lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1oc2ccc(O)cc2c1C(=O)c1ccc(O)cc1
InChIKey: CGUSGHJDNCSDGH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCc1cc2c(C(=O)c3ccc(O)cc3)c(OC)ccc2o1
InChIKey: LHERBIKYHCYIHY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.32, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCc1cc2cc(OC)cc(C(=O)c3ccc(O)cc3)c2o1
InChIKey: NUSSJLGJGOSWJM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 33650 nM (pChEMBL 4.46999979019165)
Descriptors: MW 296.32, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCc1oc2cc(OC)ccc2c1C(=O)c1ccc(O)cc1
InChIKey: XCFYYKUFGSFYAK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 296.32, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCc1oc2cc(O)ccc2c1C(=O)c1ccc(O)cc1
InChIKey: DWFUZQVYEKONJB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCc1cc2c(C(=O)c3ccc(O)cc3)cc(OC)cc2o1
InChIKey: YIXPBSTVHQMVCU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 19690 nM (pChEMBL 4.710000038146973)
Descriptors: MW 296.32, ALogP 3.94, HBA 4, HBD 1, PSA 59.67, QED 0.74
Compound (SMILES): CCc1cc2c(C(=O)c3ccc(O)cc3)ccc(O)c2o1
InChIKey: XZTGPYIPBPYERP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.3, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CCc1oc2ccc(OC)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: LAENDNBFKZKHLA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 454.11, ALogP 5.47, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCc1oc2ccc(O)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: QWHPIJVTUFQZOL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCc1cc2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(OC)ccc2o1
InChIKey: NGZJITNNZBCMAC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 454.11, ALogP 5.47, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCc1cc2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(O)ccc2o1
InChIKey: YITFEEBAJYNNQY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCc1cc2cc(OC)cc(C(=O)c3cc(Br)c(O)c(Br)c3)c2o1
InChIKey: MHJPBRVMZNMALE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 454.11, ALogP 5.47, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCc1cc2cc(O)cc(C(=O)c3cc(Br)c(O)c(Br)c3)c2o1
InChIKey: JUZGIOQCYDKOQF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.09, ALogP 5.16, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CCc1oc2cc(OC)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: XQZPJZLYNLGNAL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.11, ALogP 5.47, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCc1oc2cc(O)c(Br)cc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: PWXOHBHYWAQZIE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 518.98, ALogP 5.92, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CCc1cc2c(C(=O)c3cc(Br)c(O)c(Br)c3)cc(Br)c(O)c2o1
InChIKey: FIFWKTSDYCQKQO-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 518.98, ALogP 5.92, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CCc1oc2cc(Br)c(O)c(Br)c2c1C(=O)c1ccc(OC)cc1
InChIKey: OEIDCTZVNBXZMD-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 23460 nM (pChEMBL 4.630000114440918)
Descriptors: MW 454.11, ALogP 5.47, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCc1oc2c(Br)c(O)c(Br)cc2c1C(=O)c1ccc(OC)cc1
InChIKey: LRIKJKQEONMJCX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.11, ALogP 5.47, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CCc1cc2c(C(=O)c3ccc(OC)cc3)cc(Br)c(O)c2o1
InChIKey: OUIKBAUKQYEGQB-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of [14C]-labelled urate uptake after 60 mins by liquid scintillation counting
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.22, ALogP 4.7, HBA 4, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): Cc1sc(NC(=O)Cc2cccc3ccccc23)c(C(N)=O)c1C
InChIKey: WKFBSIRAGVAYFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.43, ALogP 3.8, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12
InChIKey: ICJXNYNODFQPAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.35, ALogP 3.12, HBA 2, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1sccc1C(=O)O
InChIKey: RLTODRKCBCUMET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 3.78, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COC(=O)c1ccsc1NC(=O)Cc1cccc2ccccc12
InChIKey: IBBXTUOKQDXWMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.39, ALogP 3.87, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): N#Cc1ccsc1NC(=O)Cc1cccc2ccccc12
InChIKey: SGXPXUMVKUFTCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 3.95, HBA 3, HBD 1, PSA 52.89, QED 0.79
Compound (SMILES): Cc1csc(NC(=O)Cc2cccc3ccccc23)c1C(N)=O
InChIKey: KMARHCWKVIGFTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.41, ALogP 3.49, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): Cc1cc(C(N)=O)c(NC(=O)Cc2cccc3ccccc23)s1
InChIKey: YULKUSFUCGNVKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 324.41, ALogP 3.49, HBA 3, HBD 2, PSA 72.19, QED 0.77
Compound (SMILES): CN(C)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WRGOSJVRKURGMQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.84, ALogP 3.2, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN(C)CCCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: SAKVKDBLCRHLAV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 355.87, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: MBVVVQZOMZFVJF-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: UJMUXUJLIHKBEA-MRXNPFEDSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.43, ALogP 2.79, HBA 5, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CCOc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: URSKGEZFWCRYMD-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.49, ALogP 3.48, HBA 5, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DCGYGKIBQOAKTB-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: HTHMMDLGLVQHEM-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(C)(C)C)cc2)c2ccccc2c1=O
InChIKey: DXZJJDOMGLPHDI-HXUWFJFHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.54, ALogP 4.38, HBA 4, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): COC(=O)c1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1
InChIKey: SHXAAVWRLZPGKQ-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.47, ALogP 2.87, HBA 6, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIKey: AIQKTJZHRRQKTE-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.44, ALogP 2.78, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(F)c2)c2ccccc2c1=O
InChIKey: CJMVJEMHSLDPMO-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.43, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2cccc(Cl)c2)c2ccccc2c1=O
InChIKey: YEFYNZHDZSJWCN-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIKey: JWDZDXFXHWMSGR-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): Cc1cccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)c1
InChIKey: YMFHXRKTKHBRIX-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 347.46, ALogP 3.39, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIKey: GFOPLENUCATIPC-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.42, ALogP 3.36, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3C)c(=O)c3ccccc23)cc1OC
InChIKey: YVEQOJSJKIAGFC-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.49, ALogP 3.1, HBA 6, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(CC2CCCCC2)c2ccccc2c1=O
InChIKey: IGZMIXBCHNOMPG-QGZVFWFLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.48, ALogP 3.61, HBA 4, HBD 0, PSA 38.13, QED 0.85
Compound (SMILES): CN1CCC[C@@H]1Cn1nc(CCc2ccccc2)c2ccccc2c1=O
InChIKey: VHHWNRROUCRXSK-GOSISDBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.46, ALogP 3.28, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCCCCc1nn(C[C@H]2CCCN2C)c(=O)c2ccccc12
InChIKey: ZAIFESHMEUUZQE-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 313.45, ALogP 3.22, HBA 4, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CN1CCC[C@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: WYRUGBCTQBZIHO-KRWDZBQOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 367.88, ALogP 3.73, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CN1CCC(Cn2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OIZYYUJMNZAXNN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.88, ALogP 3.59, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CN1CCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIKey: FRUMSZUUBXPHHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.88, ALogP 3.91, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CN1CCCC1CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: HNLNXYUSMGCHFW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 381.91, ALogP 4.13, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): CN1CCCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)C1
InChIKey: OEYDBWKMXFZENQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.91, ALogP 4.3, HBA 4, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(Cc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: QYAXGGUCDQSHIT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 613.25, ALogP 7.51, HBA 6, HBD 0, PSA 50.6, QED 0.17
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: BXUKKRHEMKVWOY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 627.27, ALogP 7.56, HBA 6, HBD 0, PSA 50.6, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: REXVRCXDIWIKGL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 641.3, ALogP 7.95, HBA 6, HBD 0, PSA 50.6, QED 0.15
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
InChIKey: QLOCEFPHCAKSLE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 655.33, ALogP 8.34, HBA 6, HBD 0, PSA 50.6, QED 0.14
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1CCNCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: UUYDLXMNWLLYQV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 601.24, ALogP 6.9, HBA 6, HBD 1, PSA 59.39, QED 0.15
Compound (SMILES): CN(CCCCc1ccc(OCCCN2CCCCCC2)cc1)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: QQERDUJEEYWVED-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 615.26, ALogP 7.24, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UUWRZZSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): COc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
InChIKey: AWKFJGDSZGEFRY-UUWRZZSWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 636.88, ALogP 7.13, HBA 7, HBD 0, PSA 59.83, QED 0.13
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: IMKMPTLRTHMERW-MGBGTMOVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 622.85, ALogP 6.83, HBA 7, HBD 1, PSA 70.83, QED 0.16
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: GQWSXILTLUTBAJ-PGUFJCEWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in intact CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization at 100 nM after 30 mins by FLIPR assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 655.33, ALogP 8.16, HBA 6, HBD 0, PSA 50.6, QED 0.12
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1
InChIKey: YANGEESWIGIKOP-UMSFTDKQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human adrenergic Alpha-1B receptor expressed in rat intact fibroblasts
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 641.3, ALogP 7.77, HBA 6, HBD 0, PSA 50.6, QED 0.13
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(F)cc2F)c(=O)n(O)c1=O
InChIKey: NWAAHOOTCGCQRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.42, ALogP 3.41, HBA 6, HBD 1, PSA 73.46, QED 0.6
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2cccc(Cl)c2F)c(=O)n(O)c1=O
InChIKey: FNVKJUKZYUOHQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.88, ALogP 3.93, HBA 6, HBD 1, PSA 73.46, QED 0.57
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(F)cc2)c(=O)n(C)c1=O
InChIKey: GSKSPIMUCMVHNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 396.46, ALogP 3.57, HBA 5, HBD 0, PSA 53.23, QED 0.61
Compound (SMILES): COn1c(=O)c(C(C)C)c(Cc2ccccc2)n(COCc2ccc(F)cc2)c1=O
InChIKey: RZLCKONSWTYTTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.46, ALogP 3.1, HBA 6, HBD 0, PSA 62.46, QED 0.57
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: CRYXRWXQULHXMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.46, ALogP 3.32, HBA 6, HBD 1, PSA 73.46, QED 0.46
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCCCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: DTRULQHTFNELBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.52, ALogP 4.1, HBA 6, HBD 1, PSA 73.46, QED 0.38
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(CCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: SABKQJJDOIEPBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 382.44, ALogP 3.34, HBA 5, HBD 1, PSA 64.23, QED 0.67
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(CCCc2ccc(F)cc2)c(=O)n(O)c1=O
InChIKey: SEFURGDSFUQZOB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.46, ALogP 3.73, HBA 5, HBD 1, PSA 64.23, QED 0.62
Compound (SMILES): NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)s1
InChIKey: YWFREWGYNPFNLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.38, ALogP 3.18, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc2ccccc12
InChIKey: WLVZRJYQGCXLLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.38, ALogP 3.18, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccccc1
InChIKey: CSABNWQJUIIBBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 260.32, ALogP 2.03, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccccc1
InChIKey: YIEFAXKYWGGKEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 246.29, ALogP 2.1, HBA 3, HBD 2, PSA 72.19, QED 0.87
Compound (SMILES): NC(=O)c1ccsc1NC(=O)/C=C/c1ccccc1
InChIKey: CLUSFDKWTZDWSV-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 2.5, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): COc1ccc2c(CC(=O)Nc3sccc3C(N)=O)c(Br)ccc2c1
InChIKey: DZCXXVGMDFESDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.3, ALogP 3.95, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CC(=O)Nc1sccc1C(N)=O
InChIKey: ARSMPAXBBRKQNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.3, ALogP 3.95, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc2ccccc2c1
InChIKey: IXVMBCBDOWHDQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 310.38, ALogP 3.18, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccs1
InChIKey: NPPQOOAIZHLAMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 266.35, ALogP 2.09, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cc1cc(C)cc(CC(=O)Nc2sccc2C(N)=O)c1
InChIKey: DXUHHRPREFMGHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 288.37, ALogP 2.65, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: DJINZTNHFHWYFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.46, ALogP 4.93, HBA 3, HBD 2, PSA 72.19, QED 0.43
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1nc(-c2cccs2)cs1
InChIKey: WTZFNLYUBGXNSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 349.46, ALogP 3.21, HBA 6, HBD 2, PSA 85.08, QED 0.74
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)OCCO2
InChIKey: NVIOJYZRUWJFJF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.35, ALogP 1.8, HBA 5, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc2c(c1)OCO2
InChIKey: DNTZWULJNGOBHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 304.33, ALogP 1.76, HBA 5, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): CC(C)Cc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: CYFUYHSAMCQQKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 316.43, ALogP 3.23, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc(-c2ccccc2)n1
InChIKey: CWWYRHHJRQZVQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 343.43, ALogP 3.15, HBA 5, HBD 2, PSA 85.08, QED 0.75
Compound (SMILES): COc1ccc(C)cc1CC(=O)Nc1sccc1C(N)=O
InChIKey: NAFDRMZIZLORDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 304.37, ALogP 2.35, HBA 4, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1coc2ccccc12
InChIKey: AHRGTMBUCPEHGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.34, ALogP 2.77, HBA 4, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1nc2ccccc2[nH]1
InChIKey: PAPCWSGTTUZBER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.34, ALogP 1.9, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12
InChIKey: ZZKGJVRSUVIYIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Binding affinity to JNK1 in presence of ATP
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.41, ALogP 3.24, HBA 4, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccccc1Cl
InChIKey: WNLBIMPLTJDLBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.76, ALogP 2.68, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc(Cl)c1
InChIKey: QPOVGDMSPAMLNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 294.76, ALogP 2.68, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(Cl)cc1
InChIKey: RBCCEOSBOXUWNQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 294.76, ALogP 2.68, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccccc1F
InChIKey: QHNVAEBXCSBSPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 278.31, ALogP 2.17, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc(F)c1
InChIKey: JLXHRQMIRDSNTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 278.31, ALogP 2.17, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(F)cc1
InChIKey: PGDUUMGVWYSNAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 278.31, ALogP 2.17, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccccc1Br
InChIKey: GLSYMXTYIOKMIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 339.21, ALogP 2.79, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc(Br)c1
InChIKey: CSXFDKQRKJACDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 339.21, ALogP 2.79, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(Br)cc1
InChIKey: KLTMLZARACKAMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.21, ALogP 2.79, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccccc1I
InChIKey: HIVANCGVXVVVLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.21, ALogP 2.63, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc(I)c1
InChIKey: FTOMPYNWHHBPMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.21, ALogP 2.63, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): COc1ccccc1CC(=O)Nc1sccc1C(N)=O
InChIKey: MCTCPSJGOIOAAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 290.34, ALogP 2.04, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): COc1cccc(CC(=O)Nc2sccc2C(N)=O)c1
InChIKey: YLZQQPSLEOFYLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 290.34, ALogP 2.04, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): COc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: CPJNUNGMFBLYEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.34, ALogP 2.04, HBA 4, HBD 2, PSA 81.42, QED 0.88
Compound (SMILES): Cc1ccccc1CC(=O)Nc1sccc1C(N)=O
InChIKey: FQDXXHCGXFEVSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 274.35, ALogP 2.34, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Cc1cccc(CC(=O)Nc2sccc2C(N)=O)c1
InChIKey: UIQLLVKZAAVHOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 274.35, ALogP 2.34, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Cc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: HELBQDWLBWBMNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.35, ALogP 2.34, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc([N+](=O)[O-])c1
InChIKey: NGKJMEKANGAGCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.32, ALogP 1.94, HBA 5, HBD 2, PSA 115.33, QED 0.65
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: MUDNJWGSAXFGFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.31, ALogP 3.05, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: ZCMTUKXYOWFLGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 328.31, ALogP 3.05, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: PDFZLTDPKVADIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.31, ALogP 2.93, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): N#Cc1cccc(CC(=O)Nc2sccc2C(N)=O)c1
InChIKey: GMBDAYLHSGIEMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 285.33, ALogP 1.9, HBA 4, HBD 2, PSA 95.98, QED 0.9
Compound (SMILES): N#Cc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: VVMAZRMTDBEEOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 285.33, ALogP 1.9, HBA 4, HBD 2, PSA 95.98, QED 0.9
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: KGZOZXCLJKUXLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 302.4, ALogP 3.15, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CCOc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1
InChIKey: RYUWCWCMMIGWJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 304.37, ALogP 2.43, HBA 4, HBD 2, PSA 81.42, QED 0.86
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cc(F)cc(F)c1
InChIKey: MWSLFIWHPXLSRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 296.3, ALogP 2.31, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(F)c(F)c1
InChIKey: YSRVSAQXCSBXCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 296.3, ALogP 2.31, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1ccc(F)cc1F
InChIKey: ZUOWCJWZQXQLAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 296.3, ALogP 2.31, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1c(F)cccc1F
InChIKey: PPKDPHLPNBUSAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 296.3, ALogP 2.31, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1cc(F)ccc1F
InChIKey: ZPNNFVNLTCGAHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.3, ALogP 2.31, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): NC(=O)c1ccsc1NC(=O)Cc1c(F)cccc1Cl
InChIKey: LCCIJHXSPWIZGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.75, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1ccc(CC(=O)Nc2sccc2C(N)=O)cc1OC
InChIKey: YYFFDVXAQUCDGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 320.37, ALogP 2.05, HBA 5, HBD 2, PSA 90.65, QED 0.85