lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CNCP(=O)(O)O
InChIKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the dissociation constant against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 169.07, ALogP -1.2, HBA 3, HBD 4, PSA 106.86, QED 0.39
Compound (SMILES): O=C(NO)C1CN(C(=O)c2cccs2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YQCWPKHRHVYSBQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.08, ALogP 4.92, HBA 7, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2n1ccnc1
InChIKey: JEQHTTKNYWNYDK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes assessed as inhibition of aromatization of [1,2,6,7-3H] androstenedione by flow scintillation analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.37, ALogP 4, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OVZWUDZIAAHNFG-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at sites of kappa-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C(=O)Cc1cccc(N=C=S)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AQNKJLVANZELEX-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for inhibitory concentration against [3H]U-69593 binding at sites of kappa-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 379.53, ALogP 4.26, HBA 4, HBD 0, PSA 35.91, QED 0.53
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: PRQWPDFKJBVNKQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.51, ALogP 1.52, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccccc4n3n2)cc1
InChIKey: XEUMLYQGKJKOCG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.66, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)CC2C(=O)NO)cc1
InChIKey: ASLUWSDEBRNVJV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 519.58, ALogP 2.81, HBA 6, HBD 2, PSA 116.25, QED 0.29
Compound (SMILES): CC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XVUXPVPCALOADS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.73, ALogP 3.15, HBA 6, HBD 1, PSA 85.32, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: XRJVZMRDYPBOSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 461.95, ALogP 5.63, HBA 5, HBD 0, PSA 57.53, QED 0.33
Compound (SMILES): CC(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: RKDXFSHFQNWESJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.4, ALogP 2.17, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=C(CCCCC(=O)OCc1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ZCSYLQCKHIHALL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 503.95, ALogP 5.43, HBA 8, HBD 1, PSA 111.62, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CC3)CC2C(=O)NO)cc1
InChIKey: BLQAAMGUGMNRQN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 483.55, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: DWAPKTBJQHYHER-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.56, ALogP 0.93, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): O=C(O)CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JTVWWLKUEHXOQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 399.79, ALogP 3.38, HBA 7, HBD 2, PSA 122.62, QED 0.51
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PQQVRUGQLFKBFD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.9, ALogP 4.64, HBA 8, HBD 1, PSA 111.62, QED 0.29
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)Cc2ccccc21
InChIKey: UGMUJIKGJCCUOY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.54, ALogP 1.93, HBA 8, HBD 2, PSA 138.37, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: KIFABODNEJDDQW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.79, ALogP 3.08, HBA 8, HBD 1, PSA 111.62, QED 0.51
Compound (SMILES): NCCCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: IVPJFFDELHCLRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.88, ALogP 4.04, HBA 7, HBD 2, PSA 111.34, QED 0.42
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/C(C)C)CC(=O)NO
InChIKey: IHERVMJHCHNTKO-YJJOXIQCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 386.45, ALogP 1.42, HBA 4, HBD 5, PSA 123.32, QED 0.27
Compound (SMILES): CCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VIIKXOMKTCBGQP-XAXZAPFOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.45, ALogP 3.84, HBA 4, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1
InChIKey: CPNQDPLKZHXMSB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 679.86, ALogP 6.09, HBA 7, HBD 3, PSA 139.83, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COC)N1
InChIKey: YLUGVAMRGOIDDQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 637.78, ALogP 4.92, HBA 7, HBD 3, PSA 139.83, QED 0.14
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(CN(C)C)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: RLFPVKPYWHWRJC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 27542 nM (pChEMBL 4.559999942779541)
Descriptors: MW 633.79, ALogP 2.37, HBA 9, HBD 4, PSA 169.09, QED 0.13
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(COCCN)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ULNCHYOWDJEHCE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 634.73, ALogP 1.98, HBA 10, HBD 4, PSA 192.15, QED 0.1
Compound (SMILES): N/C(=N\O)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: JEBLYWBMDYPQRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 324.79, ALogP 2.41, HBA 4, HBD 2, PSA 92.75, QED 0.39
Compound (SMILES): NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O
InChIKey: BCMKQOREHHIJIN-KOUVAXTNSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP 4.68, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: JHMUTZFKEQDSCJ-FBQMFOLFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.62, ALogP 6.18, HBA 4, HBD 3, PSA 109.85, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO
InChIKey: XYDHOUZMEAEBTG-XCVCLJGOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.8, ALogP 2.66, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CN(c1ccc(/C=C/C(=O)NO)cc1)S(=O)(=O)c1ccccc1
InChIKey: IAMCGWXEUBEXCF-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 332.38, ALogP 2.03, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: HOARSDISRSQYDP-LLQWRFHZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 437.54, ALogP 5.01, HBA 4, HBD 3, PSA 109.85, QED 0.45
Compound (SMILES): CCCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RVDRTVSKBHTUTQ-POHHUGBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against metabotropic glutamate receptor 5 (mGluR5) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.51, ALogP 4.62, HBA 4, HBD 3, PSA 109.85, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: RQZMFVKQWUAIHP-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.48, ALogP 4.09, HBA 4, HBD 3, PSA 109.85, QED 0.64
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)c2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PAAGUAHWPSXIJP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.05, ALogP 4.86, HBA 6, HBD 2, PSA 116.25, QED 0.25
Compound (SMILES): CC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: NBAKIHCDPVZWRB-LFNZXSRPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonistic activity against metabotropic glutamate receptor 1 (mGluR1) was evaluated
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.45, HBA 4, HBD 3, PSA 109.85, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: OGJOCFPURGELIS-NYYWCZLTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Concentration of compound required for acetylation of histone-4 in human T24 cancer cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: JLGPMOJYECOCEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 273.31, ALogP 2.03, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: PIHWDFKUEPTNFH-RFYMFKDESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 540.71, ALogP 5.86, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: PDTYLGXVBIWRIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 kinase
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 353.4, ALogP 3.08, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NC1CCC1)c1ccccc1NCC1=NCCN1
InChIKey: KJYJPEXJENXWRY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 1.38, HBA 4, HBD 3, PSA 65.52, QED 0.76
Compound (SMILES): O=C(NC1CC1)c1ccccc1NCC1=NCCN1
InChIKey: RGGYMFBJVPVXKH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.32, ALogP 0.99, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-WKILWMFISA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C=O)ccc2C1
InChIKey: RIOOLQVLOZQLQJ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: MUWNONLJXQJWBU-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487, ALogP 4.97, HBA 5, HBD 2, PSA 65.82, QED 0.51
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2cc(CO)cc2C1
InChIKey: ZLEOJNLZAQGTPM-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2ccc(C)c2C1
InChIKey: HCZAXFOGTCSPTF-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: ODSVEXWLEDZVPR-FOWTUZBSSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.49, ALogP -0.78, HBA 10, HBD 1, PSA 160.01, QED 0.44
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)OCCO)cc1
InChIKey: XQANRQYTWBLZNV-RVDMUPIBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.47, ALogP -1.43, HBA 10, HBD 2, PSA 171.01, QED 0.53
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: NEIUXSPLTUKXGW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 274.37, ALogP 1.49, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: MIQBEZQTOUCHMZ-HMMYKYKNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.61, ALogP -0.51, HBA 9, HBD 2, PSA 156.82, QED 0.49
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: XYNMWXGXZKKUFD-GRDMHCDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.43, ALogP 1.98, HBA 5, HBD 3, PSA 81.61, QED 0.71
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DTAPHQYAZUTCIG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.9, ALogP 4.88, HBA 5, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: MAHYXYTYTLCTQD-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: P47713
Assay: Effect on cytosolic Phospholipase A2 (PLA2) activity at a concentration of 100 uM
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 308.43, ALogP 6.6, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for mineralocorticoid receptor
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
InChIKey: ILJDFKSSKHJSNQ-NNMXSAHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 428.53, ALogP 4.04, HBA 4, HBD 2, PSA 57.72, QED 0.62
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: QCSYBKHFYYISTQ-KPKJPENVSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.49, ALogP 5.48, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LGGMFKZOGJHXOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A23187-induced thromboxane B2 production
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 462.93, ALogP 5.09, HBA 5, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=S
InChIKey: NLSLEAPXLGIRCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human recombinant LXRalpha expressed in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.46, ALogP 5.27, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)Cc2ccccc21
InChIKey: UTFGYUICVDXOSK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546, ALogP 3.19, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: VYGRRQURXQHVSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.26, ALogP 4.4, HBA 3, HBD 1, PSA 51.46, QED 0.71
Compound (SMILES): CC(C)N1CCN(CCNC(=O)n2c(=O)n(C3CC3)c3ccccc32)CC1
InChIKey: OOVLHGQOEXRBEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Tested for 5-hydroxytryptamine 4 receptor antagonist activity
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 371.49, ALogP 1.72, HBA 6, HBD 1, PSA 62.51, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Oc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: QDAPTCCLPDRQOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as conversion of [14C]-arachidonic acid to [14C]-prostaglandins preincubated for 20 mins by thin-layer chromatography analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.89, ALogP 5.45, HBA 5, HBD 0, PSA 57.53, QED 0.31
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(C=O)c2C1
InChIKey: VELJFQQYEQHBOB-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 248.37, ALogP 2.74, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cc(C)cc2C1
InChIKey: SPZKFYULWLAAQF-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: ZMVFZGHWXXXQJL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-13
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.51, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.5
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(CO)ccc2C1
InChIKey: FFZALGRQJRVCKO-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: JAQGKXUEKGKTKX-HOTGVXAUSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.37, ALogP 0.78, HBA 5, HBD 5, PSA 132.88, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CGWAPUBOXJWXMS-HOTGVXAUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.37, ALogP 1.07, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CCCN(CCC)[C@H]1CCn2ccc(CO)c2C1
InChIKey: XBHUNPOHYIWVNE-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 250.39, ALogP 2.42, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2cccc2C1
InChIKey: BCXCDTKLXHURCX-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]pramipexole from high affinity binding sites of bovine cloned D2 receptors stably expressed in CHO cells.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 220.36, ALogP 2.92, HBA 2, HBD 0, PSA 8.17, QED 0.74
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(C)ccc2C1
InChIKey: OAWCCPORHBJQQY-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: In vitro ability to displace [3H]-spiperone from bovine cloned Dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 234.39, ALogP 3.23, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: HCFXIXXWTKYGAV-GOTSBHOMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 473.53, ALogP 4.32, HBA 6, HBD 0, PSA 92.95, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)c1ccccc1NCC1=NCCN1
InChIKey: MASRFDLCKBXBBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.38, ALogP 1.77, HBA 4, HBD 3, PSA 65.52, QED 0.77
Compound (SMILES): O=c1c2ccccc2sn1Cc1ccccc1
InChIKey: GTTHESNNWLOVLD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 241.32, ALogP 3.11, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): O=c1c2cccnc2sn1-c1ccc(Cl)cc1
InChIKey: LOVRHTDKMNEUSB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 262.72, ALogP 3.1, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=c1c2cccnc2sn1-c1ccccc1
InChIKey: LUMATLSEPMKELP-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 228.28, ALogP 2.45, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): CN(C)CCCN(C(=O)c1cc2ccccc2s1)c1ccccc1SCc1ccccc1
InChIKey: JMYQNJICYNDYAT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity against SMS-KAN cell membranes endogenously expressing Neuropeptide Y receptor type 2 using [125I]PYY as radioligand
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.67, ALogP 6.79, HBA 4, HBD 0, PSA 23.55, QED 0.26
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(Cl)cc(Cl)c1)O2)C(C)=CC(C)(C)N3
InChIKey: UTLVNNNRCCRBDZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for mineralocorticoid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.38, ALogP 7.76, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): COc1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: ADVCMQZATPXDMZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1
InChIKey: XZZLYYYXSWYYKL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1
InChIKey: OSVMSQACZRYAPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration required against 5-hydroxytryptamine 1C receptor in bovine choroid plexus using [3H]mesulergine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(F)cc(F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: WDWACRBIIZCRGV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.47, ALogP 6.73, HBA 3, HBD 1, PSA 30.49, QED 0.5
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-KUUIDPPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for binding affinity towards cholecystokinin type B receptor in rat cortex by displacement of [3H]pBC264 radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
InChIKey: PZGBWVRLVNGXMZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.61, ALogP 7.15, HBA 5, HBD 1, PSA 39.72, QED 0.41
Compound (SMILES): CC(C)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: VWOQXPBXOWHZCH-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: RCPDOEFGDWHVCA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 283.4, ALogP 4.24, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CC1CC(=O)c2c(Sc3cccs3)ccc(-c3ccccn3)c2C1
InChIKey: AOZALWRGTMILIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 351.5, ALogP 5.73, HBA 4, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-VQCFNYAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for binding affinity towards cholecystokinin type B receptor in rat cortex by displacement of [3H]pBC264 radioligand
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): CN(C)CCOCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: AVCFYGNSQWJCRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.56, ALogP -0.28, HBA 11, HBD 2, PSA 170.88, QED 0.32
Compound (SMILES): COc1nc(CSc2ccc(-c3nccs3)c3c2C(=O)CC(C)C3)ns1
InChIKey: XBXOXHQNEMHVJF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 403.55, ALogP 4.73, HBA 8, HBD 0, PSA 64.97, QED 0.57
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
InChIKey: KALDRDBYYDIPIB-PUJRXAIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)O)cc2)s1
InChIKey: PSXHCIPOZRAYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.39, ALogP -0.32, HBA 8, HBD 3, PSA 169.41, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: LOECSGIPISXOPO-HMMYKYKNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.61, ALogP -0.51, HBA 9, HBD 2, PSA 156.82, QED 0.49
Compound (SMILES): CN(C)CCOCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: TZHJUGGFENCYLD-XDJHFCHBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.59, ALogP -0.85, HBA 11, HBD 1, PSA 163.25, QED 0.33
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(Br)c1)O2)C(C)=CC(C)(C)N3
InChIKey: JLRMPPDXUOKHKL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.41, ALogP 7.52, HBA 3, HBD 1, PSA 30.49, QED 0.41
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-NIHFJDDDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): CN(C)CCOCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: SFEJKVIUEGSERT-XDJHFCHBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.59, ALogP -0.85, HBA 11, HBD 1, PSA 163.25, QED 0.33
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(OCc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BNKGLONSJXLHNY-HYXRUMHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-OBSSAXLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): COCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: RLXHHKSCSSXJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.47, ALogP -0.21, HBA 10, HBD 2, PSA 167.64, QED 0.43