lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: JBWUFPJPOHNINP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 619.57, ALogP 6.01, HBA 5, HBD 2, PSA 90.87, QED 0.25
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2c3ccccc3-c3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1C
InChIKey: FJYKKDSINJTGDP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 592.76, ALogP 5.63, HBA 5, HBD 2, PSA 90.87, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1
InChIKey: NAXULJKEABEWJM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 564.71, ALogP 5.01, HBA 5, HBD 2, PSA 90.87, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1
InChIKey: ROVKFWWHHOBTHV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 580.71, ALogP 4.71, HBA 6, HBD 2, PSA 100.1, QED 0.3
Compound (SMILES): O=C(CC1c2cc(F)ccc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: QQTTXXWIKKBHGS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 637.56, ALogP 6.15, HBA 5, HBD 2, PSA 90.87, QED 0.24
Compound (SMILES): O=C(CC1c2cc(F)cc(F)c2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: DWYMCXLNHQBOCL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 655.55, ALogP 6.29, HBA 5, HBD 2, PSA 90.87, QED 0.23
Compound (SMILES): COc1cccc2c1-c1ccccc1N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2CC(=O)NCCc1ccc(C2=NCCN2)cc1
InChIKey: XPZQCKNZYVHICG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 649.6, ALogP 6.02, HBA 6, HBD 2, PSA 100.1, QED 0.23
Compound (SMILES): COc1cccc2c1-c1ccccc1N(S(=O)(=O)c1ccc(Cl)c(Cl)c1)C2CC(=O)N[C@H]1CC[C@H](CCN2CCCC2)CC1
InChIKey: HPUKFHWFJDSVSH-SWZCCTPQSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 656.68, ALogP 7.47, HBA 5, HBD 1, PSA 78.95, QED 0.26
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl
InChIKey: GLHHFOSVBQQNAW-GDYXXZBVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1259.65 nM (pChEMBL 5.900000095367432)
Descriptors: MW 756.97, ALogP 6.34, HBA 8, HBD 2, PSA 126.51, QED 0.15
Compound (SMILES): CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413) expressed in Escherichia coli BL21 using [3H]-cAMP/[3H]-cGMP after 15 mins by liquid scintillation counting
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OC)c(C)c3)ncnc2cc1OCCN(CC)CC
InChIKey: LXLAUAGJUVYVPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.62, ALogP 5.76, HBA 8, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OCC)c(C)c3)ncnc2cc1OCCN(CC)CC
InChIKey: JNTAXEAJGFMQPH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.65, ALogP 6.15, HBA 8, HBD 2, PSA 97.84, QED 0.25
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(C)=O)c3)c2cc1OC
InChIKey: PUEQAPGCAUYOIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: CVPNKMCBEZFRKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c2cc1OC
InChIKey: SHKVYTQIJOOEMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.33, ALogP 5.85, HBA 6, HBD 2, PSA 94.6, QED 0.35
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Br)cc4)c(C)c3)c2cc1OC
InChIKey: WLLFXZUEWKSPOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.36, ALogP 6.15, HBA 6, HBD 2, PSA 94.6, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)c(C)c3)c2cc1OC
InChIKey: TWSLTXFHHAGIIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.36, ALogP 6.15, HBA 6, HBD 2, PSA 94.6, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)c(C)c3)c2cc1OC
InChIKey: HTPVZXPMQQXBFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.9, ALogP 6.18, HBA 6, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc5ccccc5c4)c(C)c3)c2cc1OC
InChIKey: OORYJASUHYXOOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR expressed in human A431 cells using poly(Glu4/Tyr) and [gamma32P]ATP as substrate after 1 hr by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 6.54, HBA 6, HBD 2, PSA 94.6, QED 0.29
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIKey: GLOKCLINUGIGNZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 829.07, ALogP 8.92, HBA 10, HBD 4, PSA 171.66, QED 0.06
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: MKGTVFYRRREUBJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 588.72, ALogP 6.92, HBA 8, HBD 2, PSA 113.46, QED 0.2
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: SDPQNBPTDHHTCB-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-Blue cells assessed as inhibition of CL075-induced NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 602.75, ALogP 7.31, HBA 8, HBD 2, PSA 113.46, QED 0.17
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCCCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: VZNBCXDUDOJOCE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-Blue cells assessed as inhibition of CL075-induced NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 10920 nM (pChEMBL 4.960000038146973)
Descriptors: MW 630.8, ALogP 8.09, HBA 8, HBD 2, PSA 113.46, QED 0.14
Compound (SMILES): Nc1nc2ccccc2c2c1nc(CCCCCCCCCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIKey: DIBFYNLRFHMPNT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 17880 nM (pChEMBL 4.75)
Descriptors: MW 686.91, ALogP 9.65, HBA 8, HBD 2, PSA 113.46, QED 0.1
Compound (SMILES): CCCCc1nc2c(NCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: BMAKYKLQCXIZOG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 714.96, ALogP 10.57, HBA 8, HBD 2, PSA 85.48, QED 0.09
Compound (SMILES): CCCCc1nc2c(NCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: OPYPPOOMEDHDRP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 771.07, ALogP 12.13, HBA 8, HBD 2, PSA 85.48, QED 0.07
Compound (SMILES): CCCCc1nc2c(NCCCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: WNHNJHXFZHSJLR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 799.12, ALogP 12.91, HBA 8, HBD 2, PSA 85.48, QED 0.06
Compound (SMILES): CCCCc1nc2c(NCCCCCCCCCCCCNc3nc4ccccc4c4c3nc(CCCC)n4Cc3ccccc3)nc3ccccc3c2n1Cc1ccccc1
InChIKey: UJXVGJFCQHROLC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 827.18, ALogP 13.69, HBA 8, HBD 2, PSA 85.48, QED 0.06
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIKey: VVUOLQLRNRMEJG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 857.12, ALogP 9.7, HBA 10, HBD 4, PSA 171.66, QED 0.05
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCCCCCCCCC(=O)NCc2ccc(Cn3c(CCCC)nc4c(N)nc5ccccc5c43)cc2)cc1
InChIKey: XNDFWMCQDKMYHD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 913.23, ALogP 11.26, HBA 10, HBD 4, PSA 171.66, QED 0.04
Compound (SMILES): CCCCc1nc2c(N)nc3ccc([N+](=O)[O-])cc3c2n1Cc1ccc(CN)cc1
InChIKey: KWSGZZPRRPCJET-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 404.47, ALogP 3.92, HBA 7, HBD 2, PSA 125.89, QED 0.35
Compound (SMILES): CCCCc1nc2c(N)nc3ccc(N)cc3c2n1Cc1ccc(CN)cc1
InChIKey: FSISVQBFXKLWJW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 374.49, ALogP 3.6, HBA 6, HBD 3, PSA 108.77, QED 0.45
Compound (SMILES): CCCCc1nc2c(N)nc3ccc(NC(=O)CCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIKey: QCOVBISRDOKFGU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 859.1, ALogP 8.48, HBA 12, HBD 6, PSA 223.7, QED 0.04
Compound (SMILES): CCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIKey: YGGCSYLKHRYAQN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 887.15, ALogP 9.26, HBA 12, HBD 6, PSA 223.7, QED 0.04
Compound (SMILES): CCCCc1nc2c(N)nc3ccc(NC(=O)CCCCCCCCCCC(=O)Nc4ccc5nc(N)c6nc(CCCC)n(Cc7ccc(CN)cc7)c6c5c4)cc3c2n1Cc1ccc(CN)cc1
InChIKey: DVIABSQMRNJBIA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as increase in NFkappaB activation by sAP reporter gene assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 943.26, ALogP 10.82, HBA 12, HBD 6, PSA 223.7, QED 0.03
Compound (SMILES): CCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: SUMJDTVJSTZJFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 236.34, ALogP 3.46, HBA 3, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): CCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: JEZZAOQPWKKIKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 250.37, ALogP 3.85, HBA 3, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): CCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: TYVFYXGXKSBOIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 222.31, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): CCSc1nc2cc(OC)ccc2[nH]1
InChIKey: CZSQXDMMIUJHSK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 208.29, ALogP 2.68, HBA 3, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): CCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: VXHDUQXXAHZWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 264.39, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCSc1nc2cc(OC)ccc2[nH]1
InChIKey: BLUDPRGGEJCLGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.42, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(SCC(C)C)nc2c1
InChIKey: ZEGLOXZHHNZQFC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 236.34, ALogP 3.32, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC(C)(C)C)nc2c1
InChIKey: ZWFGREILWFKZPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 250.37, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.84
Compound (SMILES): COc1ccc2[nH]c(SCC3CC3)nc2c1
InChIKey: BNQHARADWSRQDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 234.32, ALogP 3.07, HBA 3, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): COc1ccc2[nH]c(SCC3CCCCC3)nc2c1
InChIKey: CXDABZKLWORATA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 276.4, ALogP 4.24, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): COc1ccc2[nH]c(SCCCO)nc2c1
InChIKey: FUVYXGUCJOVMNB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.31, ALogP 2.05, HBA 4, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCCCC(=O)O)nc2c1
InChIKey: SEPBORGDHRCCDG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 266.32, ALogP 2.53, HBA 4, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccc3)nc2c1
InChIKey: OEFRKYNZBGSTRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 270.36, ALogP 3.86, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C)cc3)nc2c1
InChIKey: HRUYBRGMRSNLNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.38, ALogP 4.17, HBA 3, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)C)cc3)nc2c1
InChIKey: OLVGVEZGCNJPGR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.44, ALogP 4.99, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: OUXJOASRGMYGSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.47, ALogP 5.16, HBA 3, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1
InChIKey: ZBCSNQSIGXWJKU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 304.8, ALogP 4.52, HBA 3, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1
InChIKey: LWYPYTJNIOQAJR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.25, ALogP 4.63, HBA 3, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(I)cc3)nc2c1
InChIKey: FBPRLONMUCVTOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 396.25, ALogP 4.47, HBA 3, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(C(=O)O)cc3)nc2c1
InChIKey: IEQJLSGPTIUFRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.37, ALogP 3.56, HBA 4, HBD 2, PSA 75.21, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(-c4ccccc4)c3)nc2c1
InChIKey: LISPYUNURYPUOP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 346.46, ALogP 5.53, HBA 3, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc4ccccc4n3)nc2c1
InChIKey: CTYYDYWKCWWQAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 321.41, ALogP 4.41, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(SCc3cccc(Oc4ccccc4)c3)nc2c1
InChIKey: VWGACEKTAOFWMP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.45, ALogP 5.66, HBA 4, HBD 1, PSA 47.14, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SCc3ccc(OCc4ccccc4)cc3)nc2c1
InChIKey: KUIKUTZPAAIPGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 47.14, QED 0.44
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CO)c1
InChIKey: KVPHEHYVYXULIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 463.97, ALogP 4.1, HBA 7, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(N)=O)c1
InChIKey: MLFCJHOGZMGVGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 476.97, ALogP 3.71, HBA 7, HBD 2, PSA 116.31, QED 0.42
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1
InChIKey: GDQQUDANFRCFMF-HXUWFJFHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 500.43, ALogP 3.73, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): COc1ccc(COc2nc(Br)cnc2NS(=O)(=O)c2ccc(C)cc2)cc1OCCN(C)C
InChIKey: RNYPICBYZMHNQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 551.46, ALogP 3.88, HBA 8, HBD 1, PSA 102.88, QED 0.38
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1
InChIKey: YVAZVUOWPQLLBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.94, ALogP 4.61, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): COc1ccccc1Cn1nc(NS(=O)(=O)c2ccc(Cl)s2)c2c(OC)cccc21
InChIKey: PUATYFVTKCFLQQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.97, ALogP 4.62, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): COc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
InChIKey: DLFVVZIHINTTJC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.97, ALogP 4.62, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)cc1
InChIKey: KRFLBASXPLOGJA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.97, ALogP 4.62, HBA 7, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)cc1OC
InChIKey: GGAQTSDQMPFHNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.99, ALogP 4.63, HBA 8, HBD 1, PSA 91.68, QED 0.38
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1CO
InChIKey: FQVGPEAZSFNAFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 463.97, ALogP 4.1, HBA 7, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccc(CO)cc1
InChIKey: LWJXGNZUXMJONG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.97, ALogP 4.1, HBA 7, HBD 2, PSA 93.45, QED 0.43
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1
InChIKey: RFGAKHZYGOSPPE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.98, ALogP 4.07, HBA 7, HBD 2, PSA 99.24, QED 0.43
Compound (SMILES): CNC(=O)c1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1
InChIKey: RNGRRERBXSRQFL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.99, ALogP 3.97, HBA 7, HBD 2, PSA 102.32, QED 0.41
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(C(=O)N(C)C)c1
InChIKey: BLKQZCAICBYWEJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 505.02, ALogP 4.31, HBA 7, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1
InChIKey: XJIPRGACXFXEME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 505.02, ALogP 4.25, HBA 7, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN(C)C(C)=O)c1
InChIKey: VCQBYDICCOARIN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 519.05, ALogP 4.59, HBA 7, HBD 1, PSA 93.53, QED 0.37
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccc(CNC(C)=O)cc1
InChIKey: SZTZWHBQSDZDGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 expressed in CHO membranes by SPA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.02, ALogP 4.25, HBA 7, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)CO)c1
InChIKey: BVOPWMBIOVEEKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 521.02, ALogP 3.22, HBA 8, HBD 3, PSA 122.55, QED 0.31
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)O)c1
InChIKey: QJSXGCHBKRJQEV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 535.05, ALogP 3.61, HBA 8, HBD 3, PSA 122.55, QED 0.3
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
InChIKey: YTEVTHHGQMUPHC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in CHO membranes assessed as inhibition of [35S]-GTPgammaS binding by scintillation counting
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 549.07, ALogP 4, HBA 8, HBD 3, PSA 122.55, QED 0.29
Compound (SMILES): Cn1cc(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C(F)(F)F)n1
InChIKey: XXHIHPBUPBDYFE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 547.93, ALogP 4.98, HBA 5, HBD 0, PSA 72.27, QED 0.43
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1Cl
InChIKey: BEJUTCSMZZKZRT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 582.38, ALogP 5.63, HBA 5, HBD 0, PSA 72.27, QED 0.37
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(c4cc(F)ccc4F)(S(=O)(=O)c4ccc(Cl)cc4)CC3)c[nH]c2c1
InChIKey: RFQHLVGGQBXKLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 545.01, ALogP 5.71, HBA 4, HBD 1, PSA 79.47, QED 0.35
Compound (SMILES): COc1ccc2c(C(=O)N3CCC(c4cc(F)ccc4F)(S(=O)(=O)c4ccc(Cl)cc4)CC3)cn(C)c2c1
InChIKey: MNELRSPKPQGLDW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.03, ALogP 5.72, HBA 5, HBD 0, PSA 68.61, QED 0.31
Compound (SMILES): Cn1ccnc1C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FIWNUCOOWSLZFX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.94, ALogP 3.96, HBA 5, HBD 0, PSA 72.27, QED 0.57
Compound (SMILES): O=C(c1ncccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XSLNGFKYBKVQSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4
Compound (SMILES): O=C(c1cnccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HYTKOCHTQJLXCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 544.93, ALogP 5.64, HBA 4, HBD 0, PSA 67.34, QED 0.4
Compound (SMILES): O=C(c1cnc(Cl)cc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: SXUNNVLUWXSVHT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 579.37, ALogP 6.29, HBA 4, HBD 0, PSA 67.34, QED 0.27
Compound (SMILES): O=C(c1cnc(Cl)nc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGDBMEAJBIKLAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.36, ALogP 5.69, HBA 5, HBD 0, PSA 80.23, QED 0.29
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: HGASIMPVJFGFLL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 543.94, ALogP 6.24, HBA 3, HBD 0, PSA 54.45, QED 0.37
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MPNBJBSYBQDLCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.9, ALogP 5.25, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): O=C(CC(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZCOVZNHFNPQYKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.87, ALogP 4.86, HBA 3, HBD 0, PSA 54.45, QED 0.59
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCCCC1
InChIKey: LAZUPQOVSYSLES-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.99, ALogP 6.42, HBA 3, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCCC1
InChIKey: SFOHMVLFKUFSAF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 535.96, ALogP 6.03, HBA 3, HBD 0, PSA 54.45, QED 0.45
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CCC1
InChIKey: OSNMZQWHTIACIS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.93, ALogP 5.64, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): O=C(N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C1(C(F)(F)F)CC1
InChIKey: NDLLLHDYGGVVIV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.91, ALogP 5.25, HBA 3, HBD 0, PSA 54.45, QED 0.53
Compound (SMILES): COC(=O)C1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: HRCNMOLPDBROLW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.95, ALogP 3.86, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: FPVPTAAXBAUXGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.94, ALogP 4.71, HBA 3, HBD 0, PSA 54.45, QED 0.67
Compound (SMILES): CC(C)(O)C(=O)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZFNLBMKHJWIJRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.93, ALogP 3.68, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): CC1(C(=O)N2CCC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC2)COC1
InChIKey: RBGXZYMQFHPNCR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.94, ALogP 3.95, HBA 4, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-GHTZIAJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C(N1CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1)C1(C(F)(F)F)CC1
InChIKey: WHEYZXVMHYWLKF-WIYYLYMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SH-SY5Y cells co-expressing APP C-terminal fragment SPA4CT assessed as inhibition of amyloid beta 40 production by electrochemiluminescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.91, ALogP 4.22, HBA 4, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): COc1cc(N)ccc1-c1nc2c(c(C3CCCCC3)nn2C)c(=O)[nH]1
InChIKey: CMHXIYLFFKZFRD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 353.43, ALogP 2.96, HBA 6, HBD 2, PSA 98.82, QED 0.71
Compound (SMILES): COc1cc(N)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1
InChIKey: DNHMCBAUCKMZOU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Displacement of [3H]-cAMP from human recombinant PDE7A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 356.45, ALogP 3.69, HBA 6, HBD 2, PSA 93.89, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: ASVPNBDOVHTUEM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: NCPZEGFWCSOTGE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.37, ALogP 3.65, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RRLQDVNNRUSNKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 255.35, ALogP 3.56, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)Oc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: RDJRSUIPIPBMAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.32, ALogP 3.85, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1ccc2[nH]c(SCc3ccccn3)nc2c1
InChIKey: XLAHUVMRXXMPOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 2.83, HBA 4, HBD 2, PSA 67.59, QED 0.56