lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3)CC2)nc2ccccc21
InChIKey: SPANKRVWSHQPRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.41, ALogP 2.9, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3F)CC2)nc2ccccc21
InChIKey: XDTJVJUQXMJOQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.4, ALogP 3.03, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: YKMSTUDOGGAEJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: AZMYNGIYMRISBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.41, ALogP 3.91, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: BQOUGDGGUWVLTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.84, ALogP 3.96, HBA 5, HBD 0, PSA 37.19, QED 0.66
Compound (SMILES): Cn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
InChIKey: IXXZGBOSQDVMTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.83, ALogP 2.34, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): Cn1c(CN2CCN(c3ccc(Cl)cc3F)CC2)nc2ccccc21
InChIKey: HBKFRQKTXQIBDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.85, ALogP 3.69, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: HMTVAZYSTOCXKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.41, ALogP 3.91, HBA 4, HBD 0, PSA 24.3, QED 0.69
Compound (SMILES): Cn1c(CN2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: KGAWYOXARZIJOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.49, ALogP 3.51, HBA 6, HBD 0, PSA 37.19, QED 0.56
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2ccccc21
InChIKey: OBGKLELCXBROAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.4, ALogP 3.31, HBA 5, HBD 0, PSA 37.19, QED 0.7
Compound (SMILES): CN1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XQXJHHHOVMKJQI-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 3.81, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)(C)C#CC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IALNJMQIZBSHQV-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: AZYDQCGCBQYFSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.81, ALogP 4.17, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(C)[C@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: AZYDQCGCBQYFSE-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 294.81, ALogP 4.17, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CC(=O)N1CCC(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)(c2cccc(F)c2)CC1
InChIKey: YDODCUXZBLTKOR-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 493.63, ALogP 3.21, HBA 5, HBD 0, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)C)CC3)C[C@H]2C1
InChIKey: XNXHMAJWAVMLJC-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.68, ALogP 3.84, HBA 5, HBD 0, PSA 69.64, QED 0.58
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)C[C@H]2C1
InChIKey: MJLBOHSIWRKXDI-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 535.71, ALogP 4.23, HBA 5, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)CO)CC3)C[C@H]2C1
InChIKey: RLODTORRZLMXLH-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.71, ALogP 3.21, HBA 6, HBD 1, PSA 89.87, QED 0.57
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4cccc(F)c4)CCN(C(=O)C(C)(C)C)CC3)C[C@H]2C1
InChIKey: QKDGLHPJJDZYII-PLQXJYEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 559.73, ALogP 4.71, HBA 5, HBD 0, PSA 80.54, QED 0.53
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: HQDFIDGIFXMQEA-PUEMECIWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 515.7, ALogP 3.85, HBA 5, HBD 0, PSA 69.64, QED 0.58
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: UNBHWKGKEYWBDN-LFJCUOTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 539.72, ALogP 4.32, HBA 5, HBD 0, PSA 80.54, QED 0.55
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)CC4CCCC4)C3)C[C@H]2C1
InChIKey: VVHHRWVIRPLGFD-WMPKNSHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 515.7, ALogP 3.85, HBA 5, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): CC(C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MNZOWHRBLOXBBE-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CCC(CCC(F)(F)F)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: XCIBTYSKLIBYCP-PGDXBAMXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: JQGIRQPUPNNUFU-FYYLOGMGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 7.42, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: IXJFVESNZKJMSK-WMTXJRDZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.52, ALogP 8.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: KBACGCXRGIUGMV-NLWGTHIKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.5, ALogP 7.72, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIKey: DYCZIUIZQSPUDC-CMKODMSKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SHSY5Y cells expressing wild-type APP assessed as inhibition of intracellular amyloid beta-40 by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WOBGBOUAUABUFZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.58, ALogP 3.95, HBA 4, HBD 0, PSA 74.76, QED 0.58
Compound (SMILES): CN(c1ccccc1N(C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: NYSLDYMJIAEKCJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 416.52, ALogP 3.34, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): C=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: WLHVFPKZYDQKGS-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.65, ALogP 5.07, HBA 4, HBD 0, PSA 74.76, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: UTMGKNMZQPMXMU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 442.56, ALogP 3.71, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIKey: LCBYKMOZFZMSHI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production treated prior to LPS challenge by enzyme immunoassay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.35, ALogP 0.9, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: ZKXQFVKBIGIGQH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 518.66, ALogP 5.41, HBA 4, HBD 0, PSA 74.76, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: LMIXCJFVEQOWSQ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as inhibition of anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 394.52, ALogP 2, HBA 4, HBD 0, PSA 74.76, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: SGVPWBUQRZBOIF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor expressed in CHO cells co-expressed with Galpha16 assessed as inhibition of anaphylatoxin C5a-induced intracellular calcium accumulation after 10 mins by FLIPR assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 534.7, ALogP 5.78, HBA 4, HBD 0, PSA 74.76, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCc3ccccc32)cc1
InChIKey: TUVRNXIVUMAXDC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.51, ALogP 4.02, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: LTPJISPLEQJCLN-PLQXJYEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.68, ALogP 3.46, HBA 5, HBD 0, PSA 69.64, QED 0.61
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCOC4)C3)C[C@H]2C1
InChIKey: TUQYFCRVUUOYQG-CWAQXLGLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 503.65, ALogP 2.3, HBA 6, HBD 0, PSA 78.87, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)NCc3cccc(OC)c3)c2)c1
InChIKey: XDBOLPFDJWTESQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 3.56, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)NCc3ccc(C(=O)O)cc3)c2)c1
InChIKey: FSCMLHMAYBLEAH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.45, ALogP 3.25, HBA 4, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)c2ccsc2)cc1
InChIKey: UCDRKLUVICISKI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.48, ALogP 4.11, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIKey: SBQJVYBXGXVGTI-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 399.9, ALogP 4.7, HBA 3, HBD 0, PSA 54.45, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2C(=O)c2ccccc2)cc1
InChIKey: UEBMXMMHNIKHMW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.35, ALogP 4.81, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): CC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: MYJJKCNSCDQVQH-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]human anaphylatoxin C5a from human C5a receptor expressed in CHO cells co-expressed with Galpha16 after 1 hr
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 303.38, ALogP 3.02, HBA 3, HBD 0, PSA 54.45, QED 0.82
Compound (SMILES): O=C(O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: CCWROOWBCZEPAQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 11017 nM (pChEMBL 4.960000038146973)
Descriptors: MW 279.3, ALogP 2.75, HBA 3, HBD 1, PSA 59.3, QED 0.8
Compound (SMILES): COc1cccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)n2)c1
InChIKey: IPXYUVOQPGOREM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 443.46, ALogP 3.03, HBA 7, HBD 2, PSA 119.23, QED 0.43
Compound (SMILES): COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)n2)cc1
InChIKey: VUTBCSIBPMXNCZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 443.46, ALogP 3.03, HBA 7, HBD 2, PSA 119.23, QED 0.43
Compound (SMILES): O=C(O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIKey: MNXDTRVZLJPQQT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 3.24, HBA 5, HBD 1, PSA 75.55, QED 0.89
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIKey: CVJOSWCAPSFIOS-QBONCRILSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 503.69, ALogP 3.7, HBA 5, HBD 0, PSA 69.64, QED 0.62
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CCN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIKey: XBORXGHEVHTVAZ-FCLIONODSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 527.71, ALogP 4.18, HBA 5, HBD 0, PSA 80.54, QED 0.58
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at recombinant human P2X3 receptor transfected in human 1321N1 cells assessed as inhibition of alpha, beta me-ATP-induced current by whole-cell patch-clamp method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O
InChIKey: LCNDUGHNYMJGIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.33, ALogP 3.86, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: PHVWYDDIUNHCKW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.38, ALogP 3.73, HBA 6, HBD 0, PSA 56.07, QED 0.68
Compound (SMILES): Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KOTGODCEORJYIF-QAQDUYKDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 452.49, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@H](C(=O)O)CC4)n3)cc(C)n2)c1
InChIKey: SMHSNYHGGYVOMD-SAABIXHNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 464.53, ALogP 2.87, HBA 8, HBD 2, PSA 132.12, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: BESWQYUOFDGBAT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 316.36, ALogP 4.17, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1
InChIKey: NVUJDKDVOZVALT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.45, ALogP 4.37, HBA 7, HBD 0, PSA 64.03, QED 0.62
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)C)C3)C[C@H]2C1
InChIKey: KTCNURWWKFBZML-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 489.66, ALogP 3.31, HBA 5, HBD 0, PSA 69.64, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C(C)(C)CO)C3)C[C@H]2C1
InChIKey: OLCKWXUKSKIWBP-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.66, ALogP 2.29, HBA 6, HBD 1, PSA 89.87, QED 0.62
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(S(=O)(=O)C4CCCC4)C3)C[C@H]2C1
InChIKey: UNBFIGLKGNIVIA-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 537.73, ALogP 3.01, HBA 6, HBD 0, PSA 86.71, QED 0.54
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: AHIWFLCAIXYEJK-PLQXJYEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.68, ALogP 4.09, HBA 5, HBD 0, PSA 69.64, QED 0.54
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)ccc(F)c32)cc1
InChIKey: UMSKUZHBEMUBRO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 acetylcholine receptor expressed CHO cells assessed as intracellular calcium mobilization after 1 hr by Fluo-4-AM based fluorescence assay
Measurement: EC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 345.3, ALogP 3.03, HBA 4, HBD 1, PSA 68.53, QED 0.79
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: SPBGRXOPAXZSER-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.35, ALogP 4.98, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccsc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: RSEUVMGVNMLOCQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.38, ALogP 5.04, HBA 4, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccc(Cl)nc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: LUHNHJZWUYWOMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.79, ALogP 5.03, HBA 4, HBD 0, PSA 59.5, QED 0.43
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3ccc(F)nc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: AWIDPYRUVXANEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.33, ALogP 4.52, HBA 4, HBD 0, PSA 59.5, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)cn1
InChIKey: YUEWBKWQDWCKFD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.34, ALogP 3.72, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: QEUFDDTZYXVZLP-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 523.63, ALogP 3.31, HBA 5, HBD 0, PSA 69.64, QED 0.58
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCOC4)C3)C[C@H]2C1
InChIKey: GHWDTFLMALBCPA-NOTZXAQLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 571.64, ALogP 3.32, HBA 6, HBD 0, PSA 78.87, QED 0.53
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: UPKUAZLDRZHBNE-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 619.68, ALogP 5.11, HBA 5, HBD 0, PSA 69.64, QED 0.42
Compound (SMILES): Cc1nc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: BVLZCMHSCQAJGH-SZPZYZBQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 591.63, ALogP 4.33, HBA 5, HBD 0, PSA 69.64, QED 0.47
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: HFMLZHBDZJPYMB-WMPKNSHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.69, ALogP 4.7, HBA 4, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): Cc1ccnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: WWSKOVKRPHATCH-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 522.64, ALogP 3.92, HBA 4, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: DYVUOEZSLYYKAD-WMPKNSHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 575.7, ALogP 4.57, HBA 5, HBD 0, PSA 80.54, QED 0.5
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: YDPUJHRXDCRWKB-PSWAGMNNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.65, ALogP 3.79, HBA 5, HBD 0, PSA 80.54, QED 0.55
Compound (SMILES): Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CCC(F)(F)CC4)C3)C[C@H]2C1
InChIKey: KPURTNMKRQFRJT-PLQXJYEYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 618.69, ALogP 5.72, HBA 4, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)nc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(C(=O)C4CC(F)(F)C4)C3)C[C@H]2C1
InChIKey: QHTZKDAJWFACKZ-ZRZAMGCNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 by cell-cell fusion assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.64, ALogP 4.94, HBA 4, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): COc1ccccc1-c1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: ONZSDPAPVRYQQX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 expressed in CHO cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 427.38, ALogP 4.99, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3ccccc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: HRSJEMJKLHWGLF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.35, ALogP 5.11, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3)CC2)nc2ccccc21
InChIKey: JSJOIAGWCLDVRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.42, ALogP 3.95, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: XONRTPBYDAFIRW-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.54, ALogP 5.62, HBA 5, HBD 3, PSA 105.75, QED 0.28
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3F)CC2)nc2ccccc21
InChIKey: AMADNKXMEDYTCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.42, ALogP 4.09, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): Cn1c(CN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: RARDZQWGAVAIAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3ccccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: DGWBQMLESHGUBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21
InChIKey: VFHXPWOCQCSEPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: SCFTWYRRDFJRSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.42, ALogP 4.97, HBA 3, HBD 0, PSA 21.06, QED 0.65
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: BJSFTYZWWXFKSH-FQEVSTJZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: RCRPFFUFPBVPHF-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: FULBTJANHDAKTA-SFHVURJKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)nc12
InChIKey: ZUFPYCGWUXYDBH-SFHVURJKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.52, ALogP 4.41, HBA 7, HBD 3, PSA 131.53, QED 0.32
Compound (SMILES): Cn1c(CN2CCC(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIKey: VMVIBHPQZUBRKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.87, ALogP 4.61, HBA 3, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): Cn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIKey: ZDOBRSDAKYWSHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3nsc4ccccc34)CC2)nc2ccccc21
InChIKey: HYGJPVUOYCSNGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.5, ALogP 4.56, HBA 5, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cn1c(CN2CCC(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccccc21
InChIKey: OTTSZTXIWXPOIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.86, ALogP 5.02, HBA 4, HBD 0, PSA 33.95, QED 0.61
Compound (SMILES): Cn1c(CN2CCC(c3ccccn3)CC2)nc2ccccc21
InChIKey: ROVUXGRHUBLVBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.41, ALogP 3.35, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): Cc1n[nH]c2cnc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12
InChIKey: KFUFYKHPONJLKZ-IBGZPJMESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.53, ALogP 5.02, HBA 6, HBD 3, PSA 118.64, QED 0.31
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12
InChIKey: HPJSNEQIUZAEBL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 5.68, HBA 8, HBD 1, PSA 78.39, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3O)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: XXSQNJQHHHVCBG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 556.69, ALogP 5.38, HBA 10, HBD 2, PSA 95.87, QED 0.18
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DCKMTGBFLNPJPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.72, ALogP 5.68, HBA 10, HBD 1, PSA 84.87, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3OC(F)(F)F)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: ZQXWSHOYNMQRDD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 624.69, ALogP 6.57, HBA 10, HBD 1, PSA 84.87, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIKey: CVMUHXWSBHMVGZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 541.68, ALogP 5.72, HBA 9, HBD 0, PSA 72.84, QED 0.22
Compound (SMILES): COc1cc2c(Oc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZIJIMHMKDXTURQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta in human HCT116 cells by cellular phosphorylation assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 512.64, ALogP 6.57, HBA 8, HBD 0, PSA 69.6, QED 0.21
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1
InChIKey: IPIWNOAWKGRYOY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by microplate scintillation counting
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 558.68, ALogP 5.81, HBA 9, HBD 1, PSA 75.64, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-USJMABIRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in rat aorta assessed as contraction
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1388.59
Compound (SMILES): Cc1cccnc1CNC(=O)c1nc(N)nc(-c2ccco2)n1
InChIKey: AIOIYFXDTRSDOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 310.32, ALogP 1.35, HBA 7, HBD 2, PSA 119.82, QED 0.75
Compound (SMILES): COCc1cccc(CNC(=O)c2nc(N)nc(-c3ccco3)n2)n1
InChIKey: AUBIOACYLHNVOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.34, ALogP 1.19, HBA 8, HBD 2, PSA 129.05, QED 0.68
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2cccc(F)c2)n1
InChIKey: KFWWKUUBQRSFND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 323.33, ALogP 2.19, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)-c1[nH]c3ccccc3c1C2
InChIKey: IXKSTMMYYGJGBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): COc1cc2c(c(OC)c1)-c1[nH]c3ccccc3c1C2
InChIKey: MMBFXDAGMDPGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 265.31, ALogP 3.76, HBA 2, HBD 1, PSA 34.25, QED 0.6
Compound (SMILES): c1ccc2c3c([nH]c2c1)-c1cc2c(cc1C3)OCO2
InChIKey: YUOJWSJWXUSNJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate after 3 mins using spectrophotometry by Lineweaver-Burk plot analysis
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 249.27, ALogP 3.47, HBA 2, HBD 1, PSA 34.25, QED 0.52