lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CNCCNCC(=O)O)cc1
InChIKey: BKRRUHIWMGGQTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 359.4, ALogP -1.32, HBA 7, HBD 4, PSA 147.82, QED 0.28
Compound (SMILES): CCCN1CCC(COc2nc3ccccc3c3c2CCCN3)CC1
InChIKey: UTMXFLLOSBJGIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [3H]-ketanserin from 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.48, ALogP 4.09, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCC(=O)O)cc1
InChIKey: LDBNURSRUZWGJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 315.35, ALogP -1.33, HBA 5, HBD 4, PSA 138.59, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: MBHBEOHPWCUFJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 360.35, ALogP -1.75, HBA 7, HBD 5, PSA 179.13, QED 0.32
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: ICVMJXJRTYOTJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.48, ALogP -0.87, HBA 10, HBD 4, PSA 169.94, QED 0.24
Compound (SMILES): CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Br)cc1
InChIKey: FORZBZGLKHGUCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 81.85 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.39, ALogP 4.94, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: AJQVMTUVJCXJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.43, ALogP -0.89, HBA 9, HBD 4, PSA 160.71, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CNCCNCC(=O)O)c1
InChIKey: GBEZGLZYWJFSKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XNYZHCFCZNMTFY-UHFFFAOYSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6NXK8
Assay: Inhibition of pH 6.6-stimulated mouse ASIC1a homomer expressed in CHOK1 cells assessed as reduction in channel activation by VSD fluorescence assay
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 281.32, ALogP 2.37, HBA 4, HBD 5, PSA 136.49, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CNCCNCC(=O)O)cc1
InChIKey: KLRSNJSQARLXEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 345.38, ALogP -1.36, HBA 7, HBD 4, PSA 147.82, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: QFCGVYWFSUYMGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 359.36, ALogP -1.58, HBA 6, HBD 4, PSA 167.1, QED 0.41
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: UNUQONUFWDAEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 846.91, ALogP -4.92, HBA 20, HBD 8, PSA 387.82, QED 0.03
Compound (SMILES): CC(C)(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: NJWXFBCPKMPBSC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.43, ALogP 2.14, HBA 3, HBD 5, PSA 120.1, QED 0.4
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: RPMBDSNISUTHJR-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 339.4, ALogP 1.97, HBA 3, HBD 5, PSA 120.1, QED 0.41
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CNCCNCC(=O)O)cc2s1
InChIKey: XWLKZMDKSFVNTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP -0.85, HBA 8, HBD 5, PSA 163.51, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCCNCC(=O)O)s1
InChIKey: REIGVLGTWNLCMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 409.45, ALogP -3.11, HBA 10, HBD 6, PSA 205.5, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: UHLGJGLIMGHELQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 859.53, ALogP -0.76, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: FDQVIZWYDGHVRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 770.63, ALogP -0.97, HBA 12, HBD 7, PSA 300.14, QED 0.09
Compound (SMILES): CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: GYKVWKUDZTYCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 737.72, ALogP -2, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: FOMLMROSGVVUGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 746.81, ALogP -1.34, HBA 14, HBD 4, PSA 272.46, QED 0.07
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PLCHIKRJFFNZDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase E138K mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.01, ALogP 1.54, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1
InChIKey: WWJFFVUVFNBJTN-VHDFTHOZSA-N
Target: Chitin synthase 1 (SINGLE PROTEIN), Candida albicans
UniProt: P23316
Assay: Inhibitory of Candida albicans chitin synthase 1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 495.45, ALogP -3.48, HBA 12, HBD 8, PSA 250.32, QED 0.18
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: BUZAJRPLUGXRAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 555.25, ALogP 5.89, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): C[C@@]12CCCN1C[C@H](c1ccccc1)c1ccccc12
InChIKey: HWBOVEXXHCCNJK-MJGOQNOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter SERT in rat synaptosomes
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 263.38, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1c(C(=O)N(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: YGSUZSCDPGGGFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 521.29, ALogP 7.32, HBA 3, HBD 0, PSA 38.13, QED 0.36
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: HQXHMUYARFYKOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 507.26, ALogP 6.98, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): CCCCN(C(=O)CC(=O)O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LQEINRGWYJSJRV-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta 1 Adrenergic receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.69, ALogP 2.66, HBA 8, HBD 5, PSA 159.51, QED 0.18
Compound (SMILES): CNC(=O)[C@@H]1CCCNCCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: UEXHODHUQXSZDN-AABGKKOBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (MMP-8)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.56, ALogP 0.91, HBA 6, HBD 5, PSA 128.79, QED 0.33
Compound (SMILES): Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OFSGGVHHSMAUEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 229.29, ALogP 0.53, HBA 5, HBD 2, PSA 99.07, QED 0.7
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: DWHIYVFXUXUJOW-KNTRCKAVSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 556.58, ALogP -3.55, HBA 13, HBD 4, PSA 244.25, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: GCIMULVLGYKICG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.23, ALogP -0.49, HBA 6, HBD 4, PSA 167.1, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNCCNCC(=O)O)cc1
InChIKey: LODWKXFWEGBHFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 344.39, ALogP -1.79, HBA 6, HBD 5, PSA 150.62, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CNCCNCC(=O)O)cc1
InChIKey: PYYWGRCSJFTNGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 345.38, ALogP -1.96, HBA 7, HBD 6, PSA 162.65, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)c1
InChIKey: OWTZPWVJINYGAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)CC(=O)O)c1
InChIKey: WUXVVCVUHCWYDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: UNQRXDNHUDKYHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 718.77, ALogP -2.63, HBA 14, HBD 8, PSA 302.12, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: OFGFKHFASFIKBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)cc1
InChIKey: NLPBFUXSJVMCFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: DEXVQBKSPFDAGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 552.53, ALogP -1.7, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: UZHATVNWKBVHPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 744.85, ALogP -2.19, HBA 12, HBD 6, PSA 278.06, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: KEVBUCFEWCHIMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 716.79, ALogP -2.28, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: QLAINDQUPRIUQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.52, ALogP -1.26, HBA 10, HBD 5, PSA 220.53, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: BWFWKLRLHQZLAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 817.86, ALogP -1.13, HBA 18, HBD 5, PSA 320.32, QED 0.05
Compound (SMILES): NS(=O)(=O)C1N=NC(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC2N=NC(S(N)(=O)=O)S2)CC(=O)O)CC(=O)O)S1
InChIKey: VZCOCGXPISHVHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 721.78, ALogP -4.51, HBA 18, HBD 7, PSA 349.58, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)CC(=O)OCCOc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: NWZALETXBFNATO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 804.86, ALogP -0.48, HBA 18, HBD 4, PSA 298.24, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: FDOOJSUSIHNGDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 714.79, ALogP -0.45, HBA 14, HBD 6, PSA 285.38, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: JIADIKISVDGGIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 758.8, ALogP -4.95, HBA 18, HBD 8, PSA 369.36, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: KZNXIJZQOGJVRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 562.6, ALogP -2.12, HBA 10, HBD 5, PSA 226.1, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: YQENDBWLAHLCLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 548.57, ALogP -2.16, HBA 10, HBD 5, PSA 226.1, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: XKHSVUSPZVNCOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.52, ALogP -3.51, HBA 12, HBD 6, PSA 262.52, QED 0.11
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: DRORTRSPMCSAOG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 466.53, ALogP 6.28, HBA 4, HBD 0, PSA 55.61, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(Br)c1
InChIKey: XFKNKZCLIYXGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 409.26, ALogP -0.7, HBA 6, HBD 5, PSA 150.62, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: BKACBKGNKYLDDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 in rat brain membranes.
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.17, ALogP 4.64, HBA 4, HBD 2, PSA 67.15, QED 0.57
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: IMIUBDGXYBCWQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 591.62, ALogP -1.23, HBA 12, HBD 5, PSA 238.99, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: KIRCGKZULASNTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 613.63, ALogP -3.48, HBA 14, HBD 6, PSA 280.98, QED 0.05
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)NCC[C@]314
InChIKey: QWKWAYNQLADTEK-ZLDJGOMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: The compound was evaluated for binding affinity against the opioid receptor kappa in guinea pig brain membranes using [3H]- U-69,593
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 2.45, HBA 4, HBD 4, PSA 77.51, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CNCCNCC(=O)O)cc1
InChIKey: KJUIXBZLBFLJDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.42, ALogP -1.74, HBA 6, HBD 5, PSA 150.62, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O)CC(=O)O
InChIKey: CBYCNLHEUYGUFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: DWMKRKRXPAXKQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 759.81, ALogP -1.99, HBA 14, HBD 5, PSA 294.54, QED 0.07
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: FGJNMAJEJDHONV-NTCAYCPXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.47, ALogP -3.59, HBA 11, HBD 4, PSA 225.79, QED 0.23
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
InChIKey: GLEVLJDDWXEYCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 250.29, ALogP 2.49, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(I)c1
InChIKey: VRRAAIFEORRYBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 640.46, ALogP 2.39, HBA 8, HBD 5, PSA 173.5, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Cl)c1
InChIKey: NSZSDCMKMYBNMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 549.01, ALogP 2.43, HBA 8, HBD 5, PSA 173.5, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(F)c1
InChIKey: QTDBZSVDFUFALO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.55, ALogP 1.92, HBA 8, HBD 5, PSA 173.5, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Br)c1
InChIKey: HHWWPSHUEGDXOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 593.46, ALogP 2.54, HBA 8, HBD 5, PSA 173.5, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: ABKUNMXQTDTBPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: OCBZPIHVMSMCBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 731.76, ALogP -2.07, HBA 14, HBD 5, PSA 294.54, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
InChIKey: ZEDBWMYOHLASAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 716.75, ALogP -0.51, HBA 16, HBD 4, PSA 279.78, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: ODQSKSANXRNVJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 630.66, ALogP -2.66, HBA 12, HBD 8, PSA 283.66, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: XLUJNNWFCWZEFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: DWFFGVCDBVRKDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 658.71, ALogP -1.37, HBA 12, HBD 4, PSA 254, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)CC(=O)OCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: PMWHBQQMXFGOCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 630.65, ALogP -1.46, HBA 12, HBD 4, PSA 254, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: NDQQXHWIXUDDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 549.56, ALogP -2.33, HBA 11, HBD 6, PSA 238.13, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)s1
InChIKey: SQBOZXKVBSJTDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 454.44, ALogP -3.02, HBA 11, HBD 5, PSA 233.42, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: XTZXTLXIWFMTKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.6, ALogP 1.93, HBA 9, HBD 4, PSA 170.7, QED 0.23
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)c1ccccc1O)c1ccccc1O
InChIKey: YQGJFQHDIJVMCX-BSYVCWPDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.59, ALogP 0.07, HBA 11, HBD 4, PSA 191.65, QED 0.28
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: JDBOTXIRNSWBCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 6.83 nM (pChEMBL 8.170000076293945)
Descriptors: MW 450.8, ALogP 6.73, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(F)c1
InChIKey: VESLPAFULFVXBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 464.43, ALogP -1.73, HBA 8, HBD 5, PSA 207.64, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: XRYIGRCTVWSVLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 504.5, ALogP -1.29, HBA 11, HBD 4, PSA 217.73, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: WIYSUXBFHUQGRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 562.55, ALogP -2.38, HBA 11, HBD 5, PSA 245.38, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: CHAXERHPYAAFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: OQHHRCKUFDNVQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 446.44, ALogP -1.87, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: UXPULEPNXGJELS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.88, ALogP -1.22, HBA 8, HBD 5, PSA 207.64, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: MDRUXUQQXNFEGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 474.49, ALogP -2.15, HBA 8, HBD 5, PSA 207.64, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: NIYUBSMBQZFXKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: GMDCWQKESXVLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(=O)O)c1
InChIKey: XDWOCQPSGFPLNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O
InChIKey: GPWNTISTAHETDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: QEVSQSRLGRLELI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 563.58, ALogP -1.69, HBA 11, HBD 4, PSA 223.3, QED 0.1
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: LRADDEITIGOBAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 649.66, ALogP -1.89, HBA 14, HBD 5, PSA 267.5, QED 0.07
Compound (SMILES): O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+]
InChIKey: XBTIPIZROJAKOJ-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 253.26, ALogP 3.12, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: XWWOZWMZWMFCLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 626.44, ALogP -1.72, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O
InChIKey: XBLYYDDTTORRLT-GJHDBBOXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): Clc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: BMADRCROWSEDCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 420, ALogP 6.75, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): Brc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PRQJTMVANYBIPV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 464.45, ALogP 6.86, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: KPZSOSRRNOIKIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: FOPLNUAISVOILB-PSLXWICFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 403.91, ALogP 6.37, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: FOPLNUAISVOILB-FATZIPQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.91, ALogP 6.37, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
InChIKey: RLBWTAMPOFOGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)c(Cl)c1
InChIKey: IPCQXGGKVAGOKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 757.63, ALogP -0.33, HBA 12, HBD 6, PSA 278.06, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)c(F)c1
InChIKey: AGZFZUWEZRMIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 724.72, ALogP -1.36, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: POFVJKOCBGVKKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 576.58, ALogP -2.34, HBA 11, HBD 5, PSA 245.38, QED 0.1
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: HXSHKIDYCUOFFU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c1
InChIKey: PYWOQRVTPOCTMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 514.56, ALogP 1.78, HBA 8, HBD 5, PSA 173.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: PHFFXGUUXGOEQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 575.6, ALogP -2.76, HBA 10, HBD 6, PSA 248.18, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: LCCYHYMLBZWLLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIKey: NIOHYKBDYABMQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.54, ALogP -2.48, HBA 10, HBD 6, PSA 248.18, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: AAXOJAXCFROOJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.62, ALogP 2.36, HBA 11, HBD 4, PSA 183.59, QED 0.15
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-CMJOXMDJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: RBYCHTDARSERBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN(CC(=O)O)CC(=O)O)c1
InChIKey: WVPQREIYSQNUGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: XYPTTWPPCIBDMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 514.56, ALogP 1.78, HBA 8, HBD 5, PSA 173.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)c1ccccc1O)c1ccccc1O
InChIKey: CDEBIGWBTYJPID-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.56, ALogP 1.78, HBA 8, HBD 5, PSA 173.5, QED 0.26
Compound (SMILES): COc1ccc(C#CCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: QSXKRKHRVCAWRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 404.43, ALogP 2.37, HBA 7, HBD 3, PSA 133.58, QED 0.53
Compound (SMILES): COc1ccc(C#CCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: OFMQCOABEHAXGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.43, ALogP 2.37, HBA 7, HBD 3, PSA 133.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: KTKGBEYRKDMODK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIKey: ODWSOTDOGQCHBR-IWGRKNQJSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 644.7, ALogP -5.1, HBA 16, HBD 4, PSA 295.9, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCC(=O)O)s1
InChIKey: DCIBBANBLKPKCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.38, ALogP -2.7, HBA 9, HBD 5, PSA 193.47, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: PPNPESCNXDPNPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.47, ALogP -2.19, HBA 8, HBD 5, PSA 207.64, QED 0.2
Compound (SMILES): N=C(N)c1ccc(NC(=O)NCC(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GJJHHZZKVHQJHG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against zymogen coagulation factor (fXa)
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.26, ALogP 2.72, HBA 3, HBD 5, PSA 120.1, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)c(Cl)c1Cl
InChIKey: MMKTUYALZCOBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 984.68, ALogP -1.73, HBA 16, HBD 8, PSA 398.38, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)c(I)c1
InChIKey: LWTMFXMKOYGYAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 940.53, ALogP -0.43, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CNCC(=O)O)cc1
InChIKey: ZZGURGCFULMDNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.31, ALogP -0.95, HBA 6, HBD 3, PSA 135.79, QED 0.55