lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: VEXMLGRNFUUGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 349.86, ALogP 2.39, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NPMZBYQQJWHAEW-KQFGUURLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 585.63, ALogP 6.48, HBA 6, HBD 3, PSA 125.13, QED 0.3
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: VOSMSHCJSJBJOD-KSWCRKJXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 603.68, ALogP 7.31, HBA 4, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: CHYPABFSTPTACZ-DUNBPCILSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 599.66, ALogP 6.87, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: QCXYVMFKAJYFNH-DUNBPCILSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 605.65, ALogP 6.75, HBA 5, HBD 3, PSA 117.2, QED 0.31
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCOc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: XTOBAVZIBVVXLS-VTVZGJJZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 601.63, ALogP 6.31, HBA 7, HBD 3, PSA 134.36, QED 0.3
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCC1
InChIKey: DIGSPDFIECXXEM-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.01, ALogP 2.68, HBA 5, HBD 1, PSA 72.96, QED 0.48
Compound (SMILES): O=C(N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O)C1CCCCC1
InChIKey: JQGSUXZAAKIPPD-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.03, ALogP 3.07, HBA 5, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: KUADILUHMQRNHV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 611.5, ALogP 6.41, HBA 5, HBD 3, PSA 117.2, QED 0.24
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIKey: FRHZZRDKWWBNHL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 607.47, ALogP 5.98, HBA 7, HBD 3, PSA 134.36, QED 0.22
Compound (SMILES): O=C(CC1CC2CCC1C2)N[C@H]1CC(=O)N(CCCCN2CCN(c3cccc(Cl)c3)CC2)C1=O
InChIKey: XHIDRVCCMYQHQX-HFHBMHTISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.07, ALogP 3.31, HBA 5, HBD 1, PSA 72.96, QED 0.42
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1
InChIKey: HXCAQOXKJBHAOG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 609.64, ALogP 7.56, HBA 4, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): O=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1
InChIKey: DUFMNNBIMNNLGH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 605.62, ALogP 7.12, HBA 6, HBD 3, PSA 125.13, QED 0.21
Compound (SMILES): O=C1C[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PWFKOTHBUIUXGW-FADFPCINSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 527.11, ALogP 3.7, HBA 5, HBD 1, PSA 72.96, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: KVMZOTTULOREGX-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.63, ALogP 4.56, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: YXRLENJRMMVUDH-OOZDBRQBSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.67, ALogP 6.45, HBA 4, HBD 2, PSA 95.94, QED 0.35
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: SQCUILFEAKKVAC-RFJGZHNSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 584.64, ALogP 6.01, HBA 6, HBD 2, PSA 113.1, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)CC2CC3CCC2C3)CC1
InChIKey: VCCYTIFUNPMUAI-FVPXYTCKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 453.67, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: PJAIAQSSPFZHJA-WBFAGQMUSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.64, ALogP 6.52, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: MTBJTQZAQADZQL-JDVJWJCPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 570.62, ALogP 6.09, HBA 6, HBD 2, PSA 113.1, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCC[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: ZIRYRORSOPJCRQ-SKQAHVGISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.71, ALogP 5.19, HBA 4, HBD 0, PSA 36.02, QED 0.48
Compound (SMILES): O=C(C1CCCCC1)N1CCC[C@H]1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KKQKXXNCYFHKTJ-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.05, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): O=C(CC1CC2CCC1C2)N1CCC[C@H]1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PHXREEFTPPBZIF-HBSCBHPYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.09, ALogP 5.45, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: GZGAUBCVTUVGJU-SUMMSQPPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.55, ALogP 7.32, HBA 3, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: NTYOEVCFFMCUOK-ZCAYIEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 570.53, ALogP 6.89, HBA 5, HBD 3, PSA 115.9, QED 0.31
Compound (SMILES): O=C(N1CCC[C@H]1CCCCN1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: KYUIGEMGEGFVHQ-KXAIUKJUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.13, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.46
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
InChIKey: OPXLYXXPUMAKGR-SUMMSQPPSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 641.65, ALogP 8.06, HBA 3, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCc3cc(C(=O)Nc4nn[nH]n4)ccc32)CC1
InChIKey: CQCNJVFXKAWPPK-ZCAYIEKSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 637.63, ALogP 7.62, HBA 5, HBD 3, PSA 115.9, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]2(C)O3)cc1O
InChIKey: HSDZWMOBUPRZEU-LXYWBZBZSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 548.72, ALogP 6.67, HBA 6, HBD 5, PSA 110.38, QED 0.2
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 1134.99
Compound (SMILES): CCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H](C)C(C)(C)C)c1C
InChIKey: DOYZAIRDDZPMQZ-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.41, ALogP 3.79, HBA 4, HBD 1, PSA 68.39, QED 0.84
Compound (SMILES): CC(NC(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O)C(C)(C)C
InChIKey: IPBHDWBESHGLKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 2.62, HBA 2, HBD 3, PSA 73.99, QED 0.8
Compound (SMILES): CC(N(C)C(=O)c1ccc2[nH]c3c(c2c1)CCNC3=O)C(C)(C)C
InChIKey: GGKLTQPANCHLHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.43, ALogP 2.96, HBA 2, HBD 2, PSA 65.2, QED 0.89
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: GIOPQNPYHBOBJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.46, ALogP 3.15, HBA 2, HBD 3, PSA 73.99, QED 0.77
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: TWJZZEJICGGEQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.46, ALogP 3.01, HBA 2, HBD 3, PSA 73.99, QED 0.77
Compound (SMILES): O=C(NC1CC2CCC1C2)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: AGAIKUOCMSBANK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.4, ALogP 2.37, HBA 2, HBD 3, PSA 73.99, QED 0.79
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: WZTSIAYZVDVAIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 377.49, ALogP 3.4, HBA 2, HBD 3, PSA 73.99, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: UUBDOTFQEVVWGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 305.34, ALogP 2.71, HBA 2, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21
InChIKey: VGMKPNBVRYPNKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 363.46, ALogP 3.61, HBA 2, HBD 3, PSA 73.99, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]c3c(c2c1)CCNC3=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ITRWUSNGYHQYCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 378.48, ALogP 3.54, HBA 2, HBD 4, PSA 86.02, QED 0.64
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc(O)cc21
InChIKey: WNGPRJOWLUNBCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.21, ALogP 1.16, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): CC(Oc1ccc2[nH]c3c(c2c1)CCNC3=O)C(C)(C)C
InChIKey: QAGHSKBAFQISLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.38, ALogP 3.27, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc(Oc3ccccc3)cc21
InChIKey: UOPKEEZQJMHBKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 278.31, ALogP 3.25, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIKey: GFULUZWYBKHEKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 292.34, ALogP 3.03, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): O=C1NCCc2c1[nH]c1ccc(OCC3CCCCC3)cc21
InChIKey: RXLZEVNXXXHAJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 298.39, ALogP 3.41, HBA 2, HBD 2, PSA 54.12, QED 0.91
Compound (SMILES): CC(Oc1ccc2[nH]c3c(c2c1)CCNC3=O)c1ccccc1
InChIKey: UMYVPNVCEGVNDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 306.36, ALogP 3.59, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): Cc1cc2[nH]c3c(c2cc1OCc1ccccc1)CCNC3=O
InChIKey: DYTMNPUOZGPWQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 306.37, ALogP 3.34, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): O=C1NCCc2c1[nH]c1cc(OCc3ccccc3)ccc21
InChIKey: YPLMPQNBFTWNLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.34, ALogP 3.03, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): O=C1NCCc2c1[nH]c1cccc(OCc3ccccc3)c21
InChIKey: BNVIMPOUTKZNFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.34, ALogP 3.03, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): O=C1NCCC2c3cc(OCc4ccccc4)ccc3NC12
InChIKey: IWAQNTFYPGUTLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 294.35, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): c1ccc(COc2ccc3[nH]c4c(c3c2)CCNC4)cc1
InChIKey: LQJKPRSCECKPMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.39, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): c1ccc(COc2ccc3c(c2)C2CCNCC2N3)cc1
InChIKey: ARNYMYNELRCYNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.14, HBA 3, HBD 2, PSA 33.29, QED 0.91
Compound (SMILES): O=C1CCCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIKey: ZUDLQKCCKWSWQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 4.27, HBA 2, HBD 1, PSA 42.09, QED 0.78
Compound (SMILES): O=C1NCc2c1[nH]c1ccc(OCc3ccccc3)cc21
InChIKey: TWQGYMKFOGRXHZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 278.31, ALogP 2.99, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): O=C1NN=CC2c3cc(OCc4ccccc4)ccc3NC12
InChIKey: RJZNWBRMWNTBEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of intracellular calcium ion mobilization by FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 293.33, ALogP 2.26, HBA 4, HBD 2, PSA 62.72, QED 0.91
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1nc(-c2cccs2)nc(O)c1O
InChIKey: KYUOTGDJVWOBJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.4, ALogP 4.02, HBA 6, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2cccs2)nc(O)c1O)c1ccc2ccccc2c1
InChIKey: QQDBOQBXQGDIRP-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.45, ALogP 4.26, HBA 6, HBD 3, PSA 95.34, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cccs2)nc(O)c1O)c1ccc2ccccc2c1
InChIKey: QQDBOQBXQGDIRP-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 391.45, ALogP 4.26, HBA 6, HBD 3, PSA 95.34, QED 0.48
Compound (SMILES): CN(C(=O)c1nc(-c2cccs2)nc(O)c1O)c1cccc2ccccc12
InChIKey: SJDBNOPZILRKKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.43, ALogP 4.05, HBA 6, HBD 2, PSA 86.55, QED 0.56
Compound (SMILES): O=C(N[C@H]1CCc2ccccc21)c1nc(-c2cccs2)nc(O)c1O
InChIKey: KTMKXZDZXDYLAP-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.4, ALogP 3.03, HBA 6, HBD 3, PSA 95.34, QED 0.67
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)c1nc(-c2cccs2)nc(O)c1O
InChIKey: KTMKXZDZXDYLAP-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 353.4, ALogP 3.03, HBA 6, HBD 3, PSA 95.34, QED 0.67
Compound (SMILES): O=C(NCc1ccncc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: MXIZRVPIYDOHPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 328.35, ALogP 1.94, HBA 7, HBD 3, PSA 108.23, QED 0.68
Compound (SMILES): O=C(Nc1cccs1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: VBGFNEQSLWFVHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 2.93, HBA 7, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): O=C(Nc1nccs1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: ZTEAMFIIAFKJSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.36, ALogP 2.33, HBA 8, HBD 3, PSA 108.23, QED 0.68
Compound (SMILES): O=C(Nc1cncs1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: OTLPBCBZEHGDOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.36, ALogP 2.33, HBA 8, HBD 3, PSA 108.23, QED 0.68
Compound (SMILES): O=C(Nc1cc2ccccc2s1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: XWVTVSSPEHHYCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.43, ALogP 4.08, HBA 7, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): O=C(Nc1csc2ccccc12)c1nc(-c2cccs2)nc(O)c1O
InChIKey: VJLLGRGSTOWSOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.43, ALogP 4.08, HBA 7, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): O=C(NCc1c[nH]c2ccccc12)c1nc(-c2cccs2)nc(O)c1O
InChIKey: AOVMSLZGYMUDKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.4, ALogP 3.03, HBA 6, HBD 4, PSA 111.13, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: ATDMGAIFDCLGGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.39, ALogP 2.55, HBA 7, HBD 3, PSA 104.57, QED 0.65
Compound (SMILES): COc1cccc(CNC(=O)c2nc(-c3cccs3)nc(O)c2O)c1
InChIKey: PJKDNTMTKFNHGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.39, ALogP 2.55, HBA 7, HBD 3, PSA 104.57, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cccs3)nc(O)c2O)cc1
InChIKey: SXUQQWHUVLSKQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 357.39, ALogP 2.55, HBA 7, HBD 3, PSA 104.57, QED 0.65
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: LNOZHNZDRONKFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.39, ALogP 2.85, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1cccc(CNC(=O)c2nc(-c3cccs3)nc(O)c2O)c1
InChIKey: GTEGUHHUOZACRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.39, ALogP 2.85, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3cccs3)nc(O)c2O)cc1
InChIKey: BHSASERQYVVBSX-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Rosette using Digoxigenin-labeled 5'-taatcgccttgcagcacatccccattcgccagctggcgtaatagcgaagaggcccgca ssDNA as substrate preincubated for 15 mins followed by substrate addition for 30 mins by plate reader assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.39, ALogP 2.85, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: DYTGQKUKNHHYRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.46, ALogP 4.21, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=C(NCc1cccc(-c2ccccc2)c1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: BLHIHZSLLMLLKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.46, ALogP 4.21, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: ZZTZUNCWIGTSTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.46, ALogP 4.21, HBA 6, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: FSFOUSUJEBSBEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.81, ALogP 3.2, HBA 6, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): O=C(NCc1ccccc1F)c1nc(-c2cccs2)nc(O)c1O
InChIKey: UQDHFDHSUHECSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: JKZKDZIHUSQGMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: YLSDEWQNSIAMQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.25, ALogP 3.85, HBA 6, HBD 3, PSA 95.34, QED 0.62
Compound (SMILES): C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: QFCQGJLUYWNOAC-NSHDSACASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 2.86, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIKey: XOJVHLIYNSOZOO-SWOBOCGESA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.56, ALogP 0.47, HBA 11, HBD 4, PSA 153.37, QED 0.31
Compound (SMILES): O=C(NO)c1cccc(O)c1
InChIKey: IRGXGFPSYHAJER-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of JMJD2E
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 153.14, ALogP 0.51, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC(S)C2)cc1
InChIKey: DDWORVNNZSFIOY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.4, ALogP 1.39, HBA 4, HBD 1, PSA 46.61, QED 0.67
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIKey: BLIQFUCBRCDFAI-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 311.43, ALogP 1.78, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC[C@H](S)C2)cc1
InChIKey: BLIQFUCBRCDFAI-ZDUSSCGKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 311.43, ALogP 1.78, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIKey: NVJUVGMOOGFJLZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 325.46, ALogP 2.17, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CN1CCN(CC#CCOc2ccc(S(=O)(=O)N3CC[C@@H](S)C3)cc2)CC1
InChIKey: KIAJGNVJPITLFF-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.58, ALogP 1.01, HBA 6, HBD 1, PSA 53.09, QED 0.58
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)N2CC(S)C2)cc1
InChIKey: WRNABYIRRHWIRI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.42, ALogP 1.42, HBA 4, HBD 2, PSA 49.41, QED 0.65
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIKey: PWEZTWADIIJUFX-CYBMUJFWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.44, ALogP 1.81, HBA 4, HBD 2, PSA 49.41, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(OCC#CCN2CCCCC2)cc1)N1CC[C@@H](S)C1
InChIKey: WQXRLQZSXRETEV-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha converting enzyme
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.56, ALogP 2.25, HBA 5, HBD 1, PSA 49.85, QED 0.61
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1
InChIKey: QSGUHKRLWJUOTK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.41, ALogP 3.08, HBA 2, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)cc1
InChIKey: PTGDYRZBHOGTHM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.44, ALogP 3.39, HBA 2, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)cc1
InChIKey: NHDLSBROCUFLJG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.49, ALogP 4.03, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: DRUKCDBJSKTKTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 356.49, ALogP 4.2, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)Cc2c[nH]c3ccccc23)cc1
InChIKey: SYVLLMKWHXJILN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 3.09, HBA 3, HBD 2, PSA 71.19, QED 0.72
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DRVREZCNXLUFPX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human GR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.41, ALogP 2.99, HBA 4, HBD 2, PSA 105.1, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: NFPHFQIUODNJRD-LEWJYISDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in fluorescence assay with 100 mM NaOAc
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 562.59, ALogP 5.2, HBA 7, HBD 3, PSA 131, QED 0.28
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: KCXVQPRWXYAYNA-HTAPYJJXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 581.62, ALogP 4.04, HBA 8, HBD 2, PSA 132.28, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: QQZSKYDYMQGTTF-UKILVPOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc(-c2ccc(C(F)(F)F)cc2)c1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: XHGOLGYGBDIOFD-WIOPSUGQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cc(-c2ccc(C(F)(F)F)cc2)cn1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: GMHBWGMFTPGDOI-UKILVPOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 623.7, ALogP 5.21, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccncc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: NHFKTEZZOWFJBK-LADGPHEKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.69, ALogP 3.59, HBA 9, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2cccnc2)n1)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: JBXZNIFMTVSEQN-LADGPHEKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 556.69, ALogP 3.59, HBA 9, HBD 2, PSA 145.17, QED 0.32
Compound (SMILES): C[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: SYBYCMXFKUMMNW-VBKZILBWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 556.47, ALogP 3.82, HBA 8, HBD 2, PSA 132.28, QED 0.41
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1cnc2cc(Cl)c(Cl)cc21)C(C)(C)C)C(=O)CNS(=O)(=O)c1ccccn1
InChIKey: CTAIZAPBSQNUAF-WMZHIEFXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 598.55, ALogP 4.99, HBA 8, HBD 2, PSA 132.28, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)CNc1cccc(F)n1
InChIKey: AIBOMLIMFLTQOS-LADGPHEKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.62, ALogP 6.48, HBA 7, HBD 2, PSA 98.14, QED 0.19
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCN(C(C)(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BUDIJDXJWOVXRJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.73, ALogP 5.01, HBA 7, HBD 1, PSA 100.04, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1
InChIKey: PUHDBKGWNNZTBP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 494.61, ALogP 4.08, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)(C)C)CC2)cc1
InChIKey: ZYKVSIDVBIFMGD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccncc3)CC2)cc1
InChIKey: LYGIRBLDUCXHDY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 521.62, ALogP 1.38, HBA 8, HBD 2, PSA 142.97, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(CC)CC)CC2)cc1
InChIKey: RCCBHNFHHCGOQM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CC3CCCCC3)CC2)cc1
InChIKey: DKLKUPISRVEUAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.68, ALogP 2.36, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCN3CCOCC3)CC2)cc1
InChIKey: KAWCOVYOZMDLKQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.66, ALogP 0.11, HBA 9, HBD 2, PSA 142.55, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)CN3CCOCC3)CC2)cc1
InChIKey: IYSKDTAJMOMROJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 557.69, ALogP 0.5, HBA 9, HBD 2, PSA 142.55, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CC3)CC2)cc1
InChIKey: HQGORWGMKQFFGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 470.57, ALogP 0.94, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCC3)CC2)cc1
InChIKey: VGMJDHAFWAQDDY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.62, ALogP 1.72, HBA 7, HBD 2, PSA 130.08, QED 0.32