALogP 1.69, HBA 7, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: HQYAEMFSPZJINF-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 595.09, ALogP 4.62, HBA 6, HBD 2, PSA 108.47, QED 0.4
Compound (SMILES): CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: XGLKULBJMCIVFX-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 609.12, ALogP 4.88, HBA 6, HBD 2, PSA 108.47, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Cl)s1)C(=O)N1CCC(=C(F)F)CC1
InChIKey: BSTBGGWHKDCILF-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 595.09, ALogP 5.22, HBA 6, HBD 2, PSA 108.47, QED 0.37
Compound (SMILES): CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1csc(Cl)c1)C(=O)N1CCOCC1
InChIKey: KQPFUOSLSLREAQ-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 563.1, ALogP 2.96, HBA 7, HBD 2, PSA 117.7, QED 0.41
Compound (SMILES): CCc1c(-c2ccccn2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: OQYJSEGEYSKAGD-UWJYYQICSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 577.13, ALogP 3.35, HBA 7, HBD 2, PSA 117.7, QED 0.4
Compound (SMILES): CCc1c(N2CCCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: MIMFPYZFIMECLR-HKUYNNGSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 597.16, ALogP 2.81, HBA 7, HBD 2, PSA 125.12, QED 0.46
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: YJNVYIQRUCUHIU-WMZOPIPTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 583.13, ALogP 2.41, HBA 7, HBD 2, PSA 125.12, QED 0.47
Compound (SMILES): CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCOC[C@@H]1C
InChIKey: BFXKZYUODLSNBX-WMZOPIPTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using S-2765 as substrate measured up to 20 mins by chromogenic assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 599.13, ALogP 1.65, HBA 8, HBD 2, PSA 134.35, QED 0.45
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncc2)cc1=O
InChIKey: FZPYWVVOFIWWAQ-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O
InChIKey: CGPNMZPDXHJVBV-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.4, ALogP 1.69, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)cc1
InChIKey: RNVKAFMBGLDRGV-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): COc1cccc([C@H]2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCO2)c1
InChIKey: JOPYOUMYBIOXDP-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccccc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: MRFZAIJGZOAMQT-QGZVFWFLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 367.38, ALogP 1.95, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): COc1ccccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: APYFNUWCBFFDDE-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.42, ALogP 1.82, HBA 8, HBD 0, PSA 82.37, QED 0.68
Compound (SMILES): COc1cc(F)ccc1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: CDBWMFAEYVBQCU-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 397.41, ALogP 1.96, HBA 8, HBD 0, PSA 82.37, QED 0.67
Compound (SMILES): COc1cccc(OC)c1[C@H]1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: SCQXZOZCXYZWQX-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.45, ALogP 1.83, HBA 9, HBD 0, PSA 91.6, QED 0.63
Compound (SMILES): Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: FBYAMCXCCZZPAA-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.39, ALogP 1.83, HBA 8, HBD 0, PSA 96.93, QED 0.67
Compound (SMILES): Cn1c(N2CCO[C@@H](c3c(F)cccc3Cl)C2)nc(-c2ccncn2)cc1=O
InChIKey: XNEOUNPCJJJHDF-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 401.83, ALogP 2.61, HBA 7, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): Cn1c(NCC(=O)c2ccccc2)nc(-c2ccncc2)cc1=O
InChIKey: KFEKXXFPCURVGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta using prephosphorylated GS1 peptide as substrate after 1 hr by liquid scintillation spectrometry
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.4, ALogP 2.56, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1
InChIKey: NSASUTPYNBBWSU-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase by G6PDH/NADP coupled assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.5, ALogP 2.67, HBA 7, HBD 2, PSA 131.25, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CCC3)c2)nc1
InChIKey: DTZWAELYQGJRJI-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in Wistar rat hepatocytes assessed as nuclear to cytosolic translocation of protein by immunofluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.53, ALogP 3.06, HBA 7, HBD 2, PSA 131.25, QED 0.64
Compound (SMILES): Cc1nc(CCc2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: KKYVRXLPMBWXMS-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.3, ALogP 2.28, HBA 4, HBD 3, PSA 107.72, QED 0.78
Compound (SMILES): Cc1nc(/C=C/c2ccccc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: UXEIPHRTFRCYLJ-BQYQJAHWSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 299.28, ALogP 2.66, HBA 4, HBD 3, PSA 107.72, QED 0.8
Compound (SMILES): COc1ccc(CCc2nc(C)c(O)c(C(=O)O)c2C(=O)O)cc1
InChIKey: CWFOFIFVKUHVGE-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.32, ALogP 2.29, HBA 5, HBD 3, PSA 116.95, QED 0.74
Compound (SMILES): Cc1nc(CCc2ccc(C(=O)O)cc2)c(C(=O)O)c(C(=O)O)c1O
InChIKey: VJIHHWLYLHVKCJ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51576
Assay: Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated for 20 mins followed by ATP addition by two-electrode voltage clamp assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.31, ALogP 1.98, HBA 5, HBD 4, PSA 145.02, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIKey: ZDNTZQGZVGAPGQ-JMIUGGIZSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin) in presence of 10 uM ATP incubated for 1 hr by Z'Lyte assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.51, ALogP 2.92, HBA 6, HBD 3, PSA 108.58, QED 0.49
Compound (SMILES): CN(C)CCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: KQLCACFTEAVADT-RPWUZVMVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.59, ALogP 3.82, HBA 4, HBD 1, PSA 31.4, QED 0.69