lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: ISEMTHSDRXTHAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.86, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): Cc1c(N2C(C)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: LVBIADAJTGQVGE-RAYMKUHOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 8962 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.82, ALogP 1.41, HBA 4, HBD 1, PSA 84.64, QED 0.84
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl
InChIKey: XFADBKORAWPWJX-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 = 7729 nM (pChEMBL 5.110000133514404)
Descriptors: MW 327.79, ALogP 1.02, HBA 4, HBD 1, PSA 84.64, QED 0.83
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: YNIFITPRIRUSIA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.21, ALogP 3.28, HBA 5, HBD 3, PSA 90.79, QED 0.68
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)cc(Cl)cc21
InChIKey: GPAMUYHZZSXOLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 402.66, ALogP 3.39, HBA 5, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@H](O)CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1C
InChIKey: SFJHXIKHAFLZTL-MFKMUULPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 358.8, ALogP 0.82, HBA 6, HBD 1, PSA 107.7, QED 0.8
Compound (SMILES): O=S1(=O)N=C(Nc2cccc(F)c2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: LVXWALKAOMXUDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 376.2, ALogP 3.42, HBA 5, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: JBPZDKKCFFLXRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.41, ALogP 5.78, HBA 5, HBD 1, PSA 72.56, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)coc2c1
InChIKey: MKYMMWPWWXRSRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: USGOBGVRHPNUJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.79, ALogP 4.95, HBA 5, HBD 1, PSA 85.7, QED 0.51
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: ABYFOELKELEOKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.34, ALogP 5.31, HBA 5, HBD 1, PSA 85.7, QED 0.46
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: HEJBWSQANOAUTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 477.53, ALogP 6.87, HBA 5, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: KQXRKZBFMUIPSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 497.95, ALogP 7.21, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: GTZMHMRAOJUYKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1cc(-c2ccc(Cl)cc2)on1
InChIKey: ZVKBDHBUPHRNRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12
InChIKey: YKBNKZOCKAZLRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 434.3, ALogP 6.07, HBA 5, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: ONHPYXIGAYSAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(Cl)c12
InChIKey: NYCOHPNFMJTKMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 467.85, ALogP 6.43, HBA 5, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: JXINCKMDJNKMBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
InChIKey: YDNAXUMKGRAZTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 486.51, ALogP 7.01, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: PSCZHGLGZAJATA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: AGRKTWIASZYTNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: VCBLIAOVKZSFHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: WUEITGSPHUOFIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: ZJLARBDRTDXSIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): Cc1nc(C(F)(F)F)sc1COc1ccc2c(ccn2CC(=O)O)c1
InChIKey: PYEXAJOHIMHJGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.35, ALogP 4.09, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
InChIKey: GPOKBAQNQTXHEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.36, ALogP 4.98, HBA 5, HBD 1, PSA 77.49, QED 0.48
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YAJRCQJLKBPIDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc21
InChIKey: HPRZJTYQTBHRKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)ccc21
InChIKey: ZDAMGGKWEUMTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 441.4, ALogP 6.12, HBA 4, HBD 1, PSA 60.69, QED 0.38
Compound (SMILES): Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1
InChIKey: SBRYXHXGTIWXKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 386.42, ALogP 4.8, HBA 5, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Oc2ccccc2)Nc2c(O)cc(Cl)cc21
InChIKey: MMQIFRNECQUCRE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 415.86, ALogP 4.42, HBA 6, HBD 3, PSA 100.02, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: NPPZPEXJTKIXER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.44, ALogP 4.33, HBA 5, HBD 2, PSA 110.32, QED 0.48
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(F)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: IYYJMJYGTSRZFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 465.53, ALogP 3.71, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc([N+](=O)[O-])cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: BADPLEONPHCMDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 492.54, ALogP 3.48, HBA 7, HBD 2, PSA 153.46, QED 0.36
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccc(F)c1)n2CCC(N)=O)C1CCCCC1
InChIKey: SQBWSWHAAIQVFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.53, ALogP 3.71, HBA 5, HBD 2, PSA 110.32, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCc3ccccc3)cc2)c1
InChIKey: SEAZTZMUWJVBFD-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 425.49, ALogP 4.82, HBA 4, HBD 2, PSA 84.23, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: FQKVJCREIJRVNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.55, ALogP 3.44, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccccc3)cc2)c1
InChIKey: KPPPOECZYRZUMH-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 439.52, ALogP 4.86, HBA 4, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cnco1)n2CCC(N)=O)C1CCCCC1
InChIKey: YLWZWYDMYANSHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.49, ALogP 2.56, HBA 7, HBD 2, PSA 136.35, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccnc1)n2CCC(N)=O)C1CCCCC1
InChIKey: CFPKBGQZSYJRNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 448.53, ALogP 2.96, HBA 6, HBD 2, PSA 123.21, QED 0.58
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIKey: RDBFGHLYQLYGNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.57, ALogP 3.96, HBA 5, HBD 2, PSA 110.32, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC(C)c3ccccc3)cc2)c1
InChIKey: HLDSMJBDGJWNMP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.52, ALogP 5.38, HBA 4, HBD 2, PSA 84.23, QED 0.4
Compound (SMILES): C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1
InChIKey: GIRDQOYFXWGMLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.58, ALogP 4.12, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N(C)CCc3ccccc3)cc2)c1
InChIKey: RRSGDPMETGVLHG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 2133 nM (pChEMBL 5.670000076293945)
Descriptors: MW 453.54, ALogP 5.21, HBA 4, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: LMHXANVPOCTCND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 540.46, ALogP 4.72, HBA 5, HBD 2, PSA 110.32, QED 0.43
Compound (SMILES): C=CCN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(Br)cc1)n2CCC(N)=O)C1CCCCC1
InChIKey: GFSUPLWNXMKMDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 552.47, ALogP 4.89, HBA 5, HBD 2, PSA 110.32, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2)c1
InChIKey: IXLVUUFUDRJUSL-RPBOFIJWSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 451.53, ALogP 5.18, HBA 4, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)c1ccccc1
InChIKey: NGHIMGBPEPCNOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 441.49, ALogP 3.44, HBA 5, HBD 2, PSA 110.32, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC[C@H](C)c3ccccc3)cc2)c1
InChIKey: UVPBFECAUWNWJG-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.54, ALogP 5.42, HBA 4, HBD 2, PSA 84.23, QED 0.37
Compound (SMILES): CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: YFYHSMVMPADFTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK by DELFIA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): CNC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: LZDRAGWKPJNEQC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 467.6, ALogP 3.89, HBA 6, HBD 2, PSA 96.33, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCC(N)=O)C1CCCCC1
InChIKey: GAEJFRRXRHOGOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 467.6, ALogP 4.02, HBA 6, HBD 2, PSA 110.32, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NC[C@@H](C)c3ccccc3)cc2)c1
InChIKey: UVPBFECAUWNWJG-LJQANCHMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 453.54, ALogP 5.42, HBA 4, HBD 2, PSA 84.23, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-XMMPIXPASA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 483.52, ALogP 4.32, HBA 5, HBD 3, PSA 121.53, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-DEOSSOPVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.52, ALogP 4.32, HBA 5, HBD 3, PSA 121.53, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCCC(N)=O)C1CCCCC1
InChIKey: XUYIOELVCRUWKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 481.62, ALogP 4.41, HBA 6, HBD 2, PSA 110.32, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccccn3)cc2)c1
InChIKey: GBMAKHHLAZSSEA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 440.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.12, QED 0.43
Compound (SMILES): CCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: INHGUDXXUIVKLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.57, ALogP 5.16, HBA 5, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3cccnc3)cc2)c1
InChIKey: CLVPIRKSQDLCNR-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.12, QED 0.43
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCc1ccccc1)C1CCCCC1
InChIKey: CAJXAEQNBKVKTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 486.64, ALogP 6, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCO)C1CCCCC1
InChIKey: NABMXRNHLTVSKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 426.54, ALogP 3.75, HBA 6, HBD 2, PSA 87.46, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Br)N2
InChIKey: YKEVWJLHADDVBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.21, ALogP 2.65, HBA 7, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccncc3)cc2)c1
InChIKey: KQZORFFPGQAIKO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 440.5, ALogP 4.26, HBA 5, HBD 2, PSA 97.12, QED 0.43
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCO)C1CCCCC1
InChIKey: IVYRBVOBDZPTIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.57, ALogP 4.14, HBA 6, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN)C1CCCCC1
InChIKey: FCKYGPKVIITXMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.59, ALogP 4.1, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): CN(C(=O)c1ccc2nc(NC(=O)c3cccs3)n(CCCN)c2c1)C1CCCCC1
InChIKey: MREFPWMRKNGHTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 439.59, ALogP 4.1, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)Nc3ccccc3)cc2)c1
InChIKey: OGYYLECFXZOXKB-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.46, ALogP 5.14, HBA 4, HBD 2, PSA 84.23, QED 0.46
Compound (SMILES): NCCCn1c(NC(=O)c2cccs2)nc2ccccc21
InChIKey: KCCHFUUIAZJPCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.39, ALogP 2.7, HBA 5, HBD 2, PSA 72.94, QED 0.76
Compound (SMILES): CNC(=O)c1ncoc1Cc1ccc(-c2cccc(NC(C)=O)c2)cc1
InChIKey: YSHIQHUFBZSPNT-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 3306 nM (pChEMBL 5.480000019073486)
Descriptors: MW 349.39, ALogP 3.25, HBA 4, HBD 2, PSA 84.23, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N(C)C)cc2)c1
InChIKey: QDQVYFDICGXMIX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 3584 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.42, ALogP 3.59, HBA 4, HBD 1, PSA 75.44, QED 0.75
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCN(C)C)cc2)c1
InChIKey: LZXJAIUJLPGFAO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Antagonist activity at human IP receptor in HEL 92.1.7 cells assessed as inhibition of iloprost-induced cAMP production
Measurement: IC50 = 3306 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.49, ALogP 3.18, HBA 5, HBD 2, PSA 87.47, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Cl)N2
InChIKey: MXDWNZUMSIYAFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 receptor expressed in CHOK1 cells assessed as human IL8-induced calcium mobilization by FLIPR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.76, ALogP 2.54, HBA 7, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): NCCCn1c(NC(=O)c2cccs2)nc2cc(NC(=O)C3CCCCC3)ccc21
InChIKey: WXXWTZZAPUCLIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.56, ALogP 4.22, HBA 6, HBD 3, PSA 102.04, QED 0.53
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): O=C(CCNc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HZWOIIAHZHTTNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): Cc1cccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIKey: WSMNQYJOQBAUJX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human GR
Measurement: IC50 = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 298.34, ALogP 3.9, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCNc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: ZNWIIHBNDHFYOY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.28, ALogP 3.42, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: SKWREJXZIHDJSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.73, ALogP 2.25, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RAQAZKICFNGDBP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XQUGABIPVADSEL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: HQVKWOAGEPGZAS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PBQIIKOVMRFZEQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.82, ALogP 3.99, HBA 5, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1cccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)c1
InChIKey: HFBUYDAMOBVPRQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccccc4)CC3)cccc2n1
InChIKey: NELMSVTWQFLKAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.49, ALogP 3.74, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: PMUMPYZJZVTUOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: OCKQIBUJPOSIOM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 252.21, ALogP 2.67, HBA 4, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: PMRZVQLLYIMFFK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.33, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MRTRRNXAPPQNFC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WMIKNIOIIKGHNU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cc1ccn(-c2ccc(Cl)c(F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PPISEWGPTNCYKY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.81, ALogP 4.13, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1F
InChIKey: UCMYLPJAVAGSBP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1cc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)ccc1F
InChIKey: WOKGDWSLHLGJCZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: YNVQXAFBFLYMLM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.41, ALogP 3.54, HBA 6, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: JZTVWMNQNFKFGJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 400.44, ALogP 3.52, HBA 7, HBD 1, PSA 100.1, QED 0.53
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: MLHUEVZLHPFKKC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.38, ALogP 4.34, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: JASGQPKQLWYLDV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIKey: KWIVOWDCZJOCGU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.33, ALogP 3.43, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: VLHNZHDVXTZZKS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 319.35, ALogP 3.8, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: FPQZFCVFBLEELM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.31, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: RLNCISDDCDFAHS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.36, ALogP 3.71, HBA 5, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIKey: AZTSYZUNKYTXOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.4, ALogP 4.01, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1ccn(-c2ccc(N3CCOCC3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: BTNNMUUCTVIEEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 413.48, ALogP 3.17, HBA 7, HBD 1, PSA 86.27, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(-n3cccn3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XWAAKVKNHUQQFW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.44, ALogP 3.52, HBA 7, HBD 1, PSA 91.62, QED 0.51
Compound (SMILES): Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: IGFSMGCBFTXTJK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.42, ALogP 3.99, HBA 7, HBD 1, PSA 99.83, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: CKRQXBZZTZEABO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: IC50 = 2839 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.52, ALogP 3.2, HBA 5, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)c1
InChIKey: OGDFRBNWXDWIQT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.21, ALogP 4.97, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)c1
InChIKey: NIYAHNDDVVFHBG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.66, ALogP 5.08, HBA 3, HBD 1, PSA 59.31, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: HCCRRLVJBLDSLL-BBWFWOEESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 450.97, ALogP 0.02, HBA 5, HBD 6, PSA 149.2, QED 0.11
Compound (SMILES): CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: CTTCBVOJARTTMW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.49, ALogP 6.72, HBA 5, HBD 0, PSA 64.85, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: ZHZAXFCAXCANQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 2.32, HBA 5, HBD 1, PSA 61.88, QED 0.68