lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(N3CCNCC3)cc2)ncc1C(F)(F)F
InChIKey: QSCQLHKHLCTFFF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.46, ALogP 4.14, HBA 6, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): NC(=O)c1ccccc1Nc1cc(Oc2ccc(-c3cccnc3)cc2)ncc1C(F)(F)F
InChIKey: STRBDWNAMGZLQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.42, ALogP 5.8, HBA 5, HBD 2, PSA 90.13, QED 0.39
Compound (SMILES): COc1ccc(Oc2cc(Nc3cccc(Cl)c3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: BAZVBENMFYJAQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.81, ALogP 5.4, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): COc1ccc(Oc2cc(Nc3cccc(OC)c3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: OHQKKBIYGPOIJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 433.39, ALogP 4.75, HBA 6, HBD 2, PSA 95.7, QED 0.56
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccc(F)cc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: PNWZXNYVZYYYBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.35, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.55
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccc(Cl)cc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: LGXVWUOKYGJIHS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.81, ALogP 5.4, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): COc1ccc(Oc2cc(Nc3cc(F)ccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: LRYJDPKREAPZHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 421.35, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.55
Compound (SMILES): COc1ccc(Oc2cc(Nc3cc(Cl)ccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: UNYBVPZZEAKQRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.81, ALogP 5.4, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): COc1ccc(Oc2cc(Nc3cc(OC)ccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: VLAOHGRMNLKXML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.39, ALogP 4.75, HBA 6, HBD 2, PSA 95.7, QED 0.56
Compound (SMILES): COc1ccc(Oc2cc(Nc3c(F)cccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: NAOPVTWAXICEKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.35, ALogP 4.88, HBA 5, HBD 2, PSA 86.47, QED 0.55
Compound (SMILES): COc1ccc(Oc2cc(Nc3c(Cl)cccc3C(N)=O)c(C(F)(F)F)cn2)cc1
InChIKey: IREYXIHHOFTWLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.81, ALogP 5.4, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): COc1ccc(Oc2cc(N(C)c3ccccc3C(N)=O)c(Cl)cn2)cc1
InChIKey: UBTKDTIAZJHTPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 383.84, ALogP 4.4, HBA 5, HBD 1, PSA 77.68, QED 0.68
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(Oc2ccc(OC)cc2)ncc1Cl
InChIKey: PBOODVLUBNPLLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.84, ALogP 4.64, HBA 5, HBD 2, PSA 72.48, QED 0.65
Compound (SMILES): COc1ccc(Oc2cc(Nc3ccccc3-c3nc[nH]n3)c(Cl)cn2)cc1
InChIKey: VHYFUPDFEUQXIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.83, ALogP 5.06, HBA 6, HBD 2, PSA 84.95, QED 0.48
Compound (SMILES): COc1ccc(Oc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cc1
InChIKey: DEPFXQSAHGKYPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated-ATF2 as substrate by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 370.8, ALogP 3.77, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: LIDOPKHSVQTSJY-VMEIHUARSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of human recombinant N-terminal His6-Smt3-fusion-tagged Usp9x catalytic domain expressed in Escherichia coli using Ub-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 384.28, ALogP 4.41, HBA 3, HBD 1, PSA 65.78, QED 0.46
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey: VFUAJMPDXIRPKO-LQELWAHVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK-Blue IL-6 cells assessed as secreted embryonic alkaline phosphatase reporter gene expression measured after 20 hrs by microplate reader
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.22, ALogP 3.63, HBA 3, HBD 1, PSA 65.78, QED 0.52
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: OEFFTIMBYVFOPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.39, ALogP 2.92, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): COc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: OSBMHRHGAFUBCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 358.41, ALogP 2.93, HBA 5, HBD 0, PSA 34.17, QED 0.84
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O
InChIKey: MFNPKKFGRAJHQS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.39, ALogP 1.25, HBA 6, HBD 2, PSA 124.47, QED 0.85
Compound (SMILES): CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O
InChIKey: SLPXAQFTHUFTML-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 405.38, ALogP 2.4, HBA 5, HBD 2, PSA 100.68, QED 0.82
Compound (SMILES): Cc1cnc(C(=O)Nc2cccc(C3(C)N=C(N)CN(C)C3=O)c2)cn1
InChIKey: KCOOVJJAMOPFEY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 7079 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.4, ALogP 1.08, HBA 6, HBD 2, PSA 113.57, QED 0.86
Compound (SMILES): CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O
InChIKey: ARWLTZWIOYRTKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 371.83, ALogP 2.03, HBA 5, HBD 2, PSA 100.68, QED 0.86
Compound (SMILES): CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O
InChIKey: IBPGEEKFYIPLRV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using fluorescent Mca-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dnp)-OH peptide as substrate after 1 hr by spectroflurorimeter analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.82, ALogP 2.17, HBA 5, HBD 2, PSA 100.68, QED 0.84
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: UQGNNBDWLMDMGF-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 525.6, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccccc3F)c2N2C[C@@H](C(C)C)N=C12
InChIKey: PAYQFHXEDAQZQO-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 507.61, ALogP 6.08, HBA 5, HBD 0, PSA 53.73, QED 0.32
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cccc(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: NYNQTQYAQWZRIE-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 507.61, ALogP 6.08, HBA 5, HBD 0, PSA 53.73, QED 0.32
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)cc3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: HZDYFHOAGWIPIL-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 507.61, ALogP 6.08, HBA 5, HBD 0, PSA 53.73, QED 0.32
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cccc(F)c3F)c2N2C[C@@H](C(C)C)N=C12
InChIKey: AWTQJCCHOUIWNA-VWLOTQADSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 525.6, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
InChIKey: RNVCPNZCPADZBY-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 525.6, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cc(F)ccc3F)c2N2C[C@@H](C(C)C)N=C12
InChIKey: UDXPHOATDITPJA-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 525.6, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cc(F)cc(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIKey: YQQGHCAUYGVIJJ-SANMLTNESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 525.6, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: PCZMXCGDABFVFX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.58, ALogP 5.97, HBA 5, HBD 0, PSA 53.73, QED 0.33
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CC3(CCCCC3)N=C12
InChIKey: VUUBRRYURVLMBZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 551.64, ALogP 6.9, HBA 5, HBD 0, PSA 53.73, QED 0.27
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)c(F)c3)c2N2CCC(C)(C)N=C12
InChIKey: MORJRWNJEYWBLD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 525.6, ALogP 6.36, HBA 5, HBD 0, PSA 53.73, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)cc3)c2N2CC(C)(C)N=C12
InChIKey: VNBLCUVWGRZKQC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 493.59, ALogP 5.83, HBA 5, HBD 0, PSA 53.73, QED 0.35
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3ccc(F)cc3F)c2N2CC(C)(C)N=C12
InChIKey: PGPJDKRNKQKAGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 511.58, ALogP 5.97, HBA 5, HBD 0, PSA 53.73, QED 0.33
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)cc3)n(Cc3cc(F)cc(F)c3)c2N2CC(C)(C)N=C12
InChIKey: IPELKDDKACMFIR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 511.58, ALogP 5.97, HBA 5, HBD 0, PSA 53.73, QED 0.33
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: QCSJAJJSOKTXDE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.56, ALogP 5.37, HBA 6, HBD 0, PSA 66.62, QED 0.36
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4F)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: LDNYEXSIGQVIBH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.55, ALogP 5.51, HBA 6, HBD 0, PSA 66.62, QED 0.34
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccccc4OC)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: OGRQQJOARNZDSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 542.59, ALogP 5.38, HBA 7, HBD 0, PSA 75.85, QED 0.33
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4cccc(C)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: VFVDNIRWXKHCFH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 526.59, ALogP 5.68, HBA 6, HBD 0, PSA 66.62, QED 0.34
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4cccc(C(F)(F)F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: GUJSCKCNVBNUNW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 580.56, ALogP 6.39, HBA 6, HBD 0, PSA 66.62, QED 0.26
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4cccc(F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: KLCTZTASUPVJPJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.55, ALogP 5.51, HBA 6, HBD 0, PSA 66.62, QED 0.34
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4cccc(OC(F)(F)F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: RHMCXKYJUJKZCH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 596.56, ALogP 6.27, HBA 7, HBD 0, PSA 75.85, QED 0.25
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccc(C)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: RJOJUEHYXXXIBL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 526.59, ALogP 5.68, HBA 6, HBD 0, PSA 66.62, QED 0.34
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccc(C(F)(F)F)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: CSTGQBBCQFHARV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 580.56, ALogP 6.39, HBA 6, HBD 0, PSA 66.62, QED 0.26
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: KTOCHSOWBJJIDK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.55, ALogP 5.51, HBA 6, HBD 0, PSA 66.62, QED 0.34
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccc(OC)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: AGHPXMRLLWNZHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.59, ALogP 5.38, HBA 7, HBD 0, PSA 75.85, QED 0.33
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: YDCDDQKFJZTGQU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 1944 nM (pChEMBL 5.710000038146973)
Descriptors: MW 596.56, ALogP 6.27, HBA 7, HBD 0, PSA 75.85, QED 0.25
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4F)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: XSXSPUOIHUDWCY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 548.54, ALogP 5.65, HBA 6, HBD 0, PSA 66.62, QED 0.3
Compound (SMILES): CCN1C(=O)c2nc(-c3ccc(-c4cc(F)cc(F)c4)nc3)n(Cc3ccc(F)c(F)c3)c2N2CC(C)(C)N=C12
InChIKey: PIHHVDPBVNGKFC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta production treated 30 mins before LPS challenge measured after 3 hrs by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 548.54, ALogP 5.65, HBA 6, HBD 0, PSA 66.62, QED 0.3
Compound (SMILES): Oc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIKey: SXICCGPFVRVNMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.39, ALogP 2.62, HBA 5, HBD 1, PSA 45.17, QED 0.93
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1
InChIKey: NAIGOHVHPOGNLZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 329.37, ALogP 2.31, HBA 5, HBD 0, PSA 37.83, QED 0.81
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br
InChIKey: VGWPPOZAIBGCIA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.73, ALogP 2.63, HBA 4, HBD 3, PSA 104.11, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Cl
InChIKey: QNIYISINHXWSSW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.28, ALogP 2.52, HBA 4, HBD 3, PSA 104.11, QED 0.69
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1C#N
InChIKey: HEUQZADPPVCSIE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.84, ALogP 1.74, HBA 5, HBD 3, PSA 127.9, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)[nH]1
InChIKey: SJUVDTGGQJYTJG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.83, ALogP 1.87, HBA 4, HBD 3, PSA 104.11, QED 0.72
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)c(Cl)c1Cl
InChIKey: DDZQOAWVENUEIU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.72, ALogP 3.18, HBA 4, HBD 3, PSA 104.11, QED 0.65
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl
InChIKey: DCZRFEDKJFMNBE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.71, ALogP 3.78, HBA 4, HBD 3, PSA 98.32, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c1Cl
InChIKey: DCKPCHMCUFLQER-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.29, ALogP 3.18, HBA 5, HBD 3, PSA 98.32, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2)c(Cl)c1Cl
InChIKey: HTNKDZWIWRHOKT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.29, ALogP 3.18, HBA 5, HBD 3, PSA 98.32, QED 0.73
Compound (SMILES): CONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1
InChIKey: NWUZSGXKAFYGPZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.33, ALogP 2.78, HBA 6, HBD 3, PSA 99.35, QED 0.63
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCN(c3nnco3)CC2)c(Cl)c1Cl
InChIKey: PHYZMOOYLSISJA-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.2, ALogP 2.41, HBA 5, HBD 2, PSA 87.05, QED 0.89
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]2F)c(Cl)c1Cl
InChIKey: BGDGHNSKANYMHF-SFYZADRCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 421.28, ALogP 3.13, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]2F)c(Cl)c1Cl
InChIKey: BGDGHNSKANYMHF-HTQZYQBOSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.28, ALogP 3.13, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIKey: BGDGHNSKANYMHF-JGVFFNPUSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B hybrid tetramer enzyme reconstituted from Escherichia coli GyrA by ammonium molybdate/malachite green phosphate assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.28, ALogP 3.13, HBA 5, HBD 3, PSA 98.32, QED 0.7
Compound (SMILES): Cc1cc2cc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: MZBBGGHIUUATCY-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.5, ALogP 1.63, HBA 5, HBD 1, PSA 99.93, QED 0.79
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc(Br)cc2)C1=O)N1CCCC1
InChIKey: BJLQOMYICWNUJR-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.35, ALogP 1.34, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1=O)N1CCCC1
InChIKey: IMNPJKHUTVIVFU-NSHDSACASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 405.93, ALogP 1.29, HBA 5, HBD 1, PSA 86.79, QED 0.8
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O)N1CCCC1
InChIKey: GQZHRXJUCFEBCC-OIOXUXFSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.97, ALogP 1.91, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/S(=O)(=O)N[C@H]2CCCN(CC(=O)N3CCCC3)C2=O)s1
InChIKey: XKWRBJAHJPBWNX-RCLKMUNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 411.55, ALogP 1.56, HBA 5, HBD 1, PSA 86.79, QED 0.77
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccccc3s2)C1=O)N1CCCC1
InChIKey: SUXYCTRGOQXSNG-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 2794 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.54, ALogP 1.79, HBA 5, HBD 1, PSA 86.79, QED 0.8
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)C1=O)N1CCCC1
InChIKey: UCZSLWSRGYJOND-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.99, ALogP 2.45, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O)N1CCCC1
InChIKey: JNIYKCLZQFYAID-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.99, ALogP 2.45, HBA 5, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): Cc1ccc2sc(S(=O)(=O)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)cc2c1
InChIKey: KYXOUQUPDZTCFJ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1948 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.57, ALogP 2.1, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C1=O)N1CCCC1
InChIKey: JSWACRYWDFQDIR-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 415.52, ALogP 1.73, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3c(Cl)cccc3c2)C1=O)N1CCCC1
InChIKey: ZQOSMPAZCHBHJM-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.96, ALogP 2.38, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3ccc(Cl)cc3c2)C1=O)N1CCCC1
InChIKey: CEHKIQYRLRDEJC-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 449.96, ALogP 2.38, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCCC1
InChIKey: AMUBLNMPUKQVFI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.96, ALogP 2.38, HBA 4, HBD 1, PSA 86.79, QED 0.76
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Br)ccc3c2)C1=O)N1CCCC1
InChIKey: FUENGAMKVWQYQV-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.41, ALogP 2.49, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2nc3ccc(Cl)cc3[nH]2)C1=O)N1CCCC1
InChIKey: WUESRISJSXUOKK-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 439.93, ALogP 1.11, HBA 5, HBD 2, PSA 115.47, QED 0.72
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O)N1CCCC1
InChIKey: HGYNRTXIEPNGGS-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.06, ALogP 3.02, HBA 6, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3ccc(Cl)nc3s2)C1=O)N1CCCC1
InChIKey: RPCVORVROHQXIR-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.98, ALogP 1.84, HBA 6, HBD 1, PSA 99.68, QED 0.69
Compound (SMILES): CC1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: BERKDNHLOJHVOM-MBABXSBOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.99, ALogP 2.77, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCCN1CC(=O)N1CCCC1c1cccnc1
InChIKey: GEQMCWUFSSQHDC-UXMRNZNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.05, ALogP 3.52, HBA 5, HBD 1, PSA 99.68, QED 0.53
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCC(c2cccnc2)C1
InChIKey: ZDKMPOBKBRWNBR-FHZUCYEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 527.05, ALogP 3.17, HBA 5, HBD 1, PSA 99.68, QED 0.53
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCSC1
InChIKey: ZUNXCVVMGRVVCM-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 468, ALogP 2.3, HBA 5, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCCCC1
InChIKey: AYISCDCLBMTCLP-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.99, ALogP 2.78, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CCOCC1
InChIKey: LZUUBMAKUQQJKU-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 465.96, ALogP 1.62, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1
InChIKey: CQOWSVYMXAKODA-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1957 nM (pChEMBL 5.710000038146973)
Descriptors: MW 479, ALogP 1.54, HBA 5, HBD 1, PSA 90.03, QED 0.7
Compound (SMILES): NCC1CCCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIKey: SHXDPZNFPDZZSN-MRNPHLECSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.03, ALogP 1.96, HBA 5, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): NCC1CCN(C(=O)CN2CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1
InChIKey: XEVJUYQJBMACDS-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 493.03, ALogP 1.96, HBA 5, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1CC2CNCC(C2)C1
InChIKey: ZWMVRCXCJUPMHM-XWTGJVNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.04, ALogP 1.83, HBA 5, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): O=C(CN1CCC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: FLGSVBQCPOVGER-VNZMSGEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.08, ALogP 2.57, HBA 6, HBD 1, PSA 108.79, QED 0.51
Compound (SMILES): CC(=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2
InChIKey: UWIZWPSBMKSPLR-MORLXBONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.08, ALogP 2.09, HBA 5, HBD 1, PSA 107.1, QED 0.62
Compound (SMILES): NC(=O)N1CC2CC(C1)CN(C(=O)CN1CCC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C1=O)C2
InChIKey: GGYBEPXKHZMBBU-XWTGJVNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using phenyl-Ile-Glu-Gly-Arg-pNA as substrate preincubated for 3 mins prior to substrate addition by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.07, ALogP 1.62, HBA 5, HBD 2, PSA 133.12, QED 0.59
Compound (SMILES): N#C/C=C/c1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: LXPGWIGXHHBGJC-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated for 1 hr followed by substrate addition measured after 30 mins by pico-green reagent based fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.27, ALogP 4.25, HBA 6, HBD 1, PSA 97.11, QED 0.55
Compound (SMILES): N#C/C=C/c1cc(F)cc(Oc2ccc(F)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: USRHSVZSPKDGMT-OWOJBTEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 411.36, ALogP 3.22, HBA 6, HBD 1, PSA 97.11, QED 0.6
Compound (SMILES): CCC[C@@H]1NCCOc2ccccc2/C=C/CNC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(C)C1=O
InChIKey: RWYUFLWFQCYBIM-QFTSRTAKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.62, ALogP 2.15, HBA 5, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1.Cl.O
InChIKey: ZWIXEQBDJMFCMN-DHHNQDMHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I-His9]-ghrelin from human GRLN receptor by radioligand binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.66, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.56