lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: DDMRLRAWRUJYNZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: VZABYWQCSHQAKX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: VHKSBRCYWXHCJN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nnc2-c2ccccc2)nc1OC
InChIKey: KZINBRKBWMRIRW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIKey: XCQCUCGCJIZYMG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.52, ALogP 5.07, HBA 5, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)nc1OC
InChIKey: WHZWFYAFOHLVJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.51, ALogP 4.6, HBA 8, HBD 1, PSA 112.26, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2sc(-c3cncc(C)c3)nc2-c2cccc(F)c2)nc1OC
InChIKey: QOVRVPPOUBJAPI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 464.52, ALogP 4.66, HBA 7, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2F)nc1OC
InChIKey: UNLHGMHBQYXFKE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC
InChIKey: WLCJVFXNGJWJGY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccn2)nc1OC
InChIKey: FZPFVKGNKBZUEW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnccn2)nc1OC
InChIKey: OJJNSRCTOROYOQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccnnc2)nc1OC
InChIKey: RFGLOWYLXMEGML-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC
InChIKey: UJMDATBPVONIEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 1, PSA 99.12, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCOCC2)nc1OC
InChIKey: UVTFIBZHHOMFBJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 449.51, ALogP 2.63, HBA 8, HBD 1, PSA 98.7, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCCC2)nc1OC
InChIKey: PETCVTGFELAAJK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.51, ALogP 3.39, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCC2)nc1OC
InChIKey: XAASINBHSOGOIV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.49, ALogP 3, HBA 7, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnn(C)c2)nc1OC
InChIKey: NEZSNFBWSKANAD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.5, ALogP 3.19, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC
InChIKey: VSOUDUXMPUHJEU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408V mutant expressed in CHO cells by topcount analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 447.52, ALogP 3.92, HBA 8, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC
InChIKey: CKTWQGHVNRYNCM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor expressed in CHO cell membranes by scintillation counting analysis
Measurement: Ki = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.91, ALogP 4.2, HBA 7, HBD 1, PSA 99.12, QED 0.44
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-QCOJBMJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-DXSZVSTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-DYIJDPQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-QCOJBMJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-DXSZVSTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-DYIJDPQUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-HVTWWXFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-VYJAJWGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-FSGKZVOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-WKWVNEEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-HVTWWXFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-VYJAJWGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-FSGKZVOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-WKWVNEEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZONVRCHWVAMMPD-CYDGBPFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZONVRCHWVAMMPD-ZDEQEGDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: LLVCUQIVCLXJTM-CYDGBPFRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: LLVCUQIVCLXJTM-ZDEQEGDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from guinea pig cerebellum KOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): COc1ccc(-c2n[nH]c(=O)c3[nH]c4ccc(OC)cc4c23)cc1
InChIKey: IPDBYSDTJNQVBN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.09, HBA 4, HBD 2, PSA 80, QED 0.61
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(-c4ccc(C(F)(F)F)cc4)c3c2c1
InChIKey: GYKQPSTUXUKXHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 359.31, ALogP 4.1, HBA 3, HBD 2, PSA 70.77, QED 0.57
Compound (SMILES): COc1ccc2[nH]c3c(=O)[nH]nc(-c4ccco4)c3c2c1
InChIKey: MQTOHMJPTGWEHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.67, HBA 4, HBD 2, PSA 83.91, QED 0.59
Compound (SMILES): COc1ccc(Nc2cc(-c3ccccc3)n[nH]c2=O)cc1
InChIKey: KNPCJBBPGLSPLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 3.19, HBA 4, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(Nc2cc(-c3ccco3)n[nH]c2=O)cc1
InChIKey: JIXGYHBINUZFAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.78, HBA 5, HBD 2, PSA 80.15, QED 0.77
Compound (SMILES): COc1ccc(Nc2cc(-c3ccncc3)n[nH]c2=O)cc1
InChIKey: PWGYOOFZRYVRNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.58, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): O=C(CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIKey: VIYBXSHWCILBRJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 131.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 437.88, ALogP 4.23, HBA 7, HBD 4, PSA 116.24, QED 0.24
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIKey: LTEZJVVFQABZMX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 35.89 nM (pChEMBL 7.449999809265137)
Descriptors: MW 451.91, ALogP 4.62, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO
InChIKey: ZXJHYOIIXXSNSW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 13.36 nM (pChEMBL 7.869999885559082)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIKey: ZVHADTUWBRWMOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 40.84 nM (pChEMBL 7.389999866485596)
Descriptors: MW 501.92, ALogP 5.5, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2s1)NO
InChIKey: BXUIZRKTJJACRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using (Ac)-Lys-Tyr-Lys(-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 21.67 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.95, ALogP 5.89, HBA 7, HBD 4, PSA 116.24, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)cc3F)ncnc2s1)NO
InChIKey: PPXTXDUSJLDZRW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 7.88 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.48, ALogP 4.5, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Cl)cc3F)ncnc2s1)NO
InChIKey: WKCZRNVEACWJKB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2s1)NO
InChIKey: AWUBCNWTTSNGNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 510.39, ALogP 5.12, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(I)cc3F)ncnc2s1)NO
InChIKey: YYYWGOIDHZOMLE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 557.39, ALogP 4.96, HBA 7, HBD 4, PSA 116.24, QED 0.12
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2s1)NO
InChIKey: PQINGOHEJWBSSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.94, ALogP 5.01, HBA 7, HBD 4, PSA 116.24, QED 0.19
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3cccc(Cl)c3)ncnc2s1)NO
InChIKey: WYJOPOYGFFPCNY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 447.95, ALogP 4.87, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc2c(Nc3ccccc3)ncnc2s1)NO
InChIKey: BOQDNXZMJWXXNB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 26.99 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.48, ALogP 3.83, HBA 7, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccccc3)ncnc2s1)NO
InChIKey: KNLORBGMXXAZTA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 12.04 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.5, ALogP 4.22, HBA 7, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1
InChIKey: DNYZBTWQVHVQBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 19.68 nM (pChEMBL 7.710000038146973)
Descriptors: MW 413.5, ALogP 4.14, HBA 7, HBD 4, PSA 116.24, QED 0.24
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: OZKTZUXQFQDGJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 427.53, ALogP 4.53, HBA 7, HBD 4, PSA 116.24, QED 0.21
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1C
InChIKey: ZVGOWTOAXUNEFF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.53, ALogP 4.45, HBA 7, HBD 4, PSA 116.24, QED 0.23
Compound (SMILES): Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1C
InChIKey: WWCLRNJDXKXZEO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 11.43 nM (pChEMBL 7.940000057220459)
Descriptors: MW 441.56, ALogP 4.84, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): CCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1
InChIKey: MAZCUQLVBKCRPA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 43.16 nM (pChEMBL 7.369999885559082)
Descriptors: MW 484.63, ALogP 5.07, HBA 8, HBD 4, PSA 119.48, QED 0.15
Compound (SMILES): CCN(CC)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1F
InChIKey: GSCRFUFFHMGRAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 502.62, ALogP 5.2, HBA 8, HBD 4, PSA 119.48, QED 0.14
Compound (SMILES): CN(C)c1ccc(Nc2ncnc3sc(NC(=O)CCCCCCC(=O)NO)cc23)cc1F
InChIKey: IQOZSKJJVIOKRL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 474.56, ALogP 4.42, HBA 8, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(O[C@H]4CCOC4)c(Cl)c3)ncnc2s1)NO
InChIKey: DHVTZWIWZWPIFU-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 534.04, ALogP 5.04, HBA 9, HBD 4, PSA 134.7, QED 0.14
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCCC4)c(F)c3)ncnc2s1)NO
InChIKey: RPWRDYIMQCEIAX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.63, ALogP 5.35, HBA 8, HBD 4, PSA 119.48, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)c(F)c3)ncnc2s1)NO
InChIKey: FUOGGOBDJMJPGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 9.28 nM (pChEMBL 8.029999732971191)
Descriptors: MW 500.6, ALogP 4.96, HBA 8, HBD 4, PSA 119.48, QED 0.17
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(N4CCCC4)cc3)ncnc2s1)NO
InChIKey: CGOZNYVUQNCAIG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 482.61, ALogP 4.82, HBA 8, HBD 4, PSA 119.48, QED 0.18
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2c(Cl)ncnc2s1)NO
InChIKey: RKLDLQANLIKPNV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full length HDAC6 using (Boc-Lys (-acetyl)-AMC substrate after 30 mins
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.84, ALogP 3.13, HBA 6, HBD 3, PSA 104.21, QED 0.29
Compound (SMILES): O=[N+]([O-])c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VSWDTAUHSHNDKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of purified human N-terminal His-tagged PK-M2 by LDH-coupled continuous assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 305.34, ALogP 4.34, HBA 2, HBD 2, PSA 74.72, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@@H]5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C4)cc3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIKey: MAKVXIUNQHYAPX-UPKUDDMJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1107.41
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: IKNZTCAURQRTCY-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: MWPKBYPHINXLGS-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: AIHHSLLQSRUQIA-ISLYRVAYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulatory activity at P-gp assessed as doxorubicin IC50 in human K562 cells at 1 uM after 72 hrs by MTT assay (Rvb doxorubicin alone IC50 = 0.023 +/- 0.004 uM)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 599.72, ALogP 6.92, HBA 8, HBD 0, PSA 83.53, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(C(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: DQVUCDBOFDTXMU-LALXJTNGSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 624.64, ALogP 6.75, HBA 7, HBD 1, PSA 85.28, QED 0.08
Compound (SMILES): O=C(C[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5)NCc1ccccc1
InChIKey: KOJNFNUNONTHEO-MYIIYREOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): O=C1C[C@@H]2N(CN1Cc1ccccc1)[C@@]13CC[C@]2(O)C2Oc4c(O)ccc5c4C21CCN(CC1CC1)C3C5
InChIKey: VBFLGDLOFOLPOG-HWRSHNTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 513.64, ALogP 2.77, HBA 6, HBD 2, PSA 76.48, QED 0.66
Compound (SMILES): O=C(C[C@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5)NCc1ccccc1
InChIKey: KOJNFNUNONTHEO-WHGNQHRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 501.63, ALogP 2.37, HBA 6, HBD 4, PSA 94.06, QED 0.49
Compound (SMILES): O=C1C[C@H]2N(CN1Cc1ccccc1)[C@@]13CC[C@]2(O)C2Oc4c(O)ccc5c4C21CCN(CC1CC1)C3C5
InChIKey: VBFLGDLOFOLPOG-PUKDPIPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 513.64, ALogP 2.77, HBA 6, HBD 2, PSA 76.48, QED 0.66
Compound (SMILES): Oc1ccc2c3c1OC1C34CCN(CC3CC3)C(C2)[C@]42CC[C@@]1(O)C=N2
InChIKey: BCCHLIMVXZLMOY-MZLSZBLOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.43, ALogP 1.78, HBA 5, HBD 2, PSA 65.29, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: UDWHXUFQPRIEMX-CYHLOYCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 471.56, ALogP 2.79, HBA 6, HBD 3, PSA 94.39, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: MMNHYWPAMYAKGY-SIOBRPEXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 485.58, ALogP 2.47, HBA 6, HBD 3, PSA 94.39, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: HKIHGXVMQLQUIN-LBWTYPISSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 499.61, ALogP 2.51, HBA 6, HBD 3, PSA 94.39, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: KQCZRKVLDBJORC-YRQYNMHBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
InChIKey: KQCZRKVLDBJORC-KLGLPFMUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 487.6, ALogP 1.98, HBA 6, HBD 4, PSA 94.06, QED 0.52
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2)cc(OC)c1OC
InChIKey: WFZZPLAPENBNIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.5, ALogP 3.85, HBA 6, HBD 1, PSA 55.85, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC
InChIKey: BHUXVRVMMYAXKN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccnc2ccccc12
InChIKey: DRLYQGOJGGELFQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1-c1ccnc2ccccc12
InChIKey: OWGBNDVAAXWRCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cccc2ncccc12
InChIKey: DXOUGEWPGDMNOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 381.48, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.56
Compound (SMILES): COc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)cc(OC)c1OC
InChIKey: OTMZESJOOWWVGH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.52, ALogP 3.5, HBA 8, HBD 1, PSA 73.15, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
InChIKey: HCVDCGIODJNTBK-XXBGQOOISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 710.84, ALogP 4.29, HBA 8, HBD 4, PSA 174.64, QED 0.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc7ccc(O)cc7)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MRLIFJCZAUTLHT-MEUAIOMFSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr followed by wash out measured after 48 hrs by prime/wash assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3792.26
Compound (SMILES): C=CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCc5cn(CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc6cnc[nH]6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6ccc(O)cc6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O)nn5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: PVHRDHQISONLPC-WHKHFNMHSA-N
Target: GP41 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76270
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells compound preincubated for 1 hr followed by wash out measured after 48 hrs by prime/wash assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 4002.54
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIKey: HDAYFSFWIPRJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 392.89, ALogP 5.65, HBA 3, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIKey: HWIMBWAXFAEZQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in HEK293 cells after 1 hr by scintillation counting
Measurement: EC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.46, ALogP 4.86, HBA 4, HBD 2, PSA 81.05, QED 0.67
Compound (SMILES): COc1cc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)cnc2N)cc(OC)c1OC
InChIKey: ZPKLGSLFCKFOCY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.5, ALogP 3.4, HBA 7, HBD 2, PSA 112.77, QED 0.59
Compound (SMILES): COc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(OC)c1OC
InChIKey: CGAOZJWPBAWCGJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
InChIKey: SJOCBUINMBQCTH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.51, ALogP 3.43, HBA 7, HBD 2, PSA 81.87, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc1OC
InChIKey: YDGAIFLOOACQIQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 2, PSA 72.64, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: ZRCZZPPDWCVIOL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.49, ALogP 3.42, HBA 6, HBD 2, PSA 72.64, QED 0.7
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: KJNIOOMNMIFBHV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.46, ALogP 3.42, HBA 5, HBD 2, PSA 63.41, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(c1)OCCO2
InChIKey: VSJMBQDPKOGFLY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 388.47, ALogP 3.18, HBA 6, HBD 2, PSA 72.64, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: RKDQGZMGXVSYJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 388.52, ALogP 4.19, HBA 5, HBD 2, PSA 63.41, QED 0.69
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1Cl
InChIKey: HTNAMLRIFFJKLH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 394.91, ALogP 4.07, HBA 5, HBD 2, PSA 63.41, QED 0.7
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1C
InChIKey: HXLKCKQQCOPUIT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta1-induced TGFbeta type 1 ALK5 in HEK293T cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.49, ALogP 3.72, HBA 5, HBD 2, PSA 63.41, QED 0.73
Compound (SMILES): CNC1(C)[C@H]2CC[C@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-VFXVZZSQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Non-competitive antagonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@@H]1CNC[C@H]2C1
InChIKey: RNOBTWYQAWEZHH-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Partial agonist activity at rat alpha3beta4 nAChR
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 227.23, ALogP 2.88, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1cncc(N2CCCNCC2)c1
InChIKey: LYMBELAAKZROPC-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Partial agonist activity at alpha1 nAChR (unknown origin)
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 211.7, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cc1Cl
InChIKey: QNGMWIGUDUIKOI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro Assay: HEK 293 cells stably transfected with either Nav 1.7 or with Nav 1.5 were recorded in population patch-clamp mode with the IonWorks® Quattro automated electrophysiology system in accordance with the manufacturer's specifications (Molecular Devices, LLC, Sunnyvale, Calif.). Sodium channel currents were measured in response to a train of depolarizations that induced successively greater inactivation. Cells were held at −110 mV for three seconds (Nav 1.7) or half a second (Nav 1.5) from a holding voltage of −15 mV, then put through a series of 26 pulses of 150 msec duration to −20 mV at a frequency of 5 Hz. Cells were then left unclamped for a period of 3 to 8 minutes while a single concentration of test compound was added. Cells were then reclamped and put through the same voltage protocol. Current at the end of the 26th pulse to −20 mV was subtracted from the peak current evoked by the 26th pulse to −20 mV to correct for leak current.
Measurement: IC50 = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.89, ALogP 4.54, HBA 7, HBD 1, PSA 84.42, QED 0.59