lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC[C@]1(CC(=O)O)CC2CCCC21
InChIKey: JXSBZOVCVUSLIO-SFVIPPHHSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC[C@@]1(CC(=O)O)CC2CCCC21
InChIKey: JXSBZOVCVUSLIO-KTOWXAHTSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC[C@]1(CC(=O)O)CCC2CCCC21
InChIKey: DGXOVQRMMMLUCG-NWGYLPEXSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 7181 nM (pChEMBL 5.139999866485596)
Descriptors: MW 197.28, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC[C@]1(CC(=O)O)CC2CCCCC21
InChIKey: LZBLSYMXABKJKB-NWGYLPEXSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 197.28, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): NC[C@@]1(CC(=O)O)CC2CCCCC21
InChIKey: LZBLSYMXABKJKB-AMUVOQDHSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 3088 nM (pChEMBL 5.510000228881836)
Descriptors: MW 197.28, ALogP 1.62, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CC(=O)Oc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1
InChIKey: SGDZIHAQLUJVRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 386.38, ALogP 2.01, HBA 7, HBD 0, PSA 103.81, QED 0.45
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2cccc(F)c2c1=O
InChIKey: DTOUHNVAVIMSRE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation activity at muscarinic M1 receptor
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 373.38, ALogP 4.55, HBA 3, HBD 1, PSA 59.3, QED 0.57
Compound (SMILES): O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(F)ccc(F)c2c1=O
InChIKey: ZZDOXIXNNOKABO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation activity at muscarinic M1 receptor
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 391.37, ALogP 4.69, HBA 3, HBD 1, PSA 59.3, QED 0.55
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: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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: Positive modulation of human mGluR2 expressed in CHO cells co-expressing Ga16 G-protein assessed as glutamate-induced response by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
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-42 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-42 by electrochemiluminescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 513.47, ALogP 6.94, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): NC[C@]1(CC(=O)O)C[C@H]2CCC[C@H]21
InChIKey: JXSBZOVCVUSLIO-NQMVMOMDSA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): NC[C@@]1(CC(=O)O)C[C@@H]2CCC[C@@H]21
InChIKey: JXSBZOVCVUSLIO-NRPADANISA-N
Target: Voltage-dependent calcium channel alpha2delta subunit (SINGLE PROTEIN), Sus scrofa
UniProt: O77773
Assay: Displacement of [3H]gabapentin from calcium channel alpha2delta in pig cerebral cortex membrane after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 183.25, ALogP 1.23, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1
InChIKey: AZYDQCGCBQYFSE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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 at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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-GFCCVEGCSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
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)N(C)c1nccs1)c1ccc(Cl)cc1
InChIKey: FHRQEYFDOUTGNL-ZDUSSCGKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 308.83, ALogP 4.2, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)c1nccs1)c1ccc(Cl)cc1
InChIKey: ANKYYXZDVDOIMS-LBPRGKRZSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.81, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.93
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 CCR5
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
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 CCR5
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
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 CCR5
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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)CC(C)(C)C)CC3)C[C@H]2C1
InChIKey: LLGJMKTVZXNPCI-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 549.74, ALogP 4.62, HBA 5, HBD 0, PSA 69.64, QED 0.53
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 CCR5
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
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 CCR5
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 CCR5
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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 CCR5
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 CCR5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 515.7, ALogP 3.85, HBA 5, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): CSc1ccc(C2=C(c3ccc(NC(C)=O)cc3)C(=O)OC2=O)cc1
InChIKey: NCSJZFZCTVLTID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 20110 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.4, ALogP 3.36, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): Cn1c(CN2CCN(c3ccc(C#N)cc3)CC2)nc2ccccc21
InChIKey: DVOIUKJJGVEDAQ-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 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.42, ALogP 2.77, HBA 5, HBD 0, PSA 48.09, QED 0.74
Compound (SMILES): CCn1c(CN2CCN(c3nc(C(F)(F)F)ccc3Cl)CC2)nc2ccccc21
InChIKey: SENYYMQSVXMKIL-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.87, ALogP 4.45, HBA 5, HBD 0, PSA 37.19, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(Cl)nc1N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: CMONBQNOTZZEIC-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 485.94, ALogP 5.47, HBA 5, HBD 0, PSA 37.19, QED 0.35
Compound (SMILES): Clc1cnc(N2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)nc1
InChIKey: GBRGSWIULNXBMV-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.93, ALogP 3.85, HBA 6, HBD 0, PSA 50.08, QED 0.49
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-42 by electrochemiluminescent assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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-42 by electrochemiluminescent assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 533.58
Compound (SMILES): CC(C)c1nnc2ccc(S(=O)(=O)c3ccc(F)cc3F)cn12
InChIKey: MDAARQAVHVGFFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 2.96, HBA 5, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CC(C)c1nnc2ccc(C(=O)Nc3cc(F)cc(F)c3)cn12
InChIKey: XHIONLOUAROPEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.29, QED 0.81
Compound (SMILES): CC(C)c1nnc2ccc(C(=O)Cc3cc(F)cc(F)c3)cn12
InChIKey: GSBXJWGGLWSPNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 315.32, ALogP 3.56, HBA 4, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): CC(C)C1=NNC2C=CC(Cc3ccc(F)cc3F)=CN12
InChIKey: SVULPLWDQXNYOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.33, ALogP 3.16, HBA 3, HBD 1, PSA 27.63, QED 0.93
Compound (SMILES): CC(C)C1=NNC2C=CC(CCc3ccc(F)cc3F)=CN12
InChIKey: NJZHEALYKVXTBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 303.36, ALogP 3.55, HBA 3, HBD 1, PSA 27.63, QED 0.92
Compound (SMILES): O=C1NC(=O)C(c2ccc(O)c(O)c2)=C1c1ccccc1
InChIKey: AGSCBZRFFRZCGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 281.27, ALogP 1.67, HBA 4, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): O=C1NC(=O)C(c2cc(O)c(O)c(O)c2)=C1c1ccccc1
InChIKey: HFMPFPQMCGYGCY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 297.27, ALogP 1.37, HBA 5, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): CSc1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIKey: DNUHDWNRMMJORR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 16340 nM (pChEMBL 4.789999961853027)
Descriptors: MW 295.36, ALogP 2.98, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): COCCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: GUBSCGDUBCUOJV-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.9, ALogP 4.07, HBA 6, HBD 0, PSA 46.42, QED 0.53
Compound (SMILES): CCn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
InChIKey: IVPJEINTAYGTFN-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.86, ALogP 2.82, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): COCCn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
InChIKey: CVWSJJBPQWZTHO-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.89, ALogP 2.45, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): CCCn1c(CN2CCN(c3ncc(Cl)cn3)CC2)nc2ccccc21
InChIKey: ORRNKQFGZBCSFG-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 370.89, ALogP 3.21, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): CCCn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2ccccc21
InChIKey: CAHBLRHKGVUIMA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.9, ALogP 4.84, HBA 5, HBD 0, PSA 37.19, QED 0.54
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-42 by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
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-42 by electrochemiluminescent assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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-42 by electrochemiluminescent assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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-42 by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: 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 = 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: 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 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: 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 = 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: 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 442.56, ALogP 3.71, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIKey: RQKNHGJPORHAPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 327.36, ALogP 1.66, HBA 4, HBD 1, PSA 80.31, QED 0.87
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), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 328.35, ALogP 0.9, HBA 4, HBD 2, PSA 106.33, QED 0.82
Compound (SMILES): CSc1ccc(C2=C(c3ccc(O)cc3)C(=O)NC2=O)cc1
InChIKey: CQADCPOYZDVTID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as PGF2alpha level by EIA
Measurement: IC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 311.36, ALogP 2.68, HBA 4, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc(Cl)nc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: SDQDZNLBAAYACJ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.82, ALogP 3.95, HBA 4, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): Clc1cnc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: HTVPXZZWROAGAU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.81, ALogP 2.33, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): COc1ccc2c(c1)nc(CN1CCN(c3nc(Cl)ccc3C(F)(F)F)CC1)n2C
InChIKey: LZJFIUTYVJDGLJ-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.87, ALogP 3.97, HBA 6, HBD 0, PSA 46.42, QED 0.58
Compound (SMILES): Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C#N)ccc21
InChIKey: QOLLZNUSWOMAQQ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.85, ALogP 3.83, HBA 6, HBD 0, PSA 60.98, QED 0.59
Compound (SMILES): Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: KYXRMXGTBWTLRH-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 477.84, ALogP 4.98, HBA 5, HBD 0, PSA 37.19, QED 0.39
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: 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 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 C5a receptor in human PMNC 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 C5a receptor in human PMNC 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: 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 = 38300 nM (pChEMBL 4.420000076293945)
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 CCR5
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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 CCR5
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.65, ALogP 2.3, HBA 6, HBD 0, PSA 78.87, QED 0.6
Compound (SMILES): Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2ccc(F)cc21
InChIKey: TYCBGPBQBPMPFI-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.83, ALogP 4.1, HBA 5, HBD 0, PSA 37.19, QED 0.47
Compound (SMILES): Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(F)ccc21
InChIKey: XNHMKZFHSKOQKR-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.83, ALogP 4.1, HBA 5, HBD 0, PSA 37.19, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(C(=O)NCc3cccc(OC)c3)c2)c1
InChIKey: XDBOLPFDJWTESQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
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 full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: 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 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: 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 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: 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 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: 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 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 full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.46, ALogP 3.03, HBA 7, HBD 2, PSA 119.23, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)cc4)c3)n2)cc1
InChIKey: ZXJYHWUCDSTYKD-UHFFFAOYSA-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 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 432.42, ALogP 2.55, HBA 7, HBD 2, PSA 122.89, QED 0.46
Compound (SMILES): O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1
InChIKey: VMAHZFWSXKJIIT-UHFFFAOYSA-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 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.42, ALogP 2.55, HBA 7, HBD 2, PSA 122.89, QED 0.46
Compound (SMILES): O=C(NCCC1CC1)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIKey: DKQAVHPBVZRTNF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 434.46, ALogP 4.07, HBA 5, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): NC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIKey: JATMVNREUULHSO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.34, ALogP 2.64, HBA 5, HBD 1, PSA 81.34, QED 0.9
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 SCD1 in rat liver microsomes
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): c1ccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
InChIKey: LIYFZZZVGPYDSR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.38, ALogP 2.71, HBA 6, HBD 0, PSA 56.07, QED 0.74
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 CCR5
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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 CCR5
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 527.71, ALogP 4.18, HBA 5, HBD 0, PSA 80.54, QED 0.58
Compound (SMILES): O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)c(F)c4)c3)n2)cc1
InChIKey: SPWCOBSWFOORCI-UHFFFAOYSA-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 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.41, ALogP 2.69, HBA 7, HBD 2, PSA 122.89, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)ccn2)cc1
InChIKey: FTLHNHBANWSGDS-UHFFFAOYSA-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 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.45, ALogP 2.42, HBA 8, HBD 2, PSA 132.12, QED 0.42
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)ccn2)c1
InChIKey: CWIUCTLMMSMTPK-UHFFFAOYSA-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 444.45, ALogP 2.42, HBA 8, HBD 2, PSA 132.12, QED 0.42
Compound (SMILES): O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(Cl)cc4)c3)n2)cc1
InChIKey: ZJTQSZOSAUVIRT-UHFFFAOYSA-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 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.87, ALogP 3.07, HBA 7, HBD 2, PSA 122.89, QED 0.44
Compound (SMILES): Cc1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: MMHAEMWFIAWWKB-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 335.41, ALogP 3.02, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1cccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIKey: RRCKJQMBMBSBQD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.41, ALogP 3.02, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1ccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1
InChIKey: JSONMULEISKJOF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.41, ALogP 3.02, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CCc1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: OGCILDQEMFKUAN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.44, ALogP 3.27, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): CCc1cccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)c1
InChIKey: CZJKSFSEYKDOFR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.44, ALogP 3.27, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(Cl)c4)c3)n2)cc1
InChIKey: BUCULLAUHLJMCO-UHFFFAOYSA-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 448.87, ALogP 3.07, HBA 7, HBD 2, PSA 122.89, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)n2)cc1
InChIKey: XNXHEGDMZKZVKR-UHFFFAOYSA-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 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 482.42, ALogP 3.43, HBA 7, HBD 2, PSA 122.89, QED 0.41
Compound (SMILES): Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccccc2)n1
InChIKey: NGSHRTUKGSZFAB-UHFFFAOYSA-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 428.45, ALogP 2.72, HBA 7, HBD 2, PSA 122.89, QED 0.46
Compound (SMILES): Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)cc2)n1
InChIKey: HYCDSMAFYDBXIZ-UHFFFAOYSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 446.44, ALogP 2.86, HBA 7, HBD 2, PSA 122.89, QED 0.45
Compound (SMILES): c1cc2c(c(OC3CCN(c4ccc(-n5ccnc5)nn4)CC3)c1)CCC2
InChIKey: NMIQYJLELWWMIH-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 3.2, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): c1cn(-c2ccc(N3CCC(Oc4ccc5c(c4)CCC5)CC3)nn2)cn1
InChIKey: RPJIPIUBJDHTJN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 361.45, ALogP 3.2, HBA 6, HBD 0, PSA 56.07, QED 0.71
Compound (SMILES): COc1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: CIKWDDHQAXHMHT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 351.41, ALogP 2.72, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): N#Cc1ccccc1OC1CCN(c2ccc(-n3ccnc3)nn2)CC1
InChIKey: LQJGNHKXXDHTKN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat liver microsomes
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 346.39, ALogP 2.58, HBA 7, HBD 0, PSA 79.86, QED 0.72
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: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2cccc(F)c2)n1
InChIKey: VMSRPNPKVKMUCO-UHFFFAOYSA-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 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.44, ALogP 2.86, HBA 7, HBD 2, PSA 122.89, QED 0.45
Compound (SMILES): Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)c(F)c2)n1
InChIKey: DDIZQGYTODZYGV-UHFFFAOYSA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 464.43, ALogP 3, HBA 7, HBD 2, PSA 122.89, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)cc1
InChIKey: MVLDDHUTICQDIF-UHFFFAOYSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 458.48, ALogP 2.73, HBA 8, HBD 2, PSA 132.12, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3nnn(Cc4ccc(C(=O)O)cc4)n3)cc(C)n2)c1
InChIKey: NAQYQAFYLLAUJD-UHFFFAOYSA-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 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 458.48, ALogP 2.73, HBA 8, HBD 2, PSA 132.12, QED 0.41