lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: DZKNASAQOCKUCJ-UZTOHYMASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.01, ALogP 6.06, HBA 3, HBD 1, PSA 69.96, QED 0.35
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WIEOLNLIGQGRPB-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 2.39, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JKBWANFFZISCDF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 3, HBA 4, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: JVWCWIHXINYHOA-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.98, ALogP 5.05, HBA 3, HBD 1, PSA 69.96, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: PDKSAGCXKILJKZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.63
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc(F)c2)CC1
InChIKey: UYMMFBYUNKTXCJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.49, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2F)CC1
InChIKey: LCBSTKBLCNOBLH-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.49, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: KHJXBDNTVMYJCM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 2.34, HBA 5, HBD 0, PSA 73.82, QED 0.61
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.43, ALogP 5.7, HBA 3, HBD 1, PSA 69.96, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)cc2F)CC1
InChIKey: CDGMQPAQBLUWTK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 2.14, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: BTFIIXHRGSCSDG-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 2.14, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc(F)c2F)CC1
InChIKey: RBBVFBSYKASBCJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 2.14, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cc(F)ccc2F)CC1
InChIKey: DKGKKZAFPTZKEH-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.48, ALogP 2.14, HBA 5, HBD 1, PSA 82.61, QED 0.65
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 453.01, ALogP 5.09, HBA 3, HBD 1, PSA 69.96, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2ncccc12)N1CCN(c2ccccc2F)CC1
InChIKey: VVGDALNRAPAUGX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.49, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccccc2F)CC1
InChIKey: UBAHSZDWGOAJEC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.49, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIKey: YCQKPUGSRZEJBB-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.5, ALogP 2.61, HBA 4, HBD 1, PSA 69.72, QED 0.68
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.99, ALogP 5.52, HBA 3, HBD 1, PSA 69.96, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VKEFIQLPYLIZTF-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.94, ALogP 2.52, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: ULMNKFMCEDGIDJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.97, ALogP 2.51, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: OMNHZRGFMOSWJY-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.4, ALogP 2.62, HBA 5, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(I)cc2)CC1
InChIKey: VQZFQACNLHTQFR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.4, ALogP 2.47, HBA 5, HBD 1, PSA 82.61, QED 0.51
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: JSAZOBXBXQYOOF-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.53, ALogP 2.17, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): O=C(COc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: VZNPOWLHRUQLBI-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 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 390.36, ALogP 2.74, HBA 8, HBD 1, PSA 125.07, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: NVMMDVVFIGUALN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.55, ALogP 2.17, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): O=C(CCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: OEILCULUUOZLAE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 3.3, HBA 7, HBD 1, PSA 115.84, QED 0.4
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1Cl
InChIKey: SMDQHIAPRXGYRK-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 = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 395.88, ALogP 4.2, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: UESPMKNXKWMHAW-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 2.17, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: QFEZVEGFXPTLAI-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 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.81, ALogP 2.95, HBA 8, HBD 1, PSA 115.84, QED 0.39
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: MLSICGLJLCOIEO-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 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.54, ALogP 2.06, HBA 6, HBD 1, PSA 99.68, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: KOWDMYRONSYFDJ-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 388.9, ALogP 5.36, HBA 2, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: ATAALHCGCBKUDG-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.51, ALogP 1.73, HBA 6, HBD 1, PSA 106.4, QED 0.65
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 wild type HIV1 reverse transcriptase by scintillation proximity assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 394.29, ALogP 4.01, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: IBEUGVCTZGDHHG-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.5, ALogP 2.88, HBA 5, HBD 1, PSA 82.61, QED 0.61
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 282.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 457.79, ALogP 6.66, HBA 2, HBD 1, PSA 52.89, QED 0.45
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(C2CC2)cc1Cl)Nc1ccccc1Cl
InChIKey: VSDLKKKMFXZPMP-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 420.33, ALogP 4.58, HBA 6, HBD 1, PSA 72.7, QED 0.59
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 K103N/Y181C mutant
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.37, ALogP 5, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: WBNNUMXWNRPPLJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.53, ALogP 1.87, HBA 6, HBD 1, PSA 91.84, QED 0.63
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 by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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 effect on intracellular calcium influx
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.5, ALogP 1.77, HBA 7, HBD 1, PSA 125.75, QED 0.44
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VWSMSXFOOAWQLI-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.52, ALogP 2.16, HBA 7, HBD 1, PSA 125.75, QED 0.42
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 K103N/Y181C mutant
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 457.79, ALogP 6.66, HBA 2, HBD 1, PSA 52.89, QED 0.45
Compound (SMILES): Nc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: NHBLCODOCSOUMO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.51, ALogP 1.44, HBA 6, HBD 2, PSA 108.63, QED 0.6
Compound (SMILES): C[C@H](NC(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: CCCNDEHNLCZMEM-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.93, ALogP 5.29, HBA 2, HBD 1, PSA 52.89, QED 0.58
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2)CC1
InChIKey: RDIPIYBFGYTNCX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.5, ALogP 1.86, HBA 5, HBD 1, PSA 82.61, QED 0.69
Compound (SMILES): O=C(CCNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccccc2)CC1
InChIKey: QUTUNUKDKIGTMT-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.53, ALogP 2.25, HBA 5, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: FAPOJQUKCIAMKC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 586.5, ALogP 6.13, HBA 8, HBD 2, PSA 119.23, QED 0.23
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2cccc3ccccc23)CC1
InChIKey: QZBNILKTCYTYGS-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 = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 460.56, ALogP 3.02, HBA 5, HBD 1, PSA 82.61, QED 0.5
Compound (SMILES): C[C@H](NC(=O)CCc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: OGJJCDJMZKPPPI-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
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 HIV1 reverse transcriptase K103N/Y181C mutant
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 570.5, ALogP 6.29, HBA 7, HBD 2, PSA 110, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(-n2nnnc2CCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: STHREUBMJUPOSJ-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 = 1777 nM (pChEMBL 5.75)
Descriptors: MW 568.46, ALogP 5.97, HBA 7, HBD 2, PSA 119.23, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: YBCFDQPVBKKDIX-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 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 543.45, ALogP 6.78, HBA 4, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): CN(C(=O)CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: BXGDOEJGEGMFER-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 557.47, ALogP 6.8, HBA 4, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: ATMWUKUVNOEJTC-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 571.5, ALogP 7.19, HBA 4, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): C=CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(OCC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: UXQSBYJXSFXASE-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 583.51, ALogP 7.36, HBA 4, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)CCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)C2CC2)c(Cl)c1
InChIKey: PQEZCNONMMDKGC-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 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 583.51, ALogP 7.34, HBA 4, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(N(CC(F)(F)F)C(=O)CCC(=O)Nc2ccc(-c3ccc(OCC(=O)O)cc3)cc2Cl)c(Cl)c1
InChIKey: XCCFJHCFVPDUFR-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 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 625.47, ALogP 7.74, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CCN(C(=O)CCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: SJDYZRQIYPURBN-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 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.5, ALogP 7.36, HBA 3, HBD 2, PSA 86.71, QED 0.29
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 545.72, ALogP 4.76, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: QICBVNVCIQTAGV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.51, ALogP 2.47, HBA 4, HBD 1, PSA 69.72, QED 0.7
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.72, ALogP 3.55, HBA 6, HBD 4, PSA 133.99, QED 0.21
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ncccn2)CC1
InChIKey: VVRLXSOOICFMLP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.48, ALogP 0.65, HBA 7, HBD 1, PSA 108.39, QED 0.66
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2cccc3ccccc23)CC1
InChIKey: KUPKCQVUVVZTIY-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.57, ALogP 3.62, HBA 4, HBD 1, PSA 69.72, QED 0.49
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 inhibition of BzATP-induced calcium influx
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 424.53, ALogP 1.86, HBA 5, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: VMQHRDPFWARLRW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 438.55, ALogP 2.2, HBA 5, HBD 0, PSA 73.82, QED 0.59
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.71, ALogP 4.32, HBA 6, HBD 3, PSA 114.69, QED 0.26
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCCN(Cc2ccccc2)CC1
InChIKey: ZBWWFYSISOZAKY-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.55, ALogP 2.25, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CCN(C(=O)OCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: IXDZEGQXUKHHES-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 557.47, ALogP 7.19, HBA 4, HBD 2, PSA 95.94, QED 0.31
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: IJYMPFJFKPRPSQ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 2.46, HBA 4, HBD 1, PSA 69.72, QED 0.66
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 570.73, ALogP 4.52, HBA 6, HBD 3, PSA 114.69, QED 0.23
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(CCc2ccccc2)CC1
InChIKey: RIFIGYHDVBCEIK-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.55, ALogP 1.9, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(CCc2ccccc2)CC1
InChIKey: DRSNVEHHPZZUQD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 2.51, HBA 4, HBD 1, PSA 69.72, QED 0.62
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 514.63, ALogP 3.2, HBA 6, HBD 4, PSA 123.48, QED 0.28
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(CCCc2ccccc2)CC1
InChIKey: UVYJDXYASYNOKN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.58, ALogP 2.29, HBA 5, HBD 1, PSA 82.61, QED 0.57
Compound (SMILES): CCN(C(=O)NCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: NIYZWBLYSXXBCE-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 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 556.49, ALogP 6.76, HBA 3, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): CCN(C(=O)SCC(=O)Nc1ccc(-c2ccc(CC(=O)O)cc2)cc1Cl)c1ccc(C(C)(C)C)cc1Cl
InChIKey: FXCDWUSBVFLBGO-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.54, ALogP 7.9, HBA 4, HBD 2, PSA 86.71, QED 0.29
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 1 nM (pChEMBL 9)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 149.15, ALogP 1.93, HBA 2, HBD 0, PSA 43.14, QED 0.48
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Cl)c1
InChIKey: GXQRAWTWDNHGBS-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 183.59, ALogP 2.59, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(Cl)cc1
InChIKey: GLJATYFHELDGEA-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 183.59, ALogP 2.59, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(F)cc1
InChIKey: VRFSQVFSQAYHRU-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 167.14, ALogP 2.07, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): Nc1nc2ccnc(-c3cc(Br)c(Br)[nH]3)c2[nH]1
InChIKey: QAKGJAQGTQLMFN-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
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 = 1050 nM (pChEMBL 5.980000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 60.3 nM (pChEMBL 7.21999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 371.4, ALogP 1.74, HBA 3, HBD 2, PSA 75.43, QED 0.79