lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: PPHAWIZVVUURJO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.52, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CCCCc2ccccc2)CC(=O)NO)cc1
InChIKey: ZTJKUSGWPHJXES-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.52, ALogP 3.54, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: CURXVCYJFAPKNM-CYXNTTPDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.66, ALogP 4.25, HBA 4, HBD 3, PSA 104.37, QED 0.36
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: JBWUJRFOXXRXHG-LRHAYUFXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.45, ALogP 1.27, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: AKTPDJLIUXRMDA-SBXXRYSUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 4235 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.43, ALogP -0.5, HBA 8, HBD 3, PSA 126.43, QED 0.29
Compound (SMILES): COC(=O)C(NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC(C(=O)OC)C(C)C)C(C)C
InChIKey: WAVMWAUXGCZCQW-JKXUJLOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 616.71, ALogP 1.51, HBA 10, HBD 4, PSA 169.72, QED 0.19
Compound (SMILES): O=S1(=O)N(Cc2ccc(-c3cccs3)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(-c2cccs2)cc1
InChIKey: UMDCQGGNNGRKRN-JFDQHVTASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 738.95, ALogP 7.32, HBA 8, HBD 2, PSA 99.54, QED 0.14
Compound (SMILES): CC(C)C(C(=O)O)N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)C)OCc1ccccc1
InChIKey: GJPVONFLVJBXNU-JKGLVLNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 600.71, ALogP 3.04, HBA 7, HBD 3, PSA 153.91, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: PLZRFNWWJHXVPK-UODIDJSMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.65, ALogP 3.78, HBA 5, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-MGYAYREDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): CCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DDBBWDREHWCNNG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 218.26, ALogP 2.05, HBA 4, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2cc[nH]c2)cc1
InChIKey: BMFUKBQBNCLWGI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6081.35 nM (pChEMBL 5.21999979019165)
Descriptors: MW 215.3, ALogP 3.86, HBA 1, HBD 1, PSA 25.02, QED 0.75
Compound (SMILES): CCCCOc1ccc(-c2ccncn2)cc1
InChIKey: RWCVRTQNDKYRGG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 > 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCOC)cc2)C1
InChIKey: RQEBSVZFRXVOLZ-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 356.4, ALogP 0.54, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1
InChIKey: WGVFUINCAVSVGT-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.43, ALogP 1.69, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): COC(=O)c1ccc(-n2cnc3ccccc32)cc1
InChIKey: USTFFLGAYQZTMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): COC(=O)C1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: QNXKVIQVKMZMLK-NJYVYQBISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.59, ALogP 2.41, HBA 6, HBD 4, PSA 150.9, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: NMFNZGFHPLPHBC-RLLQIKCJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.55, ALogP 2.56, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)CC2=O)cc1
InChIKey: WZMXYZAFOUYBRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.89, ALogP 3.31, HBA 5, HBD 0, PSA 65.16, QED 0.65
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2-c2ccccc2)cc(OC)c1OC
InChIKey: PTXLBWVRVRFUQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.42, ALogP 2.92, HBA 7, HBD 2, PSA 105.51, QED 0.69
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2Oc2ccccc2)cc(OC)c1OC
InChIKey: AMVOHNNCORBORP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 382.42, ALogP 3.05, HBA 8, HBD 2, PSA 114.74, QED 0.64
Compound (SMILES): COc1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: MJYKDEBIQGCYQN-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 3.17, HBA 6, HBD 2, PSA 69.18, QED 0.85
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-IDUDEYGOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIKey: QHBIEGLEVDVROO-XDZXDJIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 512.63, ALogP 2.69, HBA 6, HBD 2, PSA 99.54, QED 0.46
Compound (SMILES): CCCc1nc(N)nc(N)c1Cc1cc(OC)c(O)c(OC)c1
InChIKey: CJQWKDCPNDUIED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.38, ALogP 1.91, HBA 7, HBD 3, PSA 116.51, QED 0.74
Compound (SMILES): CCCc1nc(N)nc(N)c1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: WVIKXHWIRHHYCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.4, ALogP 2.21, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIKey: CCWXJQJFBKJFEZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.26, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCc1nc(-c2cccc(NC)n2)c(-c2ccccc2C)s1
InChIKey: QEMLOOPVVLUETE-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.47, ALogP 5.17, HBA 4, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): Cc1ccccc1-c1sc(Cc2ccccc2)nc1-c1ccccn1
InChIKey: XNLYXHJWZJEYBT-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 342.47, ALogP 5.77, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): C/N=C(\N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-SIBCGJTDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): NC(=O)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: CCHVTCNDBANKCU-LRVMPXQBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.44, ALogP 3.49, HBA 3, HBD 2, PSA 103.25, QED 0.63
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1
InChIKey: BVLFHPOFMVUZAF-GIVPXCGWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin (MMP-3)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.65, ALogP 2.35, HBA 5, HBD 6, PSA 171.93, QED 0.1
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: RASYJBAUQKYAME-PJRPWTOZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.66, ALogP 5.61, HBA 5, HBD 2, PSA 57.86, QED 0.36
Compound (SMILES): Cc1c(F)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIKey: QJUZISYXDUDJQC-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.18, ALogP 4.81, HBA 2, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NOC)C[C@@H]2C(=O)NO)cc1
InChIKey: NIUQIJFMBOIHLA-WPZCJLIBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.32
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OECFBMNWNGPPFC-RQNDZEIBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.41, ALogP -0.02, HBA 8, HBD 2, PSA 126.76, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
InChIKey: ZMJUWFXCWLDAKQ-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 662.76, ALogP 3.15, HBA 9, HBD 3, PSA 146.07, QED 0.19
Compound (SMILES): CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: BIDXLQGPKGCOIV-MRFXAFHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 744.79, ALogP 2.6, HBA 10, HBD 6, PSA 214.6, QED 0.08
Compound (SMILES): CC(O)C(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(=O)O)C(C)O
InChIKey: KIVGKGFVBBUUGG-ZKTMZFFGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 620.65, ALogP -0.54, HBA 10, HBD 6, PSA 214.6, QED 0.13
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: WQRMOCQQDGGYLR-ARMFNRFLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 525.65, ALogP 3.49, HBA 6, HBD 4, PSA 133.83, QED 0.28
Compound (SMILES): C/N=C(/N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-SXDNLVMGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)C(COc2ccccc2)[C@H](O)[C@@H](O)C(COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AHMPQPOFMWFJEZ-TYBYDDOHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 598.7, ALogP 3.73, HBA 7, HBD 4, PSA 122.93, QED 0.2
Compound (SMILES): C/C(=N\O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(/C(C)=N/O)c3)S2(=O)=O)c1
InChIKey: FLCNWWNUGQKUHZ-HZXDSJTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 688.8, ALogP 4.26, HBA 10, HBD 4, PSA 164.72, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: YTRMTPPVNRALON-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to human PDE10A catalytic domain expressed in Escherichia coli BL21-Gold(DE3) after 15 mins by SPR inhibition in solution assay
Measurement: Kd = 127000 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 249.27, ALogP 3.6, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1OCC(O)CO
InChIKey: MGYHEJDITQIJLQ-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 2.03, HBA 8, HBD 2, PSA 95.84, QED 0.6
Compound (SMILES): COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1CO
InChIKey: LUCQOHOTQAOSBV-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.37, ALogP 2.79, HBA 6, HBD 1, PSA 66.38, QED 0.8
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-BMJUYKDLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): CCc1cc(Cc2c(N)nc(N)nc2SC)cc(CC)c1OC
InChIKey: PQAFZFXPGHGDNR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 332.47, ALogP 3.09, HBA 6, HBD 2, PSA 87.05, QED 0.62
Compound (SMILES): CCN1[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N(CC)S1(=O)=O
InChIKey: ROHJVYCCUXJCOE-CZYKHXBRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.56, ALogP 1.51, HBA 6, HBD 2, PSA 99.54, QED 0.63
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: VOPHHPYKMCJUCP-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to Dopamine receptor D2 in rat striatal membranes using D2 antagonist [3H]spiperone
Measurement: IC50 = 2243 nM (pChEMBL 5.650000095367432)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CC[C@H]21
InChIKey: VOPHHPYKMCJUCP-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to Dopamine receptor D2 in rat striatal membranes using D2 antagonist [3H]spiperone
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CC[C@@H]21
InChIKey: XFJSSDHKIXXJLM-QMMMGPOBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to Dopamine receptor D2 in rat striatal membranes using D2 antagonist [3H]spiperone
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2c(n1)[nH]c1ccccc12
InChIKey: NOUNTOCKLNSANP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 354.21, ALogP 4.2, HBA 4, HBD 3, PSA 79.62, QED 0.5
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)C(C)CCC3
InChIKey: PDAZSKBXBXBMBZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 292.4, ALogP 3.54, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): CCCc1nc(-c2ccccn2)c(-c2ccccc2C)s1
InChIKey: ZZFWKIRAROVWJV-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 294.42, ALogP 5.13, HBA 3, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): c1ccc(-n2ncc3ccccc32)cc1
InChIKey: AZQJQRTZFPAGNV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCC(=O)OC(C)(C)C
InChIKey: JJRKTSPBEWBPMR-CEXWTWQISA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.6, ALogP 1.87, HBA 6, HBD 3, PSA 130.67, QED 0.29
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIKey: JEUYPXDMAWIMOG-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 328.17, ALogP 4.36, HBA 2, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cc1c(Br)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIKey: JTYPFFVADGWNGS-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.09, ALogP 5.43, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(C(F)(F)F)cc(Br)cc12
InChIKey: FBQTXJDDFXHOGW-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 475.06, ALogP 6.14, HBA 2, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-JXTQQTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-FEVIUGPISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-AASGQRNASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIKey: ILWJGJKGBMWBBC-TXIPYEPDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.66, ALogP 4.01, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: ZCNPYYVKVXSLQF-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.61, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: JXIPAFNBJWGSFY-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.34, ALogP 3.01, HBA 6, HBD 1, PSA 66.38, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2C/C(=N\O)C[C@@H]2C(=O)NO)cc1
InChIKey: SFESNYSPTLYJFZ-JYVXZMADSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.33, ALogP -0.21, HBA 7, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2SC)cc(OC)c1OC
InChIKey: VEVXEIZWSIBHLL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Tested for the inhibition of Plasmodium berghei dihydrofolate reductase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 1.98, HBA 8, HBD 2, PSA 105.51, QED 0.61
Compound (SMILES): CNC1CCCc2onc(O)c21
InChIKey: UJAXSQRTPSSJPO-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at GAT2 in mouse astrocytes after 3 mins by scintillation counting analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 168.2, ALogP 0.98, HBA 4, HBD 2, PSA 58.29, QED 0.66
Compound (SMILES): COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1OCC=O
InChIKey: LKTCMCIKWZVRAT-UHFFFAOYSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 362.38, ALogP 2.88, HBA 7, HBD 0, PSA 72.45, QED 0.6
Compound (SMILES): CC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIKey: QNNRMNKNQDMQJI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 548.72, ALogP 6.34, HBA 4, HBD 0, PSA 57.69, QED 0.37
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: IPJHEOKXIOTOIW-QHAWAJNXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.59, ALogP 2.41, HBA 6, HBD 4, PSA 150.9, QED 0.28
Compound (SMILES): CCN(CC)CCn1c2ccc(OC)cc2c2c(Nc3cccc(Br)c3)ncnc21
InChIKey: KGOOHLRXQJDOJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.4, ALogP 5.44, HBA 6, HBD 1, PSA 55.21, QED 0.37
Compound (SMILES): COc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1
InChIKey: CGDCJUNSPFHRTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.22, ALogP 4.63, HBA 4, HBD 2, PSA 62.83, QED 0.55
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCF
InChIKey: NVIWNKDTUFBAPU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 445.32, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): COc1ccc(CNCc2ccc(C(=O)NCCCCc3ccccc3)cc2)cc1
InChIKey: RUZSORNDBCCAAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 4.74, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): COc1ccc(CCNCc2ccccc2C(=O)NCCCCc2ccccc2)cc1
InChIKey: XPEYHYAMWSPOJP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.57, ALogP 4.78, HBA 3, HBD 2, PSA 50.36, QED 0.42
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: BWVHRWKRSPMRHO-IWGRKNQJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.46, ALogP 3.68, HBA 3, HBD 3, PSA 110.03, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)c2c(n1Cc1ccccc1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: XKUPUVJJRUFEFD-XHXNDBPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.7, ALogP 5.92, HBA 5, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: RXIPPQMJCYDVEA-HCMSTVRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.53, ALogP 4.47, HBA 3, HBD 3, PSA 94.03, QED 0.31
Compound (SMILES): C/N=C(\N)c1ccc(/C=C2\CCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: OYDUESKWRWEILZ-OZNQKUEASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 386.5, ALogP 3.92, HBA 3, HBD 3, PSA 105.32, QED 0.32
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1
InChIKey: UYKANEGLIQPFEV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.55, ALogP 4.7, HBA 3, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1
InChIKey: LKEWOJMGTPDGIX-UXBLZVDNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.53, ALogP 4.78, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(C)C)c1
InChIKey: AAQGLVFLWHWSKW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 677.91, ALogP 5.34, HBA 7, HBD 3, PSA 148.06, QED 0.22
Compound (SMILES): O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2cc(O)ccc2C1
InChIKey: FNBHRSRGFXKYCU-UXBLZVDNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.53, ALogP 4.78, HBA 3, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: GNBCDNSGZAPUEF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.74, ALogP 4.31, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): COC(=O)C1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): Nc1ccc2sc3c(Nc4cccc(C(F)(F)F)c4)ncnc3c2c1
InChIKey: INSDTUVLNWKIRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 360.36, ALogP 5.19, HBA 5, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(-c3ccc(O)cc3)cc12
InChIKey: RPWZLVCFUYJNGM-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.26, ALogP 5.74, HBA 3, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): O=C(O)/C=C/c1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: OQYGDBLJHDKCPQ-KRXBUXKQSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.21, ALogP 4.46, HBA 3, HBD 2, PSA 87.49, QED 0.63
Compound (SMILES): COc1cccc2ncn(-c3ccccc3)c12
InChIKey: IUSGVJIKISFUGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc2ncn(-c3ccccc3)c12
InChIKey: IOQOUTRINKBYEG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): N#Cc1cccc(-n2cnc3ccccc32)c1
InChIKey: ATUPUCFKLIDOKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 219.25, ALogP 2.9, HBA 3, HBD 0, PSA 41.61, QED 0.63
Compound (SMILES): CC(=O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: YEZBTOKPSWGTJB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): c1ccc(-n2cnc3ccccc32)nc1
InChIKey: ZTJWSSVLQJKPTJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): C#CCCOS(N)(=O)=O
InChIKey: JWJFYDSBQDUHDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 149.17, ALogP -0.77, HBA 3, HBD 1, PSA 69.39, QED 0.42
Compound (SMILES): Oc1ccc(-n2cnc3ccccc32)cc1
InChIKey: YPKCOJPZSAGCHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
InChIKey: DUQOOLBWGUKRAJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 6480.1 nM (pChEMBL 5.190000057220459)
Descriptors: MW 276.29, ALogP 1.21, HBA 5, HBD 2, PSA 92.28, QED 0.82
Compound (SMILES): CC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCC/C=C/c1ccccc1
InChIKey: RRGITTGLGFGTJZ-YRNVUSSQSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.56, ALogP 5.34, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): c1ccc(C(CCc2nc(CCNCCCCc3ccncc3)c[nH]2)c2ccccc2)cc1
InChIKey: PCOLEVGKHNHQSG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Effective concentration against histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.62, ALogP 5.72, HBA 3, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): CC1CCCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QWYULBQCYGUSGL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: AFJPLWPNTPTDED-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 349.41, ALogP 1.98, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC(F)F
InChIKey: FKZOXEDUAJXTNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity towards dopamine transporter in rat striatal membranes by [3H]GBR-12395 displacement.
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.25, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccccc1CNC1CCCc2ccc(O)cc21
InChIKey: WAXRDAZDTSDCJJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.31, HBA 3, HBD 3, PSA 61.36, QED 0.4
Compound (SMILES): Nc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: MQSHNAJWQYMTOJ-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.18, ALogP 3.94, HBA 3, HBD 2, PSA 76.21, QED 0.69
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(S(=O)(=O)O)cc12
InChIKey: UBLBOXFCHGYNRT-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.23, ALogP 3.61, HBA 4, HBD 2, PSA 104.56, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: QTVKJLNIUBHSTK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): O=C(NCCCCc1ccc(OC(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIKey: UWGSPSNBAPGJOF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibitory activity against human glycine transporter type 2 (hGlyT2) expressed in Chinese hamster ovary (CHO) cell line
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.53, ALogP 5.38, HBA 4, HBD 3, PSA 70.59, QED 0.3
Compound (SMILES): COC(=O)c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: RIIGOZIXLFQUIQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 252.27, ALogP 2.81, HBA 4, HBD 0, PSA 44.12, QED 0.66
Compound (SMILES): O=C(O)c1ccc2ncn(-c3ccccc3)c2c1
InChIKey: FGUWJWYUTCLUGU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.25, ALogP 2.72, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCCCc1cc2c(=O)cc(C(=O)O)[nH]c2c2c(=O)cc(C(=O)O)[nH]c12
InChIKey: BQVIONBNDNFCCP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cyclic GMP sensitive phosphodiesterase PDE 2 of human lung
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.33, ALogP 2.11, HBA 4, HBD 4, PSA 140.32, QED 0.52
Compound (SMILES): COC(=O)/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OC)[C@H](c1ccc(O)c(O)c1)O2
InChIKey: HDONJQIYHGHIJV-VCPQXCNPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated for 15 mins followed by substrate addition by reversed phase-HPLC analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 386.36, ALogP 2.38, HBA 8, HBD 3, PSA 122.52, QED 0.42
Compound (SMILES): CNC(=O)C(Cc1cccc(C(N)N)c1)NC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: UWYVWDFZUZQMQE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin expressed as dissociation constant
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 469.57, ALogP 0.51, HBA 6, HBD 5, PSA 156.41, QED 0.29