lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(C#N)c(F)c1
InChIKey: XOFOPCOUHWLPJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.36, ALogP 3.43, HBA 4, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)cn1
InChIKey: JYVPQGZHLMFNTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.8, ALogP 3.47, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(C)(C)C(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: OSRJLGOOPNGZRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.83, ALogP 4.37, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(NC(C(=O)c1ccc(Cl)cc1)C1CC1)c1ccccc1
InChIKey: JGBBKLTUEVDXPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.78, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(C)C(C)(NC(=O)c1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: OKTCWLWVPKWVHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Ca2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 329.83, ALogP 4.37, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1noc(C(C)C)c1C(=O)NC(C(=O)c1ccc(C#N)c(F)c1)C(C)(C)C
InChIKey: LBCLKSUDHMQCPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.44, ALogP 4.14, HBA 5, HBD 1, PSA 95.99, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1
InChIKey: QZOIMDCJCAKBGQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.42, ALogP 3.83, HBA 7, HBD 1, PSA 102.91, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)c1cc(Cl)ccc1C(F)(F)F)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SJAIVGYRWIRMMF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of Zn2+-induced intracellular calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.79, ALogP 4.9, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ncnc(NCc4ccccc4)c3c2)cc1
InChIKey: KPIQHODXSDMYLR-CMDGGOBGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to full-length/His-tagged ERBB2 UV-vis emission spectroscopy
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.5, ALogP 5.48, HBA 4, HBD 1, PSA 41.05, QED 0.45
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)c2ccc3ccccc3c21.[Br-]
InChIKey: CBBLSBVDQYNXCW-ULSIHAOVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: IC50 = 0.281 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1797.12
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC3=O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: CZVQGSJYSWESQC-IYXRSTFYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: IC50 = 4.305 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1211.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LAROZEWEPNAWMD-HAGHYFMRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 619.68, ALogP -3.13, HBA 9, HBD 11, PSA 290.95, QED 0.06
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ncccc4C(F)(F)F)cc3)[nH]c2c1
InChIKey: GAHCTGQCJXQYNK-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.34, ALogP 5.38, HBA 5, HBD 2, PSA 86.62, QED 0.48
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)[nH]c2c1
InChIKey: HRMBUBFDDLZSRF-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.36, ALogP 4.97, HBA 4, HBD 2, PSA 73.73, QED 0.56
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIKey: PIAVBWNWDQQHHF-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 310.36, ALogP 4.85, HBA 3, HBD 2, PSA 64.5, QED 0.57
Compound (SMILES): N#Cc1ccc2nc(Nc3ccc(-c4cccnc4F)cc3)[nH]c2c1
InChIKey: VFAPMHXLINRCAL-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(Nc3nc4ccc(C#N)cc4[nH]3)cc2)cn1
InChIKey: XSJMTZYMCMZIQI-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.35, ALogP 3.58, HBA 5, HBD 2, PSA 82.32, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BQPYYTDDPDJCGA-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 290.37, ALogP 4.48, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: BTMILTGAEMVSJA-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 248.29, ALogP 3.49, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): CC(C)(O)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
InChIKey: GQWZYHWBIWTFGP-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha by Lance assay
Measurement: IC50 = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.34, ALogP 3.41, HBA 4, HBD 3, PSA 84.73, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)c(F)c1
InChIKey: IDYAWUDKLVDMOK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 308.36, ALogP 4.61, HBA 3, HBD 2, PSA 64.5, QED 0.73
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1Nc1nc2ccc(C#N)cc2[nH]1
InChIKey: JVJMBEIMKJSYGN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 304.4, ALogP 4.78, HBA 3, HBD 2, PSA 64.5, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIKey: QLMYDNKGKRQUED-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.36, ALogP 4.51, HBA 4, HBD 2, PSA 83.85, QED 0.55
Compound (SMILES): Cc1cc2nc(Nc3ccc(C(C)(C)C)cc3)[nH]c2cc1C#N
InChIKey: ZMODJJYUAHGGIS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.4, ALogP 4.78, HBA 3, HBD 2, PSA 64.5, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3o2)cc1
InChIKey: RNEAYAHGULAXBV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 291.35, ALogP 4.74, HBA 4, HBD 1, PSA 61.85, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3s2)cc1
InChIKey: RAPWJZSTWZACFT-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 307.42, ALogP 5.21, HBA 4, HBD 1, PSA 48.71, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(Nc2cn3cc(C#N)ccc3n2)cc1
InChIKey: OAKZCBWDPYHGBN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Lance assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 290.37, ALogP 4.25, HBA 4, HBD 1, PSA 53.12, QED 0.77
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1Br
InChIKey: LFIQVKLNAVCFNU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.15, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1
InChIKey: HWXRSDPITDEWLJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 2.9, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1cc2ccccc2cc1Br
InChIKey: YECULULPGNFPCU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 294.15, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1
InChIKey: ZTABFUIHKCTRLV-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 294.15, ALogP 3.66, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN(C)C(=O)Oc1ccccc1Br
InChIKey: PCIRCFFLIKPEBG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.09, ALogP 2.51, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccc(OC(=O)N(C)C)c(Br)c1C
InChIKey: QNLVLMZLSNKLMO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 272.14, ALogP 3.13, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: ZPZNPECUUZEXEV-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 229.28, ALogP 3.21, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCc1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: LBDJEDUKOHTDSZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 243.31, ALogP 3.46, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCCc1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: JGMZQPWIRIRGRM-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 257.33, ALogP 3.85, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCCCc1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: CSRKIQBQFVCYTJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.36, ALogP 4.24, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CC(C)c1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: NPZOFNOALXUIKK-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 257.33, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1N
InChIKey: RTKUGSAPFGNDTB-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 230.27, ALogP 2.48, HBA 3, HBD 1, PSA 55.56, QED 0.77
Compound (SMILES): CC(=O)c1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: WDMYPXBONIHUIJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.29, ALogP 3.1, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): COC(=O)c1c(OC(=O)N(C)C)ccc2ccccc12
InChIKey: RBFZZNQZZOFBAN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 273.29, ALogP 2.69, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1C#N
InChIKey: UPWYPFYFJZLBFA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.77, HBA 3, HBD 0, PSA 53.33, QED 0.77
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1[N+](=O)[O-]
InChIKey: GYQBDCYPGKGMDN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.25, ALogP 2.81, HBA 4, HBD 0, PSA 72.68, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1ccc2ccccc2c1I
InChIKey: COWNAPYOCUBFTH-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 341.15, ALogP 3.5, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CNC(=O)c1ccc2c(Br)c(OC(=O)N(C)C)ccc2c1
InChIKey: NKFBZEZUTHZPHP-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 351.2, ALogP 3.02, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): CCCCCCCNC(=O)c1ccc2c(Br)c(OC(=O)N(C)C)ccc2c1
InChIKey: SNTXDCAUFNZZBA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.36, ALogP 5.36, HBA 3, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C(=O)NC3CC3)ccc2c1Br
InChIKey: LFMLEQKAIVQUGX-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.24, ALogP 3.55, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C(=O)NC3CCCC3)ccc2c1Br
InChIKey: FLBAGGNSZQRKAU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 405.29, ALogP 4.34, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C(=O)NC3CCCCCC3)ccc2c1Br
InChIKey: NPULQJZGBKKQID-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.35, ALogP 5.12, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C(=O)Nc3ccccc3)ccc2c1Br
InChIKey: VYTKCICYAFCVLL-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.27, ALogP 4.92, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C(=O)N(C)C)ccc2c1Br
InChIKey: GZHIDPJCSHIJGR-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.23, ALogP 3.36, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2c1Br
InChIKey: JGFFPLGTQOKUNJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.38, ALogP 4.63, HBA 4, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C#N)ccc2c1Br
InChIKey: UAAKFDBQMPFPGU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.16, ALogP 3.53, HBA 3, HBD 0, PSA 53.33, QED 0.81
Compound (SMILES): CCCc1ccc2c(Br)c(OC(=O)N(C)C)ccc2c1
InChIKey: AFPQAZWPWWDPDR-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 336.23, ALogP 4.62, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1Br
InChIKey: VQPLPUPLGWYUIL-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.04, ALogP 4.43, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(C#N)ccc2c1Cl
InChIKey: PWEUKDWFBCWWAN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.71, ALogP 3.43, HBA 3, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): CCCc1ccc2c(Cl)c(OC(=O)N(C)C)ccc2c1
InChIKey: ZTENGLLBTHEIKA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.78, ALogP 4.51, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): CN(C)C(=O)Oc1ccc2cc(Br)ccc2c1Cl
InChIKey: YCGUXMLDHNFWJZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 20 mins measured after 1 hr
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.59, ALogP 4.32, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Br)N1CCC1
InChIKey: OHYXLZXIFWCFIZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.16, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCNC(=O)Oc1ccc2ccccc2c1Br
InChIKey: VSEYUALMNQZXOG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.2, ALogP 4.49, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(C)NC(=O)Oc1ccc2ccccc2c1Br
InChIKey: GCBXSVPXIPEIOO-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.18, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2ccccc2c1Br
InChIKey: OOPCPJKZTLSHKR-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of human KIAA1363 expressed in 293T/17 cells using 2-thioacetyl MAGE as substrate preincubated for 4 hrs measured after 1 hr
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 356.22, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FHXBAFXQVZOILS-OETIFKLTSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing HEK-293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 513.7, ALogP 4.45, HBA 5, HBD 3, PSA 130, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VRMSCBRLZUCJBX-QXYWQCSFSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP1-expressing HeLa cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 528.58, ALogP 1, HBA 9, HBD 5, PSA 180.05, QED 0.34
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CS[C@H]12)c1csc(N)n1
InChIKey: BHXLLRXDAYEMPP-AKZFGVKSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 522.57, ALogP -3.16, HBA 13, HBD 4, PSA 205.1, QED 0.11
Compound (SMILES): CC(=O)Oc1c[nH]c2ccccc12
InChIKey: JBOPQACSHPPKEP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in OAT-expressing OK cells
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 175.19, ALogP 2.09, HBA 2, HBD 1, PSA 42.09, QED 0.67
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: MUOHJTRCBBDUOW-QXYWQCSFSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.51, ALogP 1.17, HBA 7, HBD 5, PSA 136.68, QED 0.46
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc([C@@](O)(CC)C(=O)O)c(CO)c(=O)n1C2
InChIKey: IRKZFHZUIBLGKU-QFIPXVFZSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 410.43, ALogP 1.87, HBA 7, HBD 4, PSA 132.88, QED 0.39
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NIJSNUNKSPLDTO-DJLDLDEBSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake in Xenopus laevis oocytes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 250.26, ALogP -0.35, HBA 7, HBD 3, PSA 106.42, QED 0.67
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GVGIRMXNFKCASG-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in Caco-2 cells
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.44, ALogP 1.39, HBA 7, HBD 3, PSA 165.1, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC[C@@H]1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: WIWAJXWQEXVLAU-QZEXFYLGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of ATPase activity (Verapamil) in membranes from CEM/VLB100 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 548.64, ALogP 4.54, HBA 8, HBD 1, PSA 99.32, QED 0.45
Compound (SMILES): C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZMITXKRGXGRMKS-HLUDHZFRSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.51, ALogP 3.79, HBA 4, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1
InChIKey: RJBKVKVYNJTHJS-DQSYDGHTSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88563
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicle from MRP3-expressing Sf9 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 475.52, ALogP 1.21, HBA 10, HBD 5, PSA 154.26, QED 0.35
Compound (SMILES): O=C1OC(c2ccc(OS(=O)(=O)O)cc2)(c2ccc(OS(=O)(=O)O)cc2)c2c(Br)ccc(Br)c21
InChIKey: AANIYWVYGNJWIU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Oat1-expressing LLC-PK1 cells
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 636.25, ALogP 4.04, HBA 8, HBD 2, PSA 153.5, QED 0.3
Compound (SMILES): Cl.FC(F)(F)c1ccc(N2CCNCC2)nc1Cl
InChIKey: FVDILXYXZAAJOS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 265.67, ALogP 2.16, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C[C@H](C[C@](O)(CC(=O)O)C1OC1(C)C)C1=C2C[C@H](O)[C@@H]3[C@H](CCC4C(C)(C)C(=O)CC[C@@]43C)[C@@]2(C)CC1
InChIKey: CPYFCYMXHGAZTF-WXYIYAPGSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay
Measurement: IC50 = 36180 nM (pChEMBL 4.440000057220459)
Descriptors: MW 516.72, ALogP 5.29, HBA 5, HBD 3, PSA 107.36, QED 0.33
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)cc1
InChIKey: ZOQCEVXVQCPESC-VMPITWQZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 192.21, ALogP 1.97, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HSNPMXROZIQAQD-FMXWRHKGSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in canalicular membrane vesicles from SD rat
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 563.78, ALogP 4.25, HBA 6, HBD 3, PSA 147.07, QED 0.35
Compound (SMILES): COc1cc(C(O)CNC(C)C)ccc1O
InChIKey: XXCCGRRUBBGZRE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 225.29, ALogP 1.43, HBA 4, HBD 3, PSA 61.72, QED 0.71
Compound (SMILES): Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PFKHLXIJSNUZDT-KAYWLYCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of Hydroxydoxorubicin efflux in K562/Adr cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 698.76, ALogP 6.87, HBA 10, HBD 0, PSA 124.34, QED 0.08
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NIKZPECGCSUSBV-HMAFJQTKSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.56, ALogP 1.8, HBA 7, HBD 4, PSA 133.52, QED 0.5
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JNWGQPIYYKVSGW-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 557.62, ALogP 2, HBA 10, HBD 5, PSA 202.34, QED 0.16
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SCIBOUZRPFCBFX-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in Caco-2 cells
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.44, ALogP 1.49, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2cc(/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc[n+]2CCO)C(C)(C)CCC1.[Cl-]
InChIKey: CQPMPGJOKFUPJS-KFKWWMHDSA-M
Target: Solute carrier organic anion transporter family member 1A4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35913
Assay: TP_TRANSPORTER: inhibition of Digoxin uptake in Xenopus laevis oocytes
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 592.93, ALogP 11, HBA 1, HBD 1, PSA 24.11, QED 0.2
Compound (SMILES): Cc1cc(C(=O)NC(CCC(=O)O)C(=O)O)cc(C)c1N(C)Cc1cnc2nc(N)nc(N)c2n1
InChIKey: CWNBTJBVWQVXSR-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 482.5, ALogP 0.89, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): CC(C)C(c1ccccc1)C(O)CC[N+]1(C)CCCCC1.[Br-]
InChIKey: CALMOSBYAPVNLT-UHFFFAOYSA-M
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in Xenopus laevis oocytes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.47, ALogP 3.81, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)CC(=O)O
InChIKey: MGTZNGICWXYDPR-ZJWHSJSFSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 527.67, ALogP 3.17, HBA 4, HBD 5, PSA 143.63, QED 0.3
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: OELDCURTHVZPPB-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 543.59, ALogP 1.61, HBA 10, HBD 5, PSA 202.34, QED 0.17
Compound (SMILES): Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN1CCN([C@@H]2c3ccccc3[C@@H]3[C@H](c4ccccc42)C3(F)F)CC1
InChIKey: ZPFVQKPWGDRLHL-WITOOOCMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 398.34 +/- 0.58 uM)
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 527.62, ALogP 5.21, HBA 5, HBD 1, PSA 48.83, QED 0.37
Compound (SMILES): COC(=O)n1cc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC2=O)c2ccccc21
InChIKey: NMJRWIHVPCKZOY-IKOGTUNBSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 668.75, ALogP 0.92, HBA 9, HBD 5, PSA 205.24, QED 0.28
Compound (SMILES): CCC(C)C(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: WTSUORVXGQZWOK-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 56900 nM (pChEMBL 4.25)
Descriptors: MW 438.49, ALogP 1.45, HBA 9, HBD 4, PSA 173.24, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](c2cccs2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KXUDUVUGZWJNHV-QEXRHJMMSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 650.76, ALogP 1.61, HBA 7, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): O=S(=O)(O)CC(S)CSSCC(S)S(=O)(=O)O
InChIKey: DTOFWAYNEZSATC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 360.55, ALogP 0.7, HBA 8, HBD 4, PSA 108.74, QED 0.22
Compound (SMILES): CCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIKey: GJSGYPDDPQRWPK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 0.1 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 298.58, ALogP 6.56, HBA 0, HBD 0, PSA 0, QED 0.22
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: FDCINQSOYQUNKB-XVYLQWLCSA-N
Target: Solute carrier organic anion transporter family member 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P46720
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells
Measurement: Ki = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 332.48, ALogP 4.53, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZBJNAHVLKNFOPP-GAGJGVLVSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of BQ-123 uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 628.77, ALogP 4.49, HBA 4, HBD 6, PSA 159.42, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2nc(-c3ncccn3)nc(OCCO)c2Cc2ccccc2O)cc1
InChIKey: QOGJFOURIDFEQJ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicle from Bsep-expressing Sf9-cell
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 535.63, ALogP 3.7, HBA 9, HBD 3, PSA 147.42, QED 0.29
Compound (SMILES): Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cn2C1CC1
InChIKey: XFRNDEMKHRYQIZ-NWHISXNDSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 535.53, ALogP -0.37, HBA 11, HBD 5, PSA 170.79, QED 0.32
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc([C@@](O)(CC)C(=O)O)c(CO)c(=O)n1C2
InChIKey: DCYPPLWVDXGNOW-XIFFEERXSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 604.7, ALogP 3.61, HBA 9, HBD 3, PSA 145.43, QED 0.29
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1C
InChIKey: RTKGVHMAOQXJSZ-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 482.5, ALogP 0.97, HBA 10, HBD 5, PSA 210.54, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O
InChIKey: BGGYAYMMFYBWEX-HXDOPMNESA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.66, ALogP 4.49, HBA 5, HBD 4, PSA 123.93, QED 0.12
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)c(CCC(=O)O)c2C)NC1=O
InChIKey: ARBDURHEPGRPSR-XHVNDKKUSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of LTC4 uptake (LTC4: 0.05 uM) in bile canalicular membranes from Wistar rat
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 760.8, ALogP 1.88, HBA 10, HBD 9, PSA 260.6, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2.Cl
InChIKey: IQOJZZHRYSSFJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.65, ALogP 5.56, HBA 6, HBD 2, PSA 92.89, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLVWZDCWCRWVFM-KSRHSBLNSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in canalicular membrane vesicles from SD rat
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 579.78, ALogP 3.22, HBA 7, HBD 4, PSA 167.3, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIKey: DKCMLZRPNSABAR-QMMMGPOBSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35956
Assay: TP_TRANSPORTER: inhibition of PAH uptake in Xenopus laevis oocytes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 329.29, ALogP 1.18, HBA 7, HBD 2, PSA 152.68, QED 0.43
Compound (SMILES): Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: MTCJRDKAPLOLHD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70127
Assay: TP_TRANSPORTER: inhibition of Taurocholate uptake (Taurocholate: 1 uM) in liver canalicular membrane vesicle from male rat
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.61, ALogP 3.85, HBA 8, HBD 2, PSA 128.23, QED 0.52
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(O)c(S(=O)(=O)O)c1)c1ccc(O)c(S(=O)(=O)O)c1)C(=O)NCC(=O)O)C(=O)O
InChIKey: CYAIUPAWEHSTCA-KBPBESRZSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63120
Assay: TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1020.46
Compound (SMILES): CCCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: XAAOGZMKEJNHLW-HOTGVXAUSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: TP_TRANSPORTER: inhibition of GSSG uptake in membrane vesicle from MRP1-expressing HeLa cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.6, ALogP 1.74, HBA 6, HBD 5, PSA 158.82, QED 0.19
Compound (SMILES): CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC
InChIKey: DTIFFPXSSXFQCJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in OCT1-expressing HeLa cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.69, ALogP 8.12, HBA 0, HBD 0, PSA 0, QED 0.15
Compound (SMILES): CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.[Cl-]
InChIKey: QOYNJNDPPQNAPL-UHFFFAOYSA-M
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63089
Assay: TP_TRANSPORTER: inhibition of TEA uptake (in the absence of bicarbonate) (TEA: 20 uM) in OCT1-expressing HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.49, ALogP 4.35, HBA 2, HBD 0, PSA 19.48, QED 0.64