lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(-c2ccccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
InChIKey: XFUKFDJFEAQRRG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by Kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 406.47, ALogP 3.04, HBA 6, HBD 3, PSA 110.16, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncc[nH]1
InChIKey: NWRWDHNONGEXRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 270.34, ALogP 2.65, HBA 3, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccncc2N2CCCCC2)cs1
InChIKey: HGGDKROMZVBKPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 345.43, ALogP 2.74, HBA 6, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnccc2N2CCCCC2)cs1
InChIKey: MEEVFCYRSMGEPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.43, ALogP 2.74, HBA 6, HBD 2, PSA 87.22, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cncnc2N2CCCCC2)cs1
InChIKey: MXXFUFZWJWCBPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 346.42, ALogP 2.13, HBA 7, HBD 2, PSA 100.11, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnc(N)nc2N2CCCCC2)cs1
InChIKey: QMAUIDNRKFKVLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 361.43, ALogP 1.72, HBA 8, HBD 3, PSA 126.13, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2cnc(N)cc2N2CCCCC2)cs1
InChIKey: AFFOABSVCODFGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.44, ALogP 2.32, HBA 7, HBD 3, PSA 113.24, QED 0.77
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCCCC1
InChIKey: UGOKMGYEFGBJST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.35, ALogP 1.7, HBA 6, HBD 2, PSA 97.03, QED 0.89
Compound (SMILES): Nc1nccnc1C(=O)Nc1cnccc1N1CCNCC1
InChIKey: RFSBAWKLQHFSAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 299.34, ALogP 0.12, HBA 7, HBD 3, PSA 109.06, QED 0.74
Compound (SMILES): NCC(=O)N1CCN(c2ccncc2NC(=O)c2nccnc2N)CC1
InChIKey: PKIUWBSGVDRYIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.39, ALogP -0.69, HBA 8, HBD 3, PSA 143.36, QED 0.65
Compound (SMILES): NCCC(=O)N1CCN(c2ccncc2NC(=O)c2nccnc2N)CC1
InChIKey: RXDFGEFKYADZNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.42, ALogP -0.3, HBA 8, HBD 3, PSA 143.36, QED 0.65
Compound (SMILES): NCC1CCCN(c2ccncc2NC(=O)c2nccnc2N)C1
InChIKey: DBFVYHGYASQAJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.39, ALogP 0.88, HBA 7, HBD 3, PSA 123.05, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCCCC2)cs1
InChIKey: XPDNPGNUQDMFOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.44, ALogP 3.34, HBA 5, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cscn1
InChIKey: XPNBGSHOJNOMGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 287.39, ALogP 3.39, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: MDGJOWGDDYFJQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.36, ALogP 2.3, HBA 5, HBD 2, PSA 84.14, QED 0.91
Compound (SMILES): Nc1cccnc1C(=O)Nc1ccccc1N1CCCCC1
InChIKey: JCMQIUWGKBKFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 296.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.25, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ncccc1O
InChIKey: UYJIMPVIEJBDQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 297.36, ALogP 3.03, HBA 4, HBD 2, PSA 65.46, QED 0.91
Compound (SMILES): Nc1cccc(C(=O)Nc2ccccc2N2CCCCC2)n1
InChIKey: BTQRRBWVDQCYKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 296.37, ALogP 2.91, HBA 4, HBD 2, PSA 71.25, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: NXGRAQOSEQTSEW-RTUHYFNTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 1682.95
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: QHCLAYATIWWFON-UTAWMEMYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1717.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: YGHCTTWHYTWQMA-AWOHZGQWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 1732.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: QHMPJWSCJSFIGA-AWOHZGQWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1732.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PMQFRNNOWSPUFK-CGUXOSPWSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1708.98
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2ccc(-c3ccc4c(c3)CNC4=O)cc2[nH]1
InChIKey: QSJQKEAAANSWDW-CAOOACKPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.43, ALogP 2.42, HBA 3, HBD 4, PSA 86.02, QED 0.41
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)CNC4=O)ccc2[nH]1
InChIKey: VMSBXFDGYSTYEM-CAOOACKPSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.43, ALogP 2.42, HBA 3, HBD 4, PSA 86.02, QED 0.41
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2ccc(-c3ccc4c(c3)CCNC4=O)cc2[nH]1
InChIKey: BOWXFLJUESYCLU-VCHYOVAHSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.45, ALogP 2.47, HBA 3, HBD 4, PSA 86.02, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2cc(-c3ccc4c(c3)CCNC4=O)ccc2[nH]1
InChIKey: ALNODGVJMXRJSZ-VCHYOVAHSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 388.45, ALogP 2.47, HBA 3, HBD 4, PSA 86.02, QED 0.4
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)s1
InChIKey: JXFUPWPWSXMEHQ-NBVRZTHBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 456.59, ALogP 2.21, HBA 6, HBD 3, PSA 82.7, QED 0.34
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCO)cc2)s1
InChIKey: UZDDTDCASKDCIY-UKTHLTGXSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.46, ALogP 1.48, HBA 5, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCCCO)cc2)s1
InChIKey: FCHMSIBYLQLJMI-GXDHUFHOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 387.49, ALogP 1.87, HBA 5, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): CC(O)CNC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: QUXCXOLFRDIEDH-RIYZIHGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.49, ALogP 1.87, HBA 5, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(=O)NCC(O)CO)cc2)s1
InChIKey: ZRGZTQYMBGILLZ-VGOFMYFVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 403.49, ALogP 0.84, HBA 6, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CNC3=O)s1
InChIKey: FKKHSRCBLXGBQH-WUXMJOGZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 341.42, ALogP 2, HBA 4, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: JFMISICGCNHPMU-NTUHNPAUSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.44, ALogP 2.35, HBA 4, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: YECJXIQSIVVMSS-RIYZIHGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.47, ALogP 2.74, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): CCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: FCBNVQPCZZJZDP-OQLLNIDSSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.5, ALogP 3.13, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CCCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: QCGLQBMYLHOTHP-MHWRWJLKSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 397.52, ALogP 3.52, HBA 4, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CC(C)N1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: DYZUYLGBFGXZJT-OVCLIPMQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.5, ALogP 3.12, HBA 4, HBD 2, PSA 61.44, QED 0.63
Compound (SMILES): CC(=O)OCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: HAVXAOUAJZQMMP-CXUHLZMHSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.51, ALogP 2.28, HBA 6, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CCO)C3=O)s1
InChIKey: UKVLKQYDDIWZSD-RIYZIHGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.47, ALogP 1.71, HBA 5, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CCCO)C3=O)s1
InChIKey: FAHSYOLAZVYRKH-OQLLNIDSSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.5, ALogP 2.1, HBA 5, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CC(O)CO)C3=O)s1
InChIKey: KARLBBDKXBQKDM-GIDUJCDVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 415.5, ALogP 1.07, HBA 6, HBD 4, PSA 101.9, QED 0.43
Compound (SMILES): CC(=O)N1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: QUMCWGHCWVBUQA-VGOFMYFVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.45, ALogP 2.26, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CCOC(=O)N1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: PVHSBYVFVRQXQK-RIYZIHGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.48, ALogP 2.87, HBA 6, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): N#Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1
InChIKey: LFRRAAMZUGXSHU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): c1cncc(-c2nnn(-c3cccnc3)n2)c1
InChIKey: FIDGKVACICOZRZ-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 224.23, ALogP 1.12, HBA 6, HBD 0, PSA 69.38, QED 0.65
Compound (SMILES): N#Cc1cccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: HGFXDSQLRSWUBO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Positive allosteric modulation of alpha4beta2 nACHR (unknown origin)
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 248.25, ALogP 2.67, HBA 5, HBD 0, PSA 75.6, QED 0.7
Compound (SMILES): Fc1ccc(-c2nc(-c3cccnc3)no2)cc1F
InChIKey: MIVVBIWTQKGANC-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 259.22, ALogP 3.08, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccnc3)no2)c1
InChIKey: PMUYBTQNMMMWIU-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): CN(C)CCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O
InChIKey: GVSPPHLDEBXYQU-GZTJUZNOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.57, ALogP 2.67, HBA 5, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)CN(CCCN2CCCCC2)C3=O)s1
InChIKey: MSXSYWCHZDISNK-XSFVSMFZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 466.63, ALogP 3.59, HBA 5, HBD 2, PSA 64.68, QED 0.5
Compound (SMILES): CN1CCN(CCCN2Cc3cc(-c4ccc(/C=C5/NC(=S)NC5=O)s4)ccc3C2=O)CC1
InChIKey: ZDAYCZZUPJPGIU-XSFVSMFZSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.65, ALogP 2.35, HBA 6, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2)s1
InChIKey: UWXHJYLAAUSPMJ-DHZHZOJOSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 286.38, ALogP 2.76, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccccc2Cl)s1
InChIKey: KUECPSMGGWADJQ-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 320.83, ALogP 3.41, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(Cl)c2)s1
InChIKey: GTLCXHFSKUDRSH-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.83, ALogP 3.41, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: FGYGINSHEHIJNK-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.83, ALogP 3.41, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(F)c2)s1
InChIKey: RSRRPKZUFPEGEY-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 304.37, ALogP 2.9, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(F)cc2)s1
InChIKey: CMTPQVAKGCSRMY-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.37, ALogP 2.9, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(F)c(F)c2)s1
InChIKey: PDIBNRZVLUECNJ-IZZDOVSWSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 322.36, ALogP 3.04, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)s1
InChIKey: SPELMFVAZTUIRN-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 354.38, ALogP 3.78, HBA 3, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIKey: JFAMOYANMQYOTH-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 354.38, ALogP 3.78, HBA 3, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): N#Cc1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1
InChIKey: KXYGPGRNZVXKSD-KPKJPENVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 311.39, ALogP 2.63, HBA 4, HBD 2, PSA 64.92, QED 0.66
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(O)cc2)s1
InChIKey: ZAVXPAHLIMDCCL-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 302.38, ALogP 2.47, HBA 4, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: MIWWIWKCEXSCJY-IZZDOVSWSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 388.82, ALogP 4.43, HBA 3, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc(Br)cc2)s1
InChIKey: DDERLRYSNWDQIC-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.28, ALogP 3.52, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CSc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: OTBQUMUXECMUHW-XYOKQWHBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 332.48, ALogP 3.48, HBA 4, HBD 2, PSA 41.13, QED 0.51
Compound (SMILES): CC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: WFUGZULNRVPTCB-MDWZMJQESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 328.42, ALogP 2.96, HBA 4, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): CC(=O)OCc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: FKQIOJOOSXUJCH-RIYZIHGNSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 2.82, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: FZGIQQOPLUIPRC-XYOKQWHBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 344.42, ALogP 2.55, HBA 5, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): NC(=O)c1cccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)c1
InChIKey: CZUZTXUCIYGWGO-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.41, ALogP 1.86, HBA 4, HBD 3, PSA 84.22, QED 0.59
Compound (SMILES): NC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: WNJIAXGDQGGAGP-YRNVUSSQSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 329.41, ALogP 1.86, HBA 4, HBD 3, PSA 84.22, QED 0.59
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1C
InChIKey: MVSUHYHBUYKWJE-MDWZMJQESA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 358.44, ALogP 2.86, HBA 5, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: LSAATOAIMHPTGE-XYOKQWHBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 364.47, ALogP 2.16, HBA 5, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cc1
InChIKey: SLYQFCKASSQNQF-XYOKQWHBSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin)-mediated lysis of human [51Cr]-labelled Jurkat cells assessed as release of [51Cr] preincubated for 30 mins followed by addition of cells measured after 4 hrs by gamma counting analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.49, ALogP 2.13, HBA 5, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: RXGVOKRXYLZGLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: QCXBFZVBKFNEIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: WGGRREOWNDLXAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: NEPYYEBUNUJHAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 608.09, ALogP 4.44, HBA 7, HBD 5, PSA 154.24, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: JWZXMNMNQPNTAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 607.1, ALogP 4.61, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2cccc(C(F)(F)F)c2)cc1Cl
InChIKey: BIQKNYCTHPYAOM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 601.08, ALogP 3.78, HBA 9, HBD 4, PSA 167.99, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: BHMMAACOSZZPLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: MIOOFSONBIXJOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: CSBVUXAGUJLEQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2387 nM (pChEMBL 5.619999885559082)
Descriptors: MW 593.07, ALogP 4.93, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: BXHCUURNFNRPCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1568 nM (pChEMBL 5.800000190734863)
Descriptors: MW 608.09, ALogP 4.44, HBA 7, HBD 5, PSA 154.24, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: IRKHSVUCBDBFTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1347 nM (pChEMBL 5.869999885559082)
Descriptors: MW 607.1, ALogP 4.61, HBA 6, HBD 4, PSA 142.21, QED 0.17
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: AGOABRSQZRUIGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 601.08, ALogP 3.78, HBA 9, HBD 4, PSA 167.99, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: ODQUEOATUYWCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: DKOLGDQJSMNOIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4329 nM (pChEMBL 5.360000133514404)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: SRGKCIITCQMQIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4451 nM (pChEMBL 5.349999904632568)
Descriptors: MW 575.14, ALogP 5.07, HBA 6, HBD 4, PSA 142.21, QED 0.14
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: XQTXBPVEHHMGNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 590.15, ALogP 4.57, HBA 7, HBD 5, PSA 154.24, QED 0.09
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl
InChIKey: YUCOUDJYURWQGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 cytosolic isoform after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3781 nM (pChEMBL 5.420000076293945)
Descriptors: MW 589.16, ALogP 4.74, HBA 6, HBD 4, PSA 142.21, QED 0.13
Compound (SMILES): c1cncc(-c2noc(-c3cccnc3)n2)c1
InChIKey: HUMIHJABBRXLCB-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 224.22, ALogP 2.19, HBA 5, HBD 0, PSA 64.7, QED 0.67
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3cccnc3)n2)c1
InChIKey: SJRUSJLXOJFEAS-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha4/beta2/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30532
Assay: Positive allosteric modulation of human alpha4beta2alpha5 nACHR expressed in HEK-tsA201 cells assessed as potentiation of nicotine-induced current preincubated for 15 mins followed by nicotine-treatment by fluorometric analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): CN1CCc2c(c3cccc4c3n2-c2ccccc2CC4)C1
InChIKey: DVSMVUMYJDOPJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from serotonin transporter (unknown origin)
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.39, ALogP 3.72, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): CN1CCc2c(c3cccc4c3n2Cc2ccccc2C4)C1
InChIKey: RQBRUGMHSQYCNU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Nisoxetine from norepinephrine transporter (unknown origin)
Measurement: Ki = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 288.39, ALogP 3.58, HBA 2, HBD 0, PSA 8.17, QED 0.48
Compound (SMILES): CN1CCc2c(c3cccc4c3n2CCc2ccccc2-4)C1
InChIKey: XKGPHJMKJBEURD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 3.85, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NSDOLJZXPOIJLJ-LJAQVGFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.65, ALogP 4.25, HBA 4, HBD 2, PSA 69.8, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LJWJIAGUUHPNOE-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 409.57, ALogP 3.05, HBA 4, HBD 2, PSA 69.8, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-JXSPYEIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C\Cc2ccccc2)CC1
InChIKey: IIWYJZIIZNWOMN-POUSAUBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cells assessed as stimulation of [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.56, ALogP 2.82, HBA 4, HBD 2, PSA 69.8, QED 0.69