lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
InChIKey: CRYQUEMGJRNSNJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.46, ALogP 3.04, HBA 7, HBD 2, PSA 98.12, QED 0.54
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cncc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CCOJMMHFLKMSGW-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in african green monkey CV1 cells by luciferase reporter gene transient transfection assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 543.83, ALogP 8.27, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Cl)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SPQKGBXWBWEAKX-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Br)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FEIRGVQFRLUTIM-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Br)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GZHGCIHWLGFTBG-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Br)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CZMRPZLKKAXUCV-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Shiga/1/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09
Compound (SMILES): O=C(CCCCc1cc(CO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: MHNQHJJKXMFDIY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 3.64, HBA 6, HBD 2, PSA 88.25, QED 0.6
Compound (SMILES): O=C(CCCCc1cc(C(=O)O)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: DZGAESNTKKTHRY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.42, ALogP 3.85, HBA 6, HBD 2, PSA 105.32, QED 0.58
Compound (SMILES): NC(=O)c1cc(CCCCC(=O)Nc2nc(-c3ccccc3)cs2)on1
InChIKey: OYRVTVITQRVZID-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 3.25, HBA 6, HBD 2, PSA 111.11, QED 0.59
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1cnc2ccccc2c1
InChIKey: XULHGXKCZPJAQQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.37, ALogP 2.69, HBA 6, HBD 3, PSA 117.35, QED 0.34
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1ccc(-c2ccccc2)cc1
InChIKey: MVJMUSDIJCENPI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.42, ALogP 3.81, HBA 5, HBD 3, PSA 104.46, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(S(N)(=O)=O)CC2
InChIKey: FDWMSLIDFLYXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.42, ALogP 1.85, HBA 4, HBD 1, PSA 81.86, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Br)cc1)N(S(N)(=O)=O)CC2
InChIKey: QIEGIEMPXQIDCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length carbonic anhydrase 14 by stopped flow CO2 hydration method
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.32, ALogP 2.62, HBA 4, HBD 1, PSA 81.86, QED 0.81
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(CCC)c1=O
InChIKey: DUUGGDGHFBNLHS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HeLa cells by beta scintillation counter
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 460.53, ALogP 4.73, HBA 6, HBD 2, PSA 98.12, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ISSOTBADBXHWMY-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): Cc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QZZDZUXUJLPXNP-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): Cc1ccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: DEONFKAKZUGJTR-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 by by stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 449.56, ALogP 3.39, HBA 3, HBD 3, PSA 108.93, QED 0.42
Compound (SMILES): CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O)[C@H](O)CO
InChIKey: QNRRHYPPQFELSF-CNYIRLTGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Shiga/1/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.34, ALogP -2.92, HBA 7, HBD 7, PSA 187.22, QED 0.19
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)NC1CCCCC1
InChIKey: UELDPZVVXAGZLE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.37, ALogP 1.96, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCC(=O)Nc3ccc(-c4cc(C(=O)NO)no4)cc3)no2)cc1
InChIKey: ZXTLHZYBSDYVKP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 562.54, ALogP 3.83, HBA 10, HBD 5, PSA 197.92, QED 0.16
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
InChIKey: GYETWAWIKBOMPE-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.63, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.53
Compound (SMILES): O=c1c(Cc2ccc(-c3ccc(O)c(O)c3)cc2)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: RPVCRYUGYBZLQH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human cloned LMW-PTP isoform 2 expressed in Escherichia coli TB1 by mixed type inhibition assay
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.46, ALogP 5.54, HBA 6, HBD 4, PSA 111.13, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(=O)O)CC2)c1
InChIKey: LJTPXVRRDJMQQT-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 586.72, ALogP 1.64, HBA 7, HBD 6, PSA 208.77, QED 0.14
Compound (SMILES): COC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: FHNQZDABTSHEEZ-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 600.74, ALogP 1.73, HBA 8, HBD 5, PSA 197.77, QED 0.12
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HWNRARJHWWELBD-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 599.76, ALogP 1.3, HBA 7, HBD 6, PSA 200.57, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCC(N)=O)CC2)c1
InChIKey: BFTYGDVTHSJQNS-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 585.73, ALogP 1.04, HBA 7, HBD 6, PSA 214.56, QED 0.14
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CCNCC2)N1CCC(Oc2ccccc2Cl)CC1
InChIKey: ZVFFUTQAERXNNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor by cell-based system
Measurement: EC50 > 9940 nM (pChEMBL 5.002999782562256)
Descriptors: MW 420.96, ALogP 3.26, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I
InChIKey: AATPYXMXFBBKFO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 32.87 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.22, ALogP 3.17, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Oc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: MZQYEXKXFXQJMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.76, ALogP 3.64, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: GVKGOJSGHMSOHB-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 635.75, ALogP 1.63, HBA 8, HBD 5, PSA 201.01, QED 0.15
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(C(N)=O)CC2)c1
InChIKey: MPYRGEWLKUBJJE-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCCC2)c1
InChIKey: GKBRVKPJRGQUHI-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.63, ALogP 1.16, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCNCC2)c1
InChIKey: IDRHKJAGRANANS-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 501.61, ALogP -0.42, HBA 7, HBD 6, PSA 183.5, QED 0.19
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: DIJNMZDNCSWBBP-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 514.65, ALogP 1.41, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: HPNPGMUJDLURDV-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 590.75, ALogP 2.63, HBA 6, HBD 5, PSA 171.47, QED 0.16
Compound (SMILES): CNC(=O)CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WKQPAVCHSFLNFO-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 614.73, ALogP -0.66, HBA 8, HBD 6, PSA 220.88, QED 0.13
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of GST-tagged Pim2 after 15 mins by scintillation counting-based competition assay in presence of 1 uM [gamma33P]ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.41, ALogP 2.38, HBA 5, HBD 1, PSA 69.56, QED 0.86
Compound (SMILES): CNc1nc2c(nc(-c3ccccc3)n2C)c2c1ncn2C
InChIKey: FUTLJNOGKQFKCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 292.35, ALogP 2.56, HBA 6, HBD 1, PSA 60.56, QED 0.62
Compound (SMILES): CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C
InChIKey: SOFBJAGASYHSSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.3, ALogP 2.82, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1
InChIKey: JINHXQDDSOFEQJ-ZYZRXSCRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: PNBWWTOCZSBDGF-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 573.68, ALogP 0.45, HBA 8, HBD 5, PSA 201.01, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(c3ccc(O)cc3)CC2)c1
InChIKey: LZDMFSBYJNRSGE-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 593.71, ALogP 1.2, HBA 8, HBD 6, PSA 194.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-LEWJYISDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QLXKHBNJTPICNF-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.47, ALogP 1.65, HBA 9, HBD 3, PSA 123.91, QED 0.52
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by yeast based assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CC1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: ZTGIKJJBRLQJBY-UGNFMNBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.65, ALogP 1.55, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-FCHUYYIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(CO)CO)nc2N)cc1I
InChIKey: PAYROHWFGZADBR-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor expressed in 1321n1c cells by FLIPR
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.3, ALogP 2.35, HBA 8, HBD 4, PSA 122.75, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-XRZFDKQNSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C
InChIKey: JBRXERAIDOFGSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.45, ALogP 2.92, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): c1cncc(N2CCC3(CCCN3)C2)c1
InChIKey: NXIPMBQVNTWEEX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 203.29, ALogP 1.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): Clc1cccc(COc2cncc(N3CCNCC3)n2)c1
InChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as accumulation of IP1 incubated for 1 hr at 37 degC followed by 15 mins at RT by TR-FRET assay
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 304.78, ALogP 2.12, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
InChIKey: IXLLRNNFUYEADZ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.51, ALogP 3.55, HBA 4, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIKey: VPOAOMZJBPMBQS-VQTJNVASSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 404.51, ALogP 2.89, HBA 4, HBD 2, PSA 70.13, QED 0.66
Compound (SMILES): CC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: AWFVUZFXTNVVQX-YYKXFKMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIKey: GWYSPLBUEQXDCT-LIIWEDMYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.55, ALogP 5.94, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YWPTTYPLPQAACL-HZGZPEGRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells by chemotaxis assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 498.48, ALogP 5.25, HBA 3, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: VRKCLIARHIPPNE-YBEGLDIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 298.29, ALogP 2.97, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21
InChIKey: GSGDLBUOSWGZER-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.29, ALogP 4.57, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: QRQOZMAZJKRVIF-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  96 nM (pChEMBL 7.01800012588501)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)c1ccc(F)c(F)c1
InChIKey: WCCRPCLBWZNRNV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  56 nM (pChEMBL 7.251999855041504)
Descriptors: MW 418.42, ALogP 2.81, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1
InChIKey: DRIMIUYGTDAQOX-KRWDZBQOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.98, ALogP 4.59, HBA 4, HBD 2, PSA 70.13, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O
InChIKey: DDGVRFAFSCAHHH-KQQUZDAGSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 386.4, ALogP 3.43, HBA 7, HBD 2, PSA 94.45, QED 0.67
Compound (SMILES): CCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: IDBJLYFVNIELJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.64, ALogP 5.37, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: QRIYSXNSZBAVNJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.22, ALogP 2.53, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
InChIKey: SENFEQVLOFSJFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 362.36, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.75
Compound (SMILES): COc1cccc(-c2c(C(=O)N[n+]3c(C)cc(C)cc3C)[nH]c3ccc(S(N)(=O)=O)cc23)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QUVRQVCYBQIILJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.56, ALogP 3.09, HBA 4, HBD 3, PSA 118.16, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2c(F)c(F)c(F)c(F)c2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IRBVXPDAKYXKMX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 525.48, ALogP 3.77, HBA 3, HBD 3, PSA 108.93, QED 0.16
Compound (SMILES): O=C(O)c1cc2occc2[nH]1
InChIKey: MMAIBGHDBYQYDI-UHFFFAOYSA-N
Target: D-aspartate oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P31228
Assay: Inhibition of bovine recombinant DASPO expressed in Escherichia coli preincubated for 15 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 151.12, ALogP 1.46, HBA 2, HBD 2, PSA 66.23, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1
InChIKey: MGEYXYRIODCARZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 331.35, ALogP 4.32, HBA 3, HBD 1, PSA 65.78, QED 0.78
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIKey: DJIOCMRPQBSLOC-HDJSIYSDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 377.37, ALogP 3.53, HBA 6, HBD 2, PSA 75.34, QED 0.73
Compound (SMILES): N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O
InChIKey: OHKKNUFVKFSRIU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]RX821002 from adrenergic alpha2 receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.38, ALogP 1.49, HBA 6, HBD 2, PSA 82.39, QED 0.33
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2cc1O
InChIKey: ZSDKFSDQDDGDRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.6, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
InChIKey: DELLOEULSHGYCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): C[C@@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-GFCCVEGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): N[C@@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-ZDUSSCGKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]RX821002 from adrenergic alpha2 receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): CS(=O)(=O)NCC#CN1C(=O)[C@H](CC[C@H](O)c2ccc(F)cc2)[C@H]1c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NXKQCLGJGYHISK-LGVKIFKBSA-N
Target: Niemann-Pick C1-like 1 protein (SINGLE PROTEIN), Macaca mulatta
UniProt: A0MJA5
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in rhesus monkey enterocyte brush border membrane
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.62, ALogP -0.38, HBA 10, HBD 6, PSA 203.16, QED 0.15
Compound (SMILES): N[C@H](CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)C(=O)O
InChIKey: CTKOQDQPYZTIFY-CYBMUJFWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]RX821002 from adrenergic alpha2 receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 1.16, HBA 6, HBD 2, PSA 87.1, QED 0.73
Compound (SMILES): O=C(O)CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HCRXUFYSLPXCDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.44, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=c1[nH]c2ccc(F)c(Cl)c2cc1O
InChIKey: SJNYFCFQCNCHDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell voltage patch clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.59, ALogP 2.03, HBA 2, HBD 2, PSA 53.09, QED 0.7
Compound (SMILES): Oc1noc2cc(Cl)ccc12
InChIKey: SJAPSPJRTQCDNO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 169.57, ALogP 2.19, HBA 3, HBD 1, PSA 46.26, QED 0.66
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YNQQEYBLVYAWNX-WLHGVMLRSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: PFMPKMYQXOCJMI-VWLOTQADSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 460.62, ALogP 5.27, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): CCN1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](N(C)C(C)=O)CC4)nc3cc2Cl)CC1
InChIKey: XDEIWEDXCSPRJV-QBNMFFNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.08, ALogP 4.63, HBA 5, HBD 1, PSA 55.47, QED 0.7
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-KJUCIFOFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@H]1O
InChIKey: NPGZZLCILZSYOC-UNCBZGBMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.39, ALogP -0.55, HBA 9, HBD 3, PSA 128.34, QED 0.59
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: PTUSEGDNDWRYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 398.51, ALogP 2.04, HBA 6, HBD 1, PSA 76.46, QED 0.83
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XZGDXOVFZQCZHF-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 435.53, ALogP 3.08, HBA 3, HBD 3, PSA 108.93, QED 0.43
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2F)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VNIVOHLQTOOUNO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DVPZNDPOWUEVAP-UKSTWOGXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.84, ALogP -0.87, HBA 10, HBD 4, PSA 148.57, QED 0.37
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1
InChIKey: MTDBNJKMVASAKC-LNNUBQDUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human cytochrome P450 1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP -1.22, HBA 10, HBD 4, PSA 148.57, QED 0.46
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(-c3cccnc3)c2)cs1
InChIKey: YSZKSMMSKUUKKE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cc(F)cc(C#N)c2)cs1
InChIKey: YPCGRVYMABSMOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 242.28, ALogP 2.86, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2ccc(-c3cccnc3)c(F)c2)cs1
InChIKey: WSZDFPKNUKEBNH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 294.35, ALogP 4.05, HBA 3, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(N)=O)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIKey: QZLKZEZKQRUHEU-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG tagged HDAC6
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.66, ALogP 5.86, HBA 4, HBD 4, PSA 125.89, QED 0.15
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(F)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OETVVGBMHOOXEE-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(F)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HBXBBHXUSQPMDP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.52, ALogP 3.22, HBA 3, HBD 3, PSA 108.93, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RYGGOOLZVZYLTL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Cl)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FWCNJBJALAVNNC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1nc(-c2ccccc2)cs1
InChIKey: VETFNWHZDHZTFS-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 386.43, ALogP 3.27, HBA 7, HBD 3, PSA 117.35, QED 0.31
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCc3cc(C(=O)NO)no3)n2)c1
InChIKey: VEZHOKIXUARAOE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human recombinant HDAC10
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.45, ALogP 2.85, HBA 8, HBD 4, PSA 143.37, QED 0.2
Compound (SMILES): CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.57, ALogP 6.09, HBA 3, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: IIYIIIMKUDAFCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 393.46, ALogP 3.89, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: CKLGZXFOLMHCMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cells coexpressing Gq protein by scintillation counting in presence of acetylcholine
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.28, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)c(C#N)c2)n1
InChIKey: KYTHDBXSBSSRTI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human NET expressed in HEK293 cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 313.36, ALogP 4.18, HBA 3, HBD 1, PSA 65.78, QED 0.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
InChIKey: CRYQUEMGJRNSNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at adenosine A2A receptor in Wistar-Kyoto rat aorta assessed as inhibition of phenylephrine-induced contraction treated 30 mins before phenylephrine challenge measured after 60 mins
Measurement: Kd = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 410.46, ALogP 3.04, HBA 7, HBD 2, PSA 98.12, QED 0.54
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cncc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: CCOJMMHFLKMSGW-VOTSOKGWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR assessed as SRC1 peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 543.83, ALogP 8.27, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Cl)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SPQKGBXWBWEAKX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 469.97, ALogP 3.73, HBA 3, HBD 3, PSA 108.93, QED 0.4
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Br)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FEIRGVQFRLUTIM-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Br)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GZHGCIHWLGFTBG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Br)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CZMRPZLKKAXUCV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.43, ALogP 3.84, HBA 3, HBD 3, PSA 108.93, QED 0.36
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Yamagata/3/2002(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 472.54, ALogP -0.01, HBA 8, HBD 6, PSA 193.29, QED 0.09