lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccs3)CC2)c1Cl
InChIKey: BPQYPRDZEFGRKD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: HDONYUOCHXODQS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.44, ALogP 3.47, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Oc1ccccc1N1CCN(Cc2cccs2)CC1
InChIKey: OCLCIUHCAHLFPM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Fc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: WRHLCVDDLDKASN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki = 2059 nM (pChEMBL 5.690000057220459)
Descriptors: MW 276.38, ALogP 3.21, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: HRSTWOYEDHKWAG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.84, ALogP 3.72, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccs3)CC2)cc1Cl
InChIKey: JKFIWLJVMRKLFE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki = 1534 nM (pChEMBL 5.809999942779541)
Descriptors: MW 327.28, ALogP 4.38, HBA 3, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Oc1ccc(N2CCN(Cc3cccs3)CC2)cc1
InChIKey: UCIZFJJDTYKVFG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 2.78, HBA 4, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccnc2)CC1
InChIKey: CNFWITKOFBJCHE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.8, HBA 4, HBD 0, PSA 28.6, QED 0.85
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccnc3)CC2)c1Cl
InChIKey: QQOOJNNFPCENEO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.24, ALogP 3.71, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2cccc3ccccc23)CC1
InChIKey: YPOPWNSAWBPGOR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.47, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3cccc4ccccc34)CC2)c1Cl
InChIKey: OJVGHPDSXXGXQT-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.31, ALogP 5.47, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)o1
InChIKey: JPTNODCPLWXJQG-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.14, ALogP 4.25, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(F)c2)o1
InChIKey: XFTFESMGIFGXLA-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 230.24, ALogP 3.62, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)o1
InChIKey: IUKJQYVYFNDCCV-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.13, ALogP 4.39, HBA 2, HBD 0, PSA 30.21, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)o1
InChIKey: NNFNDYVQCBHELZ-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 280.24, ALogP 4.5, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)o1
InChIKey: FZVPAJYVSOETRP-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 280.24, ALogP 4.5, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(C)o2)c1
InChIKey: FKHKBUYCDPAHCI-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.27, ALogP 3.49, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2)o1
InChIKey: NPNZPXPMIDOIDD-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 246.69, ALogP 4.14, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)o1)c1cccc(Cl)c1
InChIKey: YEUAIFBNTXGBJH-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 267.11, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)c1cccc(Cl)c1
InChIKey: SERRDYJNYCFWSS-GQCTYLIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 311.56, ALogP 4.59, HBA 2, HBD 0, PSA 30.21, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)o1)c1ccc(F)cc1
InChIKey: SAMSTUSVIMIKDZ-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 295.11, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccco1
InChIKey: DSWLLQZGSLGKPU-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 232.67, ALogP 3.83, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccco2)c1
InChIKey: AFCJXGJLLQVESI-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline by fluorometric method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 228.25, ALogP 3.18, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CNC2)c1)c1c(Cl)cccc1Cl
InChIKey: MMBLAAATOOQWJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 365.22, ALogP 2.8, HBA 4, HBD 3, PSA 83.12, QED 0.78
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CCCO2)c1)c1c(Cl)cccc1Cl
InChIKey: HIAACCFYGXUDKS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 380.23, ALogP 3.76, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: SHWAYLFZFJFUFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 353.21, ALogP 3.78, HBA 3, HBD 3, PSA 83.12, QED 0.78
Compound (SMILES): COC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: CORRJCPCJOZABB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 340.17, ALogP 3.82, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CN(C(=O)c1c(Cl)cccc1Cl)c1ccncc1
InChIKey: XIBGNXTUBIHGMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 281.14, ALogP 3.67, HBA 2, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): O=C(NCc1ccncc1)c1c(Cl)cccc1Cl
InChIKey: AWGCPCAOWIBXFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 281.14, ALogP 3.32, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Clc1cccc(Cl)c1-c1cnc(-c2ccncc2)[nH]1
InChIKey: FNFRIDLZKVKVCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1-c1ncc(-c2ccncc2)[nH]1
InChIKey: RWGMSQLDRQDCDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.15, ALogP 4.45, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1-c1nnc(-c2ccncc2)[nH]1
InChIKey: USISZHIYHZLNDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: LNYGUDBEQCHOAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 282.13, ALogP 3.22, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CNc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: IAXCYABTSAPPTJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.16, ALogP 3.68, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: DKNAYSZNMZIMIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.17, ALogP 3.6, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: MDRFJXAFTSTIBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 360.22, ALogP 3.01, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): O=C(Nc1ccnc(Nc2ccccc2)c1)c1c(Cl)cccc1Cl
InChIKey: DAPDNKHRFLGXBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.23, ALogP 5.38, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): O=C(Nc1ccnc(Nc2ccccn2)c1)c1c(Cl)cccc1Cl
InChIKey: LMPPRRPXJXLVSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 359.22, ALogP 4.78, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): O=C(Nc1ccnc(Nc2ncccn2)c1)c1c(Cl)cccc1Cl
InChIKey: RCULCNISCKTARC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(Nc2cnccn2)c1)c1c(Cl)cccc1Cl
InChIKey: APYBKHALFMOUFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(Cl)cccc1Cl
InChIKey: OEJGMGIHVHSGAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Nc1ccnc(Nc2cccnn2)c1)c1c(Cl)cccc1Cl
InChIKey: LKORSKLVAUIAOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.2, ALogP 4.17, HBA 5, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): CCn1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cn1
InChIKey: NNBFWXPAPFGQBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.25, ALogP 4.6, HBA 5, HBD 2, PSA 71.84, QED 0.68
Compound (SMILES): O=C(Nc1ccnc2[nH]ccc12)c1c(Cl)cccc1Cl
InChIKey: HNOISKXHNUDQSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccnc(O)c1)c1c(Cl)cccc1Cl
InChIKey: JVXCQSWKORAHLL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: CEJFWHOOEUEYOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 338.19, ALogP 3.99, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: HKQHWWQCRDXFGC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.22, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: PSZKDSGPGQKJNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 366.25, ALogP 4.63, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(CC1CC1)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: VIVHTNRZLWBKBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.23, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CCC2)c1)c1c(Cl)cccc1Cl
InChIKey: YJMGZFGQBBEAQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.23, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(Cl)cccc1Cl
InChIKey: DKCKMGPXTTZSPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.26, ALogP 4.77, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1)c1ccccc1
InChIKey: WMLWTELMQOQBRI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.24, ALogP 4.89, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(CO)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: XGIVGIUCVFRDPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.17, ALogP 2.57, HBA 4, HBD 3, PSA 91.32, QED 0.8
Compound (SMILES): NCC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
InChIKey: QLAQQJRJBODGNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.18, ALogP 2.54, HBA 4, HBD 3, PSA 97.11, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1
InChIKey: PNWVOLKZHJEWQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 198.22, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccncc1
InChIKey: IPNZONAZPKLNST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 212.25, ALogP 2.64, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1C(F)(F)F
InChIKey: DKDXAISROSUFCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1ccncc1)c1c(F)cccc1Cl
InChIKey: JGWGGLCMZZXEKA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(Cl)c1C(=O)Nc1ccncc1
InChIKey: ORMKFXMRYRQMCO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Nc1cccc(Cl)c1C(=O)Nc1ccncc1
InChIKey: QSHOMOXGYKOQQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): O=C(Nc1ccncc1)c1c(Cl)cccc1C(F)(F)F
InChIKey: YCAYMNPIFLEWKU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(Cl)c1Cl
InChIKey: ZDWCEBBUOBPDRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Nc1cccc(C(=O)Nc2ccncc2)c1Cl
InChIKey: PZGBLDBRRUYJMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccncc2)c1Cl
InChIKey: APPLHBUWQDBEOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccncc1)c1cc(Cl)ccc1Cl
InChIKey: WNPUIQVGPIGVRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: ISDOZWCUCHEDBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccc(Cl)c(C(=O)Nc2ccncc2)c1
InChIKey: SKKHCEIWNZSALN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(Cl)cc1Cl
InChIKey: CNUMGKSMDVCODH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(Nc1ccncc1)c1ccc(C(F)(F)F)cc1Cl
InChIKey: AKIIBRBDARELEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 300.67, ALogP 4.01, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Nc1ccc(C(=O)Nc2ccncc2)c(Cl)c1
InChIKey: STOCMIHPZDQGDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 247.69, ALogP 2.57, HBA 3, HBD 2, PSA 68.01, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2ccncc2)c(Cl)c1
InChIKey: CQQCQYYCRVGPEY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1ccncc1
InChIKey: QAVSNPROYYFVPE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.12, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ccncc1)c1c(Cl)cccc1Cl
InChIKey: JKLJZGVOXOPIEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 303.17, ALogP 3.19, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Clc1cccc(Cl)c1CNc1ccncc1
InChIKey: UZNVJMPOZQEHDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 253.13, ALogP 4, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2ccccc12
InChIKey: SDVCOWGIPMODEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.38, ALogP 4.03, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ccccc12
InChIKey: BJGUNGDUBFAZJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells preincubated for 60 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 325.8, ALogP 4.38, HBA 4, HBD 0, PSA 38.25, QED 0.66
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2csc3ccccc23)CC1
InChIKey: IQRVICMQFUJBJE-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.5, ALogP 4.62, HBA 4, HBD 0, PSA 15.71, QED 0.67
Compound (SMILES): Clc1cccc(N2CCN(Cc3csc4ccccc34)CC2)c1Cl
InChIKey: BLVKQYQCYGVTBD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.34, ALogP 5.53, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: KTLQFDSKYMSRAD-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.41, ALogP 3.41, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1cccc(N2CCN(Cc3ccccc3)CC2)c1Cl
InChIKey: OUFIPQCJZNQOMQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.25, ALogP 4.32, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: PFALMGBZVKYODL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 31.5, QED 0.77
Compound (SMILES): Clc1cccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)c1Cl
InChIKey: SVSNQBMLUDOWHS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.29, ALogP 4.8, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1
InChIKey: DKDRBYGOIPHLMM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.37, ALogP 0.78, HBA 6, HBD 3, PSA 107.03, QED 0.75
Compound (SMILES): c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
InChIKey: SLPPJSSITOXUMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 272.36, ALogP 1.47, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1
InChIKey: ZXMGQAIKNOIWHC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) by microfluidic mobility shift assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 272.36, ALogP 1.32, HBA 5, HBD 2, PSA 69.73, QED 0.82
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCC2(CCCNC2)C1
InChIKey: IQMKKPMZGCJXBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.47, ALogP 2.39, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): O=C(O)c1cccc(OCc2ccccc2)c1C(=O)O
InChIKey: KHDMFSQVFYSAQO-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 272.26, ALogP 2.66, HBA 3, HBD 2, PSA 83.83, QED 0.87
Compound (SMILES): CCCCOc1cccc(C(=O)O)c1C(=O)O
InChIKey: QPFBMSRTTJUMHT-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 238.24, ALogP 2.26, HBA 3, HBD 2, PSA 83.83, QED 0.74
Compound (SMILES): O=C(O)c1cccc(OCCCC2CCCCC2)c1C(=O)O
InChIKey: HNUDOOSRJQQHBM-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.36, ALogP 3.82, HBA 3, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): O=C(O)c1cccc(OCCCc2ccccc2)c1C(=O)O
InChIKey: PQIAMNJYVYKNIZ-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.31, ALogP 3.09, HBA 3, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): O=C(O)CCCCOc1cccc(C(=O)O)c1C(=O)O
InChIKey: OCMJRBVQXMMEHE-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 282.25, ALogP 1.72, HBA 4, HBD 3, PSA 121.13, QED 0.62
Compound (SMILES): O=C(O)c1cccc(OCCO)c1C(=O)O
InChIKey: NJCXYFWDKLMERT-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 226.18, ALogP 0.45, HBA 4, HBD 3, PSA 104.06, QED 0.67
Compound (SMILES): O=C(O)c1cccc(OCCCO)c1C(=O)O
InChIKey: VHFZZCCKXZDYQR-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 240.21, ALogP 0.84, HBA 4, HBD 3, PSA 104.06, QED 0.64
Compound (SMILES): CCCCNc1cccc(C(=O)O)c1C(=O)O
InChIKey: CCULFEYISZHVKQ-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 237.25, ALogP 2.29, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CN(C)c1cccc(C(=O)O)c1C(=O)O
InChIKey: SJAXNTIFHHIZLM-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 209.2, ALogP 1.15, HBA 3, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): O=C(O)c1cccc(N2CCCC2)c1C(=O)O
InChIKey: QQKGLKGVVRESIR-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 235.24, ALogP 1.68, HBA 3, HBD 2, PSA 77.84, QED 0.83
Compound (SMILES): O=C(O)c1cccc(N2CCCCC2)c1C(=O)O
InChIKey: PAWLZNXEAFPHQK-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 249.27, ALogP 2.07, HBA 3, HBD 2, PSA 77.84, QED 0.86
Compound (SMILES): O=C(O)c1cccc(N2CCCC(O)C2)c1C(=O)O
InChIKey: ILPPMQMNZFNHOK-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.26, ALogP 1.04, HBA 4, HBD 3, PSA 98.07, QED 0.76
Compound (SMILES): O=C(O)c1cccc(N2CCCC(CO)C2)c1C(=O)O
InChIKey: ZXSQHOYQZUWLRB-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 279.29, ALogP 1.29, HBA 4, HBD 3, PSA 98.07, QED 0.77
Compound (SMILES): O=C(O)c1cccc(N2CCC(O)CC2)c1C(=O)O
InChIKey: WHCKCCDPUOWOSW-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.26, ALogP 1.04, HBA 4, HBD 3, PSA 98.07, QED 0.76
Compound (SMILES): O=C(O)c1cccc(N2CCC(CO)CC2)c1C(=O)O
InChIKey: FZMWMFNQXWSURE-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 279.29, ALogP 1.29, HBA 4, HBD 3, PSA 98.07, QED 0.77
Compound (SMILES): O=C(O)c1cccc(N2CCC(CCO)CC2)c1C(=O)O
InChIKey: JUPKSVYZIJVWHR-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 293.32, ALogP 1.68, HBA 4, HBD 3, PSA 98.07, QED 0.76
Compound (SMILES): O=C(O)c1cccc(N2CCC(O)(c3ccccc3)CC2)c1C(=O)O
InChIKey: GFTPOQRQCZCALS-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 341.36, ALogP 2.57, HBA 4, HBD 3, PSA 98.07, QED 0.79
Compound (SMILES): COC1CCN(c2cccc(C(=O)O)c2C(=O)O)CC1
InChIKey: BOLYEJZVMHQDTP-UHFFFAOYSA-N
Target: Metallo beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q6TUJ4
Assay: Inhibition of carbapenems-resistant Pseudomonas aeruginosa MSC15369 metallo-beta-lactamase IMP1 expressed in Escherichia coli DH5[alpha] using nitrocefin as substrate after 20 mins by spectrophotometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 279.29, ALogP 1.7, HBA 4, HBD 2, PSA 87.07, QED 0.87
Compound (SMILES): COc1cc(/C=N/n2cnc3c(cnn3Cc3ccccc3)c2=O)ccc1O
InChIKey: UDPYJZRCLJCLBL-LSHDLFTRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha using kDNA as substrate assessed as inhibition of ATP-dependent kDNA decatenation after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 375.39, ALogP 2.24, HBA 8, HBD 1, PSA 94.53, QED 0.54
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(CO)c3)C(N)=C2C#N)CO1
InChIKey: UGGWSIBRFDZQRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.36, ALogP 1.78, HBA 6, HBD 2, PSA 94.87, QED 0.87
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3C(F)(F)F)C(N)=C2C#N)CO1
InChIKey: FGYCNJNCNSXFNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3899.42 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.33, ALogP 3.31, HBA 5, HBD 1, PSA 74.64, QED 0.84
Compound (SMILES): CC1(C)C=C2C(=NN(c3cccc(C(F)(F)F)c3)C(N)=C2C#N)CO1
InChIKey: BYBKVJYCDICYOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2798.98 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.33, ALogP 3.31, HBA 5, HBD 1, PSA 74.64, QED 0.84
Compound (SMILES): CCOc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: OUQRXDHGEHVSOH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 2.69, HBA 6, HBD 1, PSA 83.87, QED 0.92
Compound (SMILES): CCOc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: KEUJDXPLRSYEDF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 324.38, ALogP 2.69, HBA 6, HBD 1, PSA 83.87, QED 0.92
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)N=C2COCC=C21
InChIKey: LPOXYZFZFMIAMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 252.28, ALogP 1.51, HBA 5, HBD 1, PSA 74.64, QED 0.82
Compound (SMILES): COC(=O)c1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: YTFKSIHKRPBTRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2098.94 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.37, ALogP 2.08, HBA 7, HBD 1, PSA 100.94, QED 0.83
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)N=C2CCCC=C21
InChIKey: BOVWXAQWUPQKCW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 10399.2 nM (pChEMBL 4.980000019073486)
Descriptors: MW 250.31, ALogP 2.67, HBA 4, HBD 1, PSA 65.41, QED 0.83
Compound (SMILES): CC(C)c1ccccc1N1N=C2CSCC=C2C(C#N)=C1N
InChIKey: CNFJZIFONKMDGO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.43, ALogP 3.35, HBA 5, HBD 1, PSA 65.41, QED 0.91
Compound (SMILES): N#CC1=C(N)N(c2ccc(F)cc2)N=C2CSCC=C21
InChIKey: MVIBGKNFASUYSO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.34, ALogP 2.37, HBA 5, HBD 1, PSA 65.41, QED 0.86
Compound (SMILES): N#CC1=C(N)N(c2ccccc2F)N=C2CSCC=C21
InChIKey: SAODNFAMVAEAGS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 4395.42 nM (pChEMBL 5.360000133514404)
Descriptors: MW 286.34, ALogP 2.37, HBA 5, HBD 1, PSA 65.41, QED 0.86
Compound (SMILES): COc1ccc(N2N=C3CSCC=C3C(C#N)=C2N)cc1
InChIKey: DWVQKFPAFJRZDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 298.37, ALogP 2.24, HBA 6, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)N=C2CSCC=C21
InChIKey: KUGRAPMKUSFBCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1099.01 nM (pChEMBL 5.960000038146973)
Descriptors: MW 268.35, ALogP 2.23, HBA 5, HBD 1, PSA 65.41, QED 0.85
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3N3CCOCC3)C(N)=C2C#N)CO1
InChIKey: AFXRKGKUGVIWPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 2897.34 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.44, ALogP 2.13, HBA 7, HBD 1, PSA 87.11, QED 0.86
Compound (SMILES): CC(C)c1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1
InChIKey: UIUSEDFQGMZRLK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 8203.52 nM (pChEMBL 5.090000152587891)
Descriptors: MW 322.41, ALogP 3.42, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCCCc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1
InChIKey: OZZXLKDTNDIMPE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 6998.42 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.44, ALogP 3.63, HBA 5, HBD 1, PSA 74.64, QED 0.91
Compound (SMILES): CCCCc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N
InChIKey: WNNCIIKGQKJHGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive reversible inhibition of human PTP1B
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.44, ALogP 3.63, HBA 5, HBD 1, PSA 74.64, QED 0.91