lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VDIFXKSLLJIXPW-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1918 nM (pChEMBL 5.71999979019165)
Descriptors: MW 473.43, ALogP 5.7, HBA 3, HBD 1, PSA 69.96, QED 0.46
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: PWCAJPNVNBVVHR-BXKMTCNYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.43, ALogP 5.7, HBA 3, HBD 1, PSA 69.96, QED 0.46
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HAFWIBPGIZOZQO-BXKMTCNYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1757 nM (pChEMBL 5.75)
Descriptors: MW 473.43, ALogP 5.7, HBA 3, HBD 1, PSA 69.96, QED 0.46
Compound (SMILES): C[C@H](NS(=O)(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: IQOANIBIODTHGD-UQBPGWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.01, ALogP 5.09, HBA 3, HBD 1, PSA 69.96, QED 0.49
Compound (SMILES): C[C@H](NS(=O)(=O)/C=C/c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: WPRAKPWZKPAUDQ-PVWVTXCKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 450.99, ALogP 5.52, HBA 3, HBD 1, PSA 69.96, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: KOWDMYRONSYFDJ-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.9, ALogP 5.36, HBA 2, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIKey: OAVCJJKGYHSXNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 394.29, ALogP 4.01, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: RLDIECPQAYAUKV-NPMXOYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 180.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 457.79, ALogP 6.66, HBA 2, HBD 1, PSA 52.89, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(Cl)c1
InChIKey: NTHVCZKCKUIOIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 436.37, ALogP 5, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(C)(=O)=O)cc2Cl)c(Cl)c1
InChIKey: WDGALFMNQDRWDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 514.46, ALogP 4.4, HBA 8, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CVRRTVCXZFPDPX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.5, ALogP 1.77, HBA 7, HBD 1, PSA 125.75, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1
InChIKey: SGXGPYTZBKLAIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 515.45, ALogP 3.64, HBA 8, HBD 2, PSA 132.86, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: ITGPVFUFPVABEZ-MGPUTAFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 457.79, ALogP 6.66, HBA 2, HBD 1, PSA 52.89, QED 0.45
Compound (SMILES): C[C@H](NC(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: CCCNDEHNLCZMEM-MHECFPHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.93, ALogP 5.29, HBA 2, HBD 1, PSA 52.89, QED 0.58
Compound (SMILES): C[C@H](NC(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: OGJJCDJMZKPPPI-UQBPGWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.95, ALogP 5.68, HBA 2, HBD 1, PSA 52.89, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: IGHDGSYPBBTGNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 570.5, ALogP 6.29, HBA 7, HBD 2, PSA 110, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1
InChIKey: VTBHRQKJWZCVCL-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.73, ALogP 5.59, HBA 4, HBD 3, PSA 81.67, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: WYWFEQYXSIMDBU-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 545.72, ALogP 4.76, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: YDSHWOAYBJHGOV-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 574.72, ALogP 3.55, HBA 6, HBD 4, PSA 133.99, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: XIQAKRFMIYGAIR-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 610.7, ALogP 3.83, HBA 6, HBD 4, PSA 133.99, QED 0.19
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: SAPUBVHAQHYHTM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as effect on intracellular calcium influx
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 424.53, ALogP 1.86, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C#N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: PUPFKUSFCYPLGU-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 556.71, ALogP 4.32, HBA 6, HBD 3, PSA 114.69, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(CC#N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DCBXSNBDNFBYSA-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 570.73, ALogP 4.52, HBA 6, HBD 3, PSA 114.69, QED 0.23
Compound (SMILES): CCCNC(=O)c1cc(C#N)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: IXBBHLPRRJPTKY-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.63, ALogP 3.2, HBA 6, HBD 4, PSA 123.48, QED 0.28
Compound (SMILES): CCCNC(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: ZJBTYLBZKXCVMN-RRPNLBNLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.64, ALogP 2.43, HBA 6, HBD 5, PSA 142.78, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIKey: DFSVSCRNLHQSLH-MPQUPPDSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 658.88, ALogP 5.71, HBA 6, HBD 3, PSA 111.21, QED 0.14
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1
InChIKey: STJWSMTYMITMCI-IOWSJCHKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 608.73, ALogP 4.38, HBA 5, HBD 4, PSA 124.76, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: YULNCSBBJTUFOB-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 590.72, ALogP 3.25, HBA 7, HBD 5, PSA 154.22, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: SGXPAUVERYLCOT-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 575.71, ALogP 4.15, HBA 6, HBD 4, PSA 128.2, QED 0.2
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(C)C)c1
InChIKey: WJRWIEVAQULAJW-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 602.78, ALogP 4.15, HBA 6, HBD 3, PSA 111.21, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)OCC)c1
InChIKey: XCFURYZGUYZVSE-AJQTZOPKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 603.76, ALogP 4.63, HBA 7, HBD 3, PSA 117.2, QED 0.19
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cccc(O[C@H]2CCN3C[C@H]2OC3=O)c1C
InChIKey: SIIJWJNEODXHNY-QWHCGFSZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.29, ALogP 2.28, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): S=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: BMIOGAIQRVIVKQ-WDEREUQCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 235.31, ALogP 1.82, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2Oc1ccccc1
InChIKey: GCWIICJLIHIUNY-WDEREUQCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 219.24, ALogP 1.66, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): O=C1O[C@@H]2CN1CC[C@@H]2OCc1ccccc1
InChIKey: CFOTUZHUTFRFQA-NWDGAFQWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 233.27, ALogP 1.8, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CC(C)CO[C@H]1CCN2C[C@H]1OC2=O
InChIKey: YOGVFFRGTMXMRZ-DTWKUNHWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 199.25, ALogP 1.25, HBA 3, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): O=C1O[C@H]2CN1CC[C@@H]2Br
InChIKey: VVSXVRNUMNINTL-WHFBIAKZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 4553 nM (pChEMBL 5.340000152587891)
Descriptors: MW 206.04, ALogP 0.97, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-DGCLKSJQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(O[C@@H]2CCNC[C@@H]2O)c1C
InChIKey: ZHFIAFNZGWCLHU-WCQYABFASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.3, ALogP 1.41, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1cccc(OCC2CN(C)C(=O)O2)c1C
InChIKey: UWNKJJCNLMBGKB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.28, ALogP 2.13, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=[N+]([O-])/C=C/c1ccccc1
InChIKey: PIAOLBVUVDXHHL-VOTSOKGWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 149.15, ALogP 1.93, HBA 2, HBD 0, PSA 43.14, QED 0.48
Compound (SMILES): Nc1nc2ccnc(-c3cc(Br)c(Br)[nH]3)c2[nH]1
InChIKey: QAKGJAQGTQLMFN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.01, ALogP 3.06, HBA 3, HBD 3, PSA 83.38, QED 0.63
Compound (SMILES): CC1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: VYPJHZNQKIOKBM-JLOHTSLTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 0.96, HBA 3, HBD 2, PSA 75.43, QED 0.87
Compound (SMILES): CC1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SWKGZJAAGSVROJ-HCCKASOXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIKey: ORHZFUVPJXFSDA-IUODEOHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.41, ALogP 1.69, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): COC(=O)CN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIKey: CISZVEQDYFSFEE-IUODEOHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.42, ALogP 0.85, HBA 5, HBD 1, PSA 92.94, QED 0.72
Compound (SMILES): C[C@@H]1C(=O)N(CC(=O)O)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: RAOFJCIQAMCUTL-BXUZGUMPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.4, ALogP 0.76, HBA 4, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): C[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIKey: HIEFVBNMNZKQSY-IUODEOHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.42, ALogP 1.84, HBA 3, HBD 1, PSA 66.64, QED 0.87
Compound (SMILES): C[C@@H]1C(=O)N(C)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: YPZLSXIJVRUOKV-ZYHUDNBSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.38, ALogP 1.44, HBA 3, HBD 1, PSA 66.64, QED 0.83
Compound (SMILES): C[C@@H]1C(=O)N(CCO)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HTSLDXVXLFGMNX-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 387.4, ALogP 0.81, HBA 4, HBD 2, PSA 86.87, QED 0.71
Compound (SMILES): C[C@@H]1C(=O)N(CCOCc2ccccc2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: NCQYCDSSEAOFGA-YLJYHZDGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 477.53, ALogP 3.03, HBA 4, HBD 1, PSA 75.87, QED 0.45
Compound (SMILES): C[C@@H]1C(=O)N(CC(F)(F)F)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: KFCSCQRZZXYLCW-ZYHUDNBSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 425.37, ALogP 2.38, HBA 3, HBD 1, PSA 66.64, QED 0.58
Compound (SMILES): C[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: YZURJWNBQSJQRE-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 383.41, ALogP 1.98, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): C[C@@H]1C(=O)N(C(C)(C)C)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: HRRJGKCVEWZVHO-TZMCWYRMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 399.46, ALogP 2.61, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CC1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: WDVOWOZFVGQRFP-HCCKASOXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.35, ALogP 1.1, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: UUSDPGHBRJBVTG-HOSYDEDBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 357.38, ALogP 1.35, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: UUSDPGHBRJBVTG-CKYFFXLPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.38, ALogP 1.35, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): CC[C@@H]1C(=O)NC[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GTZPAVVEMVRYBF-KANYHAFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)NC[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GTZPAVVEMVRYBF-NSODJVPESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): C[C@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: OZHVWSQMEOKMIE-ZVWUFJHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 425.37, ALogP 2.28, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H]1CNC(=O)[C@@H](CC(F)(F)F)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIKey: OZHVWSQMEOKMIE-XDMRBOTDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 425.37, ALogP 2.28, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): C[C@@H]1C(=O)NCC(C)(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: SAWIDCYIESPFEA-ZYHUDNBSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.79
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](C)C(=O)N1
InChIKey: VHJSJQMPRBFSGP-CKYFFXLPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: VHJSJQMPRBFSGP-HOSYDEDBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1
InChIKey: WYOFKNBIYMAHRL-XDMRBOTDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: QNTSUJJQTWGLNO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 447.5, ALogP 3.02, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1
InChIKey: MJLIHCWJDFBSGU-NZCGUCNHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 451.46, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1
InChIKey: ZFZQVFBOAKOERI-WAWZGNHOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 434.46, ALogP 2.11, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: RHGCBYSUEYSEIU-PWZJLYFZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.35, ALogP 2.03, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): CC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](C)C(=O)N1
InChIKey: FZUKPGKPZPGWSZ-RAIGVLPGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.4, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: AOXRPNCMWKRTBA-XYPHTWIQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 451.46, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2ccccc12
InChIKey: HNRGHIXNKWOUEO-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 199.21, ALogP 3.09, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): CCN1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1
InChIKey: XEVJUIZOZCFECP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.58, ALogP 4.02, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CC(=O)N/C=C/c1cccc2ccccc12
InChIKey: GVTSNGZRMWKWLO-MDZDMXLPSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 211.26, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): NCCCNCCCCNCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: JMCWBBIRRJRZAY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 436.56, ALogP 1.89, HBA 6, HBD 4, PSA 113.32, QED 0.3
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: DKGDFKPMYBEJSV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.59, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: MFKXQHNKPGJTDZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.62, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: LBLTVGBYWSCNIJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.64, ALogP 4.5, HBA 4, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: FFPHNWZOKBEXTG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.61, ALogP 3.33, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: NATNDQJDDLKNDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 437.63, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: DZQCNHVTWLSMFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.66, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.33
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: XCFYTBDDSQDECE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.62, ALogP 3.7, HBA 5, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: MXBHDQJXIIOJMJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.65, ALogP 4.09, HBA 5, HBD 4, PSA 82.42, QED 0.35
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: OYVDGPILQULPCW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.67, ALogP 4.48, HBA 5, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: VWMYNZITOCPLFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 395.55, ALogP 3.05, HBA 5, HBD 4, PSA 84.11, QED 0.36
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: LZXZUABCXJZUIY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.58, ALogP 3.44, HBA 5, HBD 4, PSA 84.11, QED 0.33
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: ZIOSCDPLBZCHSN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.61, ALogP 3.83, HBA 5, HBD 4, PSA 84.11, QED 0.3
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIKey: UHEWKBSYFIQXOV-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.4, ALogP 2.52, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZXIZUNRFGBZCHV-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 538.63, ALogP 0.46, HBA 6, HBD 5, PSA 181.18, QED 0.09
Compound (SMILES): Nc1ccc(CNC(=O)CNC(=O)C(CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1
InChIKey: QXENOXBORKFTKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 512.59, ALogP 0.15, HBA 7, HBD 4, PSA 170.22, QED 0.2
Compound (SMILES): O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCCc1ccncc1
InChIKey: OFDIMKUGWGPISY-HSZRJFAPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.6, ALogP 0.61, HBA 6, HBD 3, PSA 144.2, QED 0.23
Compound (SMILES): O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccc(Cl)c1
InChIKey: MEAGNALNYUREBU-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 1.83, HBA 5, HBD 3, PSA 131.31, QED 0.24
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cc(Cl)ccc1Cl
InChIKey: SZBGAKRKURPQNJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 565.48, ALogP 2.48, HBA 5, HBD 3, PSA 131.31, QED 0.23
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: NVBPAVICVLEIOQ-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 560.08, ALogP 1.29, HBA 6, HBD 4, PSA 157.33, QED 0.18
Compound (SMILES): NCc1ccccc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: MQICFTQLGKMUEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.63, ALogP 0.63, HBA 6, HBD 4, PSA 157.33, QED 0.19
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1ccc(Cl)s1
InChIKey: MSGIVKVHYHVPNL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 537.06, ALogP 1.89, HBA 6, HBD 3, PSA 131.31, QED 0.24
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccs1
InChIKey: QGOXKFALRVSFNR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.62, ALogP 1.23, HBA 6, HBD 3, PSA 131.31, QED 0.25
Compound (SMILES): COC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2cccc[n+]2[O-])C(=O)NCC(=O)NCc2cc(Cl)ccc2CN)cc1
InChIKey: VLTCICOUAFFOFU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 632.14, ALogP 1, HBA 8, HBD 4, PSA 183.63, QED 0.11
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIKey: VZKGCPIPMOIXSZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 618.11, ALogP 0.91, HBA 7, HBD 5, PSA 194.63, QED 0.12
Compound (SMILES): CCCS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: NVUICSDZEODCPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.03, ALogP 0.5, HBA 6, HBD 4, PSA 157.33, QED 0.23
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: BUHKFRJUTHSSBD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 570.07, ALogP 0.04, HBA 8, HBD 4, PSA 183.63, QED 0.14
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O
InChIKey: RTDFTJXTQRDILZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 527.99, ALogP -0.83, HBA 7, HBD 5, PSA 194.63, QED 0.16
Compound (SMILES): COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: JGOKMBUFCGMYLP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 491.93, ALogP -0.54, HBA 7, HBD 4, PSA 166.56, QED 0.15
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)C(=O)O
InChIKey: VDJZDGBZCZVZJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 477.91, ALogP -0.63, HBA 6, HBD 5, PSA 177.56, QED 0.17
Compound (SMILES): CCOC(=O)CC(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: FQAGRGPGSYBBFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 519.99, ALogP 0.24, HBA 7, HBD 4, PSA 166.56, QED 0.13
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NC(=O)CC(=O)O
InChIKey: XKFVFLKMBNKEGH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.93, ALogP -0.24, HBA 6, HBD 5, PSA 177.56, QED 0.15
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NCC(=O)O
InChIKey: PNVWMQMBULWKIM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.92, ALogP -0.16, HBA 6, HBD 5, PSA 160.49, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCc1ccccn1)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KZNJHGCVFBGYGX-UQBPGWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 558.1, ALogP 2.44, HBA 6, HBD 4, PSA 143.28, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: LBXGHYJHILPXSW-UQBPGWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.1, ALogP 1.67, HBA 6, HBD 4, PSA 157.33, QED 0.18
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)C(CCc1ccccn1)NS(=O)(=O)Cc1ccccc1
InChIKey: VBIGMNYDRZQFMG-BBMPLOMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 574.1, ALogP 1.41, HBA 7, HBD 5, PSA 163.51, QED 0.19
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CO)NC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: KZUJOORMPKAYNX-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 590.1, ALogP 0.65, HBA 7, HBD 5, PSA 177.56, QED 0.14
Compound (SMILES): CON(C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)[C@@H](CCC(=O)O)C(=O)NCc1cc(Cl)ccc1CN
InChIKey: SCUUXVLFVPNWAQ-SXOMAYOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 662.17, ALogP 1.79, HBA 8, HBD 4, PSA 195.07, QED 0.09
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: MJNGSVGAWLRENR-PMCHYTPCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 632.14, ALogP 1.52, HBA 7, HBD 5, PSA 194.63, QED 0.12
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: VVRYCAATWSEKQQ-SXOMAYOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 600.14, ALogP 2.16, HBA 6, HBD 3, PSA 148.54, QED 0.21
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)O
InChIKey: YSRABQDJFOSUMJ-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.05, ALogP 0.04, HBA 7, HBD 4, PSA 185.84, QED 0.2
Compound (SMILES): COC(=O)C(=O)NC(CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KXTBCHXZWNKXAC-LBAQZLPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532, ALogP 0.33, HBA 7, HBD 3, PSA 157.77, QED 0.18
Compound (SMILES): COC(=O)C(=O)N[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: KXTBCHXZWNKXAC-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 532, ALogP 0.33, HBA 7, HBD 3, PSA 157.77, QED 0.18
Compound (SMILES): CCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: OAQVACIWUZCUCP-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 532.04, ALogP 1.19, HBA 7, HBD 3, PSA 140.7, QED 0.21
Compound (SMILES): CCCCCCOC(=O)CN[C@H](CCc1cccc[n+]1[O-])C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: PSTVIFICYNSMMG-SXOMAYOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 588.15, ALogP 2.75, HBA 7, HBD 3, PSA 140.7, QED 0.12
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)OC1CCCCC1
InChIKey: FHVWKHLVLPLXNR-SXOMAYOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 586.13, ALogP 2.51, HBA 7, HBD 3, PSA 140.7, QED 0.2
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])NCC(=O)O
InChIKey: JCHJGPGQBMUBTD-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 503.99, ALogP 0.71, HBA 6, HBD 4, PSA 151.7, QED 0.26
Compound (SMILES): CCOC(=O)CN[C@H](CCc1ccccn1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: UERHFNVGKAURME-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 516.04, ALogP 1.96, HBA 7, HBD 3, PSA 126.65, QED 0.37
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccn1)NCC(=O)O
InChIKey: NYKOPIYZICLSFY-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 487.99, ALogP 1.48, HBA 6, HBD 4, PSA 137.65, QED 0.38
Compound (SMILES): CCOC(=O)CN[C@H](CCc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIKey: FVYGXQLKUXZGOL-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 531.05, ALogP 2.27, HBA 7, HBD 4, PSA 133.99, QED 0.31
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccc(O)cc1)NCC(=O)O
InChIKey: ZPSJUJRQJVQURK-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 503, ALogP 1.79, HBA 6, HBD 5, PSA 144.99, QED 0.31
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCC5)CC4)c(C)c3)c2c1
InChIKey: ARONTHZOHQBYDZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 541.65, ALogP 3.97, HBA 7, HBD 2, PSA 105.68, QED 0.42
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)c5cccc(Cl)c5)CC4)c(C)c3)c2c1
InChIKey: UBLCGEZIPYNWGJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 598.1, ALogP 5.13, HBA 7, HBD 2, PSA 105.68, QED 0.27
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)CC(C)(C)C)CC4)c(C)c3)c2c1
InChIKey: WYWVXEDYXGGHGR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.7, ALogP 4.6, HBA 7, HBD 2, PSA 105.68, QED 0.39
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)C5CCCO5)CC4)c(C)c3)c2c1
InChIKey: LURGJPYZRSEIGY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 557.65, ALogP 3.34, HBA 8, HBD 2, PSA 114.91, QED 0.41
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2c1
InChIKey: RCKIDWKUGKLLRU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 614.65, ALogP 5.15, HBA 7, HBD 3, PSA 117.71, QED 0.24
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC5CCC5)c4)c(C)c3)c2c1
InChIKey: ZHZWYRTUDRRTNI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.63, ALogP 4.87, HBA 7, HBD 3, PSA 114.47, QED 0.26
Compound (SMILES): COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(Oc4cccc(C(=O)NC(C)(C)C)c4)c(C)c3)c2c1
InChIKey: LDTIBFBFKXJPSC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB2 in NH3T3 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 551.65, ALogP 5.12, HBA 7, HBD 3, PSA 114.47, QED 0.26