lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C(F)(F)F)cc1F
InChIKey: RJLZDLBYNVLDFY-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 540.96, ALogP 5.87, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C(F)(F)F)c(F)c1
InChIKey: ZLSMEEAKWIEMPS-SIKLNZKXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.96, ALogP 5.87, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(F)c1F
InChIKey: XHQMKEBDSFVCRN-PGRDOPGGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.96, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(F)c(C(F)(F)F)c1
InChIKey: DHNCEBMPVGHRHE-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(C(F)(F)F)c1F
InChIKey: JBGYJNXLWJHQEB-SIKLNZKXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1cccc(C(F)(F)F)c1
InChIKey: ZJBYRMRJSSUJAN-FCHUYYIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517, ALogP 5.91, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)c(F)c1
InChIKey: DORGLWRUSJYQIH-FCHUYYIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.99, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1F
InChIKey: GRPJZRATDPRBRC-FCHUYYIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.99, ALogP 6.05, HBA 4, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(OC(F)F)c(F)c1
InChIKey: FCMOLTBBHHJGKE-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.99, ALogP 5.63, HBA 5, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: BPNTYJNXSOKRFX-SQYMMGATSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 3648.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: PZWIJHWZZUHCAR-YGPKSXICSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 3662.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LXPSWRHIYZOHTR-OYGUWNHKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 3676.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QRSZRABLONQUBE-BRFNFMHHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 3690.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: WCIWRYQMQLNIMG-DXEDVKHQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 3704.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JEKLJKGXYFFOIW-QIMJNAALSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 3718.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: VNHDCJSZYMEPPE-GRWQKLALSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 3732.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: SVVFLPYYTUYGAZ-SQYMMGATSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 3680.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CC1CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)CC1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LQTUWUPNINPQTG-IZQJLSQASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 3660.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CN1CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)CC1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: CAZFYBUUYWZTRA-SQYMMGATSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 3'-processing activity of integrase F185K/C280S double mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 3661.35
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(C(F)(F)F)c1
InChIKey: MDFSQXNIGWLENM-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.98, ALogP 5.59, HBA 4, HBD 1, PSA 50.16, QED 0.46
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C(F)(F)F)cc1
InChIKey: CZYXAQRHFGYGFW-PZJWPPBQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.96, ALogP 5.04, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1cccc(C(F)(F)F)c1
InChIKey: YTPUXNYYNVRQMZ-PZJWPPBQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.96, ALogP 5.04, HBA 5, HBD 1, PSA 59.39, QED 0.49
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C#N)cc1
InChIKey: BSBWUAILNLVADI-JTHBVZDNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462, ALogP 4.45, HBA 5, HBD 1, PSA 73.95, QED 0.56
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC(F)F)cc1
InChIKey: MJHXGXZEPHVNFC-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.99, ALogP 5.18, HBA 5, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC(F)(F)F)cc1
InChIKey: FOHHMRZZRKXJNV-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.98, ALogP 5.47, HBA 5, HBD 1, PSA 59.39, QED 0.43
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)c(F)c1
InChIKey: DTDMEOZOHXAFQH-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(F)(F)F)c(F)c1
InChIKey: DTDMEOZOHXAFQH-IFMALSPDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: NCOHRIIHNHPMTA-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.43, ALogP 6.25, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): CCc1nc(Cl)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1F
InChIKey: IDDWJIRKYUPPBJ-RBBKRZOGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.97, ALogP 5.73, HBA 4, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C=C(/C=C/C(=O)c1ccccc1OC)CO2
InChIKey: KDYHCNPDOUTSQX-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells by Amplex Red assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 322.36, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): COc1cccc(C(=O)/C=C/C2=Cc3cc(Br)ccc3OC2)c1
InChIKey: FUBUAABPHVQOCD-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
Measurement: IC50 = 35860 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.23, ALogP 4.67, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)/C=C/C1=Cc2cc(Br)ccc2OC1
InChIKey: KRRKSEHAFXROIJ-SOFGYWHQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
Measurement: IC50 = 42770 nM (pChEMBL 4.369999885559082)
Descriptors: MW 371.23, ALogP 4.67, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C/C2=Cc3cc(Br)ccc3OC2)c1
InChIKey: GUWNRHGQVVTQNZ-HWKANZROSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
Measurement: IC50 = 16670 nM (pChEMBL 4.78000020980835)
Descriptors: MW 401.26, ALogP 4.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)C2=Cc3cc(OC)ccc3OC2)cc(OC)c1
InChIKey: WNXYWXXUVBKUPI-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine substrate by HPLC method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.39, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CCCCC2)CC1
InChIKey: VFEJBKPJNVVNEU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.97, ALogP 6.06, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)c9ccc(NC(=O)CCCCCCC(=O)NO)cc9)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: YYAUOTPHWZKVPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 30 mins by fluorometric analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1598.76
Compound (SMILES): CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)CCNC(=O)CCNC(=O)CCCCCCC(=O)NO)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: INEHQGMIZDVJBY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 30 mins by fluorometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1479.63
Compound (SMILES): CCCCNc1nc2ccccc2n1C
InChIKey: FYOLAFLVTAEHOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 2.79, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CCCCN(C)c1nc2ccccc2n1C
InChIKey: MQDHWQWAQCVOTC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.32, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.78
Compound (SMILES): CCCCN(C)c1nc2ccccc2[nH]1
InChIKey: ANLDJFLVPKZMGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.29, ALogP 2.8, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): COCCNc1nc2ccccc2[nH]1
InChIKey: VTUYRTRJDHAFLL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.23, ALogP 1.62, HBA 3, HBD 2, PSA 49.94, QED 0.72
Compound (SMILES): c1ccc(CCCNc2nc3ccccc3[nH]2)cc1
InChIKey: KVLNHVGHLGUYSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 3.61, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc2ccccc2[nH]1
InChIKey: OXNZOSDMIJOPCJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 71920 nM (pChEMBL 4.139999866485596)
Descriptors: MW 276.34, ALogP 2.5, HBA 4, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): NCCNc1nc2ccccc2[nH]1
InChIKey: XARCUBHUCFGDIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 0.93, HBA 3, HBD 3, PSA 66.73, QED 0.65
Compound (SMILES): CN(C)CCCN(c1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: IGMOQQOTBWDFBW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.43, ALogP 3.53, HBA 4, HBD 2, PSA 63.84, QED 0.57
Compound (SMILES): c1ccc2[nH]c(NC34CC5CC(CC(C5)C3)C4)nc2c1
InChIKey: ZRJGSOYDMCTPLP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.38, ALogP 3.94, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): c1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: JUYQSMXGDBGGSX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 beta expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 201.27, ALogP 2.55, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC1CCCCN1c1nc2ccccc2[nH]1
InChIKey: LMKDWQFQVLRLOF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 beta expressed in HEK293 cells co-expressing mu-opioid receptor assessed as reduction in DAMGO-induced membrane potential by FMP-2 dye based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 215.3, ALogP 2.94, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): c1ccc2c(c1)CCCN2c1nc2ccccc2[nH]1
InChIKey: VUYWTRRXYXIDQP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.32, ALogP 3.65, HBA 2, HBD 1, PSA 31.92, QED 0.71
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1nc(C(=O)O)cs1
InChIKey: GQZMAOIMWAKYBA-TZMCWYRMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 494.96, ALogP 2.48, HBA 7, HBD 3, PSA 137.93, QED 0.54
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)NC
InChIKey: HMLAMDMDBIEFMQ-TYZXPVIJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.89, ALogP 0.7, HBA 5, HBD 3, PSA 116.84, QED 0.62
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)NCC(=O)O
InChIKey: ODPPTBQWENIBPK-TYZXPVIJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.89, ALogP 0.15, HBA 6, HBD 4, PSA 154.14, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)N[C@@H](C)C(=O)O
InChIKey: FJXSRAHXZATELV-LKVSRFHLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.92, ALogP 0.54, HBA 6, HBD 4, PSA 154.14, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)N[C@H](C)C(=O)O
InChIKey: FJXSRAHXZATELV-IMORHIPNSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.92, ALogP 0.54, HBA 6, HBD 4, PSA 154.14, QED 0.42
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccccc1
InChIKey: XSMQRALGAFFZSD-LRTDYKAYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.96, ALogP 2.59, HBA 5, HBD 3, PSA 116.84, QED 0.56
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccccn1
InChIKey: XGMUEDXZEFMUSN-OMOCHNIRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.94, ALogP 1.99, HBA 6, HBD 3, PSA 129.73, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccnc1
InChIKey: UEPVYKIVAGONNM-KPMSDPLLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.94, ALogP 1.99, HBA 6, HBD 3, PSA 129.73, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccncc1
InChIKey: DSQHDEXVMSYAOR-KPMSDPLLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.94, ALogP 1.99, HBA 6, HBD 3, PSA 129.73, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccccc1C(=O)O
InChIKey: NDFSRZCJCCMDQU-KPMSDPLLSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 530.97, ALogP 2.29, HBA 6, HBD 4, PSA 154.14, QED 0.41
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: UALUBYZYORZIOO-LRTDYKAYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.97, ALogP 2.29, HBA 6, HBD 4, PSA 154.14, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2C[C@@H]1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 2474 nM (pChEMBL 5.610000133514404)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: LPGNFEMHCAETQT-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: SDAJQNSFCLHLOD-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.37, ALogP 3.22, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: VLKPSGWFSLQJOZ-QAPCUYQASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.28, ALogP 4.25, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(O)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: DKCNEOGCAFATSO-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.4, ALogP 2.98, HBA 4, HBD 2, PSA 86.29, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: ZWCSNBIPOVBQHH-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 439.39, ALogP 3.84, HBA 4, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccccc3[C@H]1Cc1n[nH]cc12
InChIKey: QYROKRAXVXLCGS-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 405.4, ALogP 3.82, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(Cl)c12
InChIKey: QTSFIBNOTUNKRR-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1n[nH]cc12
InChIKey: UTRSFQSRENQBHC-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(Cl)cc3[C@H]1Cc1n[nH]cc12
InChIKey: ANPQRNAPRJICPK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(Cl)cccc12
InChIKey: LGEOWGRTHLRQLS-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)cccc12
InChIKey: AWIQEYTUYKAOPG-CXAGYDPISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)ccc(F)c12
InChIKey: UUUCUJRRMJOMAU-PXAZEXFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.37, ALogP 3.49, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(F)c(F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: XYRXKBBOJKFRBK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.38, ALogP 4.1, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(C3CC3)c12
InChIKey: QQBFRTUZHCLFRG-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.45, ALogP 4.09, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(-c3ccc(F)cc3)c12
InChIKey: VXERYLRQRKSKHH-XXBNENTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.48, ALogP 5.02, HBA 4, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(C(F)(F)F)ccc3[C@H]1Cc1n[nH]cc12
InChIKey: NOQFNNQRMZXINO-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.4, ALogP 4.84, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(C(F)(F)F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: WNOXTRKBDDGWQJ-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.4, ALogP 4.84, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1scnc12
InChIKey: LAOYPXQZBFCCPD-MFKMUULPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.41, ALogP 2.67, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): Cn1ncc2c1[C@H]1Cc3n[nH]cc3[C@@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: QPKPFIMOLTWDPC-OCCSQVGLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 410.38, ALogP 1.95, HBA 6, HBD 1, PSA 96.77, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cc(F)cnc12
InChIKey: DBBDPKUPNWYZPS-CJNGLKHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 425.37, ALogP 2.75, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): CCCCCCCCCCc1nc(N(C)C)nc(C)c1O
InChIKey: INFKXWZDJMDFAT-UHFFFAOYSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition Assay: Beef heart mitochondria were obtained by a large-scale procedure. Inverted submitochondrial particles (SMP) were prepared by the method of Matsuno-Yagi and Hatefi (J. Biol. Chem. 260 (1985), p. 14424), and stored in a buffer containing 0.25 M sucrose and 10 mM Tris-HCl (pH 7.4) at −80° C. Inhibitory effects of compounds on bovine heart mitochondrial complex (I, III, IV) were evaluated. Maximal dimethyl sulfoxide concentration never exceeded 2% and had no influence on the control enzymatic activity. Beef heart SMP were diluted to 0.5 mg/mL. The enzymatic activities were assayed at 30° C. and monitored spectrophotometrically with a Beckman Coulter DU-530 (340 nm, c=6.22 mM−1 cm−1). NADH oxidase activity was determined in a reaction medium (2.5 mL) containing 50 mM Hepes, pH 7.5, containing 5 mM MgCl2. The final mitochondrial protein concentration was 30 μg.
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.46, ALogP 4.24, HBA 4, HBD 1, PSA 49.25, QED 0.66
Compound (SMILES): C[C@@]1(c2ccccc2)CCSC(N)=N1
InChIKey: JLGLPAHFIFVDIC-NSHDSACASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 by 7-methoxycoumarin-4-yl-acetyl-based FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 206.31, ALogP 2.35, HBA 3, HBD 1, PSA 38.38, QED 0.77
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChIKey: NIDRNVHMMDAAIK-YPMLDQLKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.42, ALogP 2.52, HBA 6, HBD 2, PSA 89.6, QED 0.84
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3ccc(F)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: VDHVQTLHHZZTMJ-GWNIIIPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 476.55, ALogP 3.02, HBA 8, HBD 1, PSA 78.49, QED 0.39
Compound (SMILES): Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
InChIKey: JCTJISIFGZHOFY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas activation in HEK 293T-REx Flp-In cells harboring Venus-RBD-CRD/mCherry-CAAX assessed as reduction in Venus-RBD-CRD recruitment to plasma membrane by inverted confocal microscopy
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.14, ALogP 3.28, HBA 1, HBD 2, PSA 41.81, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1Cc1nc2ccccc2[nH]1
InChIKey: BBGKKWJDHOAKFM-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRas (unknown origin)
Measurement: Kd = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 261.33, ALogP 3.94, HBA 1, HBD 2, PSA 44.47, QED 0.56
Compound (SMILES): CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCO)cc3)C2=O)n1
InChIKey: RKKBPPTYPGTSEA-FNVCAUGXSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRAF (unknown origin) by Caliper assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.61, ALogP 3.51, HBA 8, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): C[C@H](CO)COc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3ccc(I)cc3F)[C@@H](C)c3ccccc3)C2=O)cc1
InChIKey: NWDHMJQTZRTMSC-LSCRHLIXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 645.47, ALogP 4.84, HBA 5, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VYSCZOQVQSWUCY-LRTDYKAYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 530.97, ALogP 2.29, HBA 6, HBD 4, PSA 154.14, QED 0.41
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1cccc(N)c1
InChIKey: FIKSBOCRYRLIRP-XCWJXAQQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-Ala-Ala-Pro-Val-pNA as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.97, ALogP 2.17, HBA 6, HBD 4, PSA 142.86, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccc(N)cc1
InChIKey: AGJUAFLHQVXBFW-XCWJXAQQSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.97, ALogP 2.17, HBA 6, HBD 4, PSA 142.86, QED 0.43
Compound (SMILES): CC[C@@H](NC(=O)N1CC(=O)NCC(Cc2cc(Cl)ccc2OC)C1=O)C(=O)Nc1ccc(N)c(C(=O)O)c1
InChIKey: KNXNYGUVCXLQFD-JANGERMGSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Suc-Ala-Ala-Pro-Phe-MCA as substrate assessed as AMC formation preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 545.98, ALogP 1.87, HBA 7, HBD 5, PSA 180.16, QED 0.31