lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(=O)O)sc2c(C3CC3)csc12
InChIKey: QQIFSDPSOLEYPN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 52400 nM (pChEMBL 4.28000020980835)
Descriptors: MW 238.33, ALogP 3.85, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): Cc1c(C(=O)O)sc2c(-c3cccnc3)csc12
InChIKey: RROOTAXVHNZLAY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 275.35, ALogP 4.03, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)sc2c(-c3ccsc3)csc12
InChIKey: ZNKZRVBUGFAHCG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 280.39, ALogP 4.7, HBA 4, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)sc2c(-c3cn[nH]c3)csc12
InChIKey: MDJAUISDURHTDB-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 264.33, ALogP 3.36, HBA 4, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): Cc1c(C(=O)O)[nH]c2c(-c3cccnc3)csc12
InChIKey: ZESRMEYJKLCOJM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 258.3, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): Cc1c(C(=O)O)n(C)c2c(Br)csc12
InChIKey: DYAZHSFEBDLHMN-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation after 5 hrs by Tango assay
Measurement: EC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 274.14, ALogP 3.01, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): CCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O
InChIKey: MHKIYMMTEMNCFE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta expressed in Escherichia coli using GS-1 as substrate incubated for 20 mins by gamma[32P]ATP-based scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.56, ALogP 4.41, HBA 5, HBD 3, PSA 100.43, QED 0.34
Compound (SMILES): N#CCNC(=O)C1CCCCC1CSc1ccccc1
InChIKey: BFAFBMJYAAHSML-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.42, ALogP 3.22, HBA 3, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1C
InChIKey: UWHCWRQFNKUYCG-QUZACWSFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.66, ALogP 2.76, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=C(CCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: IAMJESJLDAFTKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.51, ALogP 5.14, HBA 4, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: ITMQGDDPFZOVDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 367.48, ALogP 2.87, HBA 7, HBD 0, PSA 62.22, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
InChIKey: CWYDVWDIVIJIOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 469.01, ALogP 5.28, HBA 6, HBD 1, PSA 70.99, QED 0.3
Compound (SMILES): c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: LOWWSZHAZVDMAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 353.5, ALogP 3.23, HBA 6, HBD 0, PSA 45.15, QED 0.64
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2
InChIKey: RUTFYETZGMCUGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 322.48, ALogP 4.68, HBA 3, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN(CCCCc1nc3ccccc3s1)C2
InChIKey: KTLWNSMULUTOGN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 308.45, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: ZDOSDNJHLYKAPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.95, ALogP 4.73, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): O=C(CCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: ZTZYCYCBNHVENU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.5, ALogP 4.08, HBA 5, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
InChIKey: OCZGPPRWTUONED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.59, ALogP 4.08, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(CCCCN1Cc2ccccc2C1)c1nc2ccccc2s1
InChIKey: QQMNSBRRJCWJNN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 336.46, ALogP 4.67, HBA 4, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
InChIKey: USGLWFZAXHASGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.97, ALogP 5.12, HBA 5, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(CCCCN1CCN(c2ncccn2)CC1)c1nc2ccccc2s1
InChIKey: DYFDYWXRTZSUEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 6982 nM (pChEMBL 5.159999847412109)
Descriptors: MW 381.51, ALogP 3.26, HBA 7, HBD 0, PSA 62.22, QED 0.46
Compound (SMILES): O=C(CCCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: LDOWCUPEXDHKEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 379.53, ALogP 4.47, HBA 5, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
InChIKey: CHGXPKZHRZIZSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.54, ALogP 5.53, HBA 4, HBD 0, PSA 33.2, QED 0.4
Compound (SMILES): C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: SYVTXPULSBCSAB-CMWTXFCNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C(=O)O)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIKey: WDJQHANSLSJHNN-XEPWAXDFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 490.73, ALogP 5.4, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccccc12
InChIKey: JRPYXFDLOHIUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 296.71, ALogP 3.99, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Cl)cc12
InChIKey: PHERSJGVHFLHAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.16, ALogP 4.64, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl
InChIKey: TXKKRFMQAMLXOL-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.87, ALogP 4.71, HBA 3, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-KRWDZBQOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: FWZMNCSXFIPFQX-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in human HEK293 cells using [3H]cortisone as substrate assessed as production of [3H]-cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.31, ALogP 5.37, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UGRPNQCFWPYERM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.61, ALogP 4.75, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WGWOASUEIXPSEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 310.74, ALogP 4.3, HBA 3, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FVBZRBVWVRMHGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(O)cc12
InChIKey: PIQQGEFPKANVCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): N#Cc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: ZGYIJLHCURUFFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 321.72, ALogP 3.86, HBA 4, HBD 1, PSA 82.68, QED 0.58
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(-c3ccccc3)cc12
InChIKey: MBTUCZBOCGASRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.81, ALogP 5.66, HBA 3, HBD 1, PSA 58.89, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(OC(F)(F)F)cc12
InChIKey: UWZJKUPJAFEETI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.71, ALogP 4.89, HBA 4, HBD 1, PSA 68.12, QED 0.54
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1ccc(C(F)(F)F)cc12
InChIKey: KKYRWGKJFKLPFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 364.71, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: WLGJZFIPBVNGFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4393 nM (pChEMBL 5.360000133514404)
Descriptors: MW 311.73, ALogP 3.57, HBA 4, HBD 2, PSA 84.91, QED 0.53
Compound (SMILES): CNc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: FROCFHXNNYAUCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.76, ALogP 4.03, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c2c1
InChIKey: UGUWHFKAOKWJIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 353.77, ALogP 3.95, HBA 4, HBD 2, PSA 87.99, QED 0.57
Compound (SMILES): O=c1[nH]c(-c2ccccc2Cl)nc2c1oc1cc(O)ccc12
InChIKey: XXHMHUZOEHCANX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 312.71, ALogP 3.7, HBA 4, HBD 2, PSA 79.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)oc1c(=O)[nH]c(-c3ccccc3Cl)nc12
InChIKey: VXUOYQBXMFJHDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): COc1cccc2oc3c(=O)[nH]c(-c4ccccc4Cl)nc3c12
InChIKey: SODRPCOKJCFNSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.74, ALogP 4, HBA 4, HBD 1, PSA 68.12, QED 0.6
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(C3CC3)cc12
InChIKey: GLWBITRHFXSHPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 354.77, ALogP 5.01, HBA 3, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HRJMJHTUAWQALR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.19, ALogP 4.11, HBA 4, HBD 1, PSA 68.12, QED 0.58
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: HGIQFKFKNNUPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.25, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: PDRYKKBDIUESOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cc(F)ccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: LVKVPSJZKQLBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2c(F)cccc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: ZZXFFCMCDXONOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.6, ALogP 4.89, HBA 3, HBD 1, PSA 58.89, QED 0.5
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: URLSXEUWUQRQEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: WZTOVDHYAYCPOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 410.05, ALogP 5.41, HBA 3, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c1Cl
InChIKey: JBFFDNABQNAJAB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.64, ALogP 4.76, HBA 4, HBD 1, PSA 68.12, QED 0.52
Compound (SMILES): NCc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: UUIYNZNVNQVZOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.65, ALogP 4.21, HBA 4, HBD 2, PSA 84.91, QED 0.52
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: HGARXRXLHSFNEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.82, ALogP 4.97, HBA 5, HBD 2, PSA 91.23, QED 0.38
Compound (SMILES): O=c1[nH]c(-c2ccc(CNC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIKey: UJCZXEMKGRZREN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.79, ALogP 4.59, HBA 5, HBD 3, PSA 82.95, QED 0.39
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
InChIKey: ORPOKTQAISYRIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 529.82, ALogP 5.57, HBA 5, HBD 2, PSA 91.23, QED 0.35
Compound (SMILES): O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2)nc2c1oc1ccc(Br)cc12
InChIKey: DECHCVMZNFKMLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.34, ALogP 4.51, HBA 5, HBD 3, PSA 82.95, QED 0.42
Compound (SMILES): O=c1[nH]c(CN2CCCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: XPRWPAHCXZUIPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.23, ALogP 3.42, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CCC2)nc2c1oc1ccc(Br)cc12
InChIKey: KZLQFLHBCDGIBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.17, ALogP 2.64, HBA 4, HBD 1, PSA 62.13, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
InChIKey: OOINHKLROPYETD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.24, ALogP 2.18, HBA 5, HBD 1, PSA 65.37, QED 0.74
Compound (SMILES): CC(c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1)N1CCN(C)CC1
InChIKey: SLRQWILFIQMPFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 391.27, ALogP 2.74, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: UQQRRLPBVIAHKF-QWRGUYRKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.25, ALogP 2.32, HBA 5, HBD 1, PSA 65.37, QED 0.73
Compound (SMILES): CN1C[C@@H]2CC[C@H]1CN2Cc1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: QGIFMDZYUIQIRA-RYUDHWBXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 403.28, ALogP 2.71, HBA 5, HBD 1, PSA 65.37, QED 0.71
Compound (SMILES): CN1CCCC(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNXYPVWPNANYAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.25, ALogP 3.32, HBA 4, HBD 1, PSA 62.13, QED 0.75
Compound (SMILES): O=c1[nH]c(CN2CC(O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: HPHKSCVZUSQYGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.17, ALogP 1.61, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(Cl)cc43)c(=O)[nH]2)CC1
InChIKey: QOHJZKISICESGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 332.79, ALogP 2.07, HBA 5, HBD 1, PSA 65.37, QED 0.78
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(I)cc43)c(=O)[nH]2)CC1
InChIKey: NCUSDXPQLMTWTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.24, ALogP 2.02, HBA 5, HBD 1, PSA 65.37, QED 0.64
Compound (SMILES): CN1CCN(Cc2nc3c(oc4ccc(C5CC5)cc43)c(=O)[nH]2)CC1
InChIKey: HEOZBPOPPDUPGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.41, ALogP 2.29, HBA 5, HBD 1, PSA 65.37, QED 0.79
Compound (SMILES): CC(=O)c1ccc2oc3c(=O)[nH]c(CN4CCN(C)CC4)nc3c2c1
InChIKey: MZXRFYLHTPTREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.38, ALogP 1.62, HBA 6, HBD 1, PSA 82.44, QED 0.73
Compound (SMILES): C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
InChIKey: PRTPANUTPYMUDM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 preincubated for 10 mins followed by incubation for 30 mins by fluorescence polarization assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 477.91, ALogP 3.89, HBA 9, HBD 3, PSA 141.08, QED 0.31
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GWAJYOYPXYSDHT-IOWSJCHKSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 571.63, ALogP 3.95, HBA 5, HBD 3, PSA 103.43, QED 0.44
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins in the absence of human serum
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): OB1OCCc2ccccc21
InChIKey: CKEWCFGVNDVQSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 9845 nM (pChEMBL 5.010000228881836)
Descriptors: MW 147.97
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: NWQGBNZUYPMVQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.44, ALogP 3.6, HBA 5, HBD 1, PSA 84, QED 0.66
Compound (SMILES): CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: NEVOHAXMHIALQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.43, ALogP 3.74, HBA 5, HBD 1, PSA 84, QED 0.67
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: RSOFSWHYZCGXSL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human monocyte assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated with enzyme for 15 mins followed by A23187 addition and measured after 10 mins by ELISA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.97, ALogP 7.09, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cccc(-c2nnn[nH]2)c1
InChIKey: OHJRRLRVZSBFGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.45, ALogP 3.36, HBA 6, HBD 1, PSA 93.23, QED 0.66
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: IMXWHSQEAKBLFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in CHO cell membrane assessed as inhibition of PGD2-induced [35S]GTPgammaS binding after 30 mins by microbeta scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 93.23, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1cccc(C(F)(F)F)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: WXCYUCDZYGCZKX-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: RDDJIRJLHGHBFB-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.83, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: WZEGCAWKLRVSGX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.34, ALogP 3.97, HBA 4, HBD 1, PSA 74.77, QED 0.67
Compound (SMILES): CCCCC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: FMGHQGPKEYNZBW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.4, ALogP 4.75, HBA 4, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC(F)(F)F)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: UAHVGQVTFGOJQH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: XQIZEBWLPMOVGN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.34, ALogP 3.85, HBA 5, HBD 1, PSA 84, QED 0.63
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: LNAWXIMKZTUGJB-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.4, ALogP 4.63, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: FFFIIHASYUWNJI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.85, ALogP 5.14, HBA 5, HBD 1, PSA 84, QED 0.51
Compound (SMILES): CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: JLUIVGKIAQQYKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 341.35, ALogP 2.65, HBA 5, HBD 2, PSA 95, QED 0.74
Compound (SMILES): CCC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SQBUZPFUGWFLLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.44, ALogP 2.35, HBA 6, HBD 1, PSA 108.91, QED 0.68
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SILQXRSMAJOSCL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.49, ALogP 2.99, HBA 6, HBD 1, PSA 108.91, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: NERZSSGUGILTQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.5, ALogP 3.13, HBA 6, HBD 1, PSA 108.91, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(-c3nnn[nH]3)c2)cc1
InChIKey: HMMHQAOGZUYNNS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.51, ALogP 3.19, HBA 6, HBD 1, PSA 108.91, QED 0.45
Compound (SMILES): CC1CN(CC(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WMNWSFCMPBLVPL-NTLXPZEQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 563.94, ALogP 3.45, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: NFVFEGNKXDEQPE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): CNC1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: JVVOHDBHFSMSNA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.49, ALogP 4.42, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): CCNC1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl
InChIKey: UTTUELHWYPRNHJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.52, ALogP 5.21, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: KWGNEMHDJWLIGQ-JPWYFDBFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 366.53, ALogP 5.25, HBA 3, HBD 3, PSA 54.91, QED 0.44
Compound (SMILES): CN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-KAECKJJSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CN[C@H]1CC[C@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: PIAOYGXDXCCGEO-SKKCDYJJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CCN[C@H]1CC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc32)CC1.Cl
InChIKey: IKMZLQWBQYJRNA-KBGJBQQCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in CHO cells after 120 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.53, ALogP 5.3, HBA 3, HBD 4, PSA 63.7, QED 0.37
Compound (SMILES): CN[C@H]1CCC[C@@H](c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-DFQHDRSWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4
Compound (SMILES): CNC1CCCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)C1.Cl
InChIKey: DZWCPJPFRNJGMB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in baculovirus-infected insect sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline preincubated for 15 mins with compound measured after 45 mins by scintillation counting
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 352.51, ALogP 4.91, HBA 3, HBD 4, PSA 63.7, QED 0.4