lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3F)c2cc1OC
InChIKey: NBFHAUBXSYSCMG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.49, ALogP 5.8, HBA 6, HBD 1, PSA 93.23, QED 0.35
Compound (SMILES): COc1cc2nccc(Sc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIKey: ALOLWPZNYDZDHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.57, ALogP 6.02, HBA 6, HBD 1, PSA 84, QED 0.34
Compound (SMILES): Fc1ccccc1COc1ccccc1C1CCNCC1
InChIKey: CDVPUDLPRZVZHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(Oc2cc(F)c(F)cc2C2CCNCC2)cc1
InChIKey: QCGAHDLRCVBZHH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 307.31, ALogP 4.36, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: MCTIWUDXKBCHRY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): Fc1cccc(C2CCNCC2)c1OCc1ccccc1
InChIKey: ONPYWJJNTLFDAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2)c1C1CCNCC1
InChIKey: WEBWNOZIRPUGTR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: QJRQNVRAJVCSDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2cccc(F)c2)c1
InChIKey: BBYFZRZFESDGLZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Cc1ccc(F)c(Oc2ccccc2C2CCNCC2)c1
InChIKey: QPPDVPUFQFPJKK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): c1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VAXHGPCUAFNAQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 254.33, ALogP 2.89, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Fc1ccc(COc2ccc(F)cc2C2CCNCC2)cc1
InChIKey: DBVKCFHUKVYYIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 303.35, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccncc5)C4=O)cc3F)c2cc1OC
InChIKey: CGGKLARTSKGIPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.49, ALogP 5.05, HBA 7, HBD 1, PSA 106.12, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(C5CCCCC5)C4=O)cc3F)c2cc1OC
InChIKey: JHUZYTFKCRADAF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.55, ALogP 5.79, HBA 6, HBD 1, PSA 93.23, QED 0.45
Compound (SMILES): Fc1ccc(COc2ccc(Cl)cc2C2CCNCC2)cc1
InChIKey: NSKFLKQWPVFAAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.81, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(C2CCNCC2)c1
InChIKey: ROZQUSZIXUCKCC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.25, ALogP 5.18, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Fc1ccc(Oc2ccccc2N2CCNCC2)cc1
InChIKey: VWVYZCFGGWGOMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 994 nM (pChEMBL 6)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2N2CCNCC2)c1
InChIKey: ZTEDPRVVBLHAKJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 272.32, ALogP 3.03, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
InChIKey: IUEFYRLPYAICCV-FCXUJXQASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1518.84
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
InChIKey: FPJWHNYXMIMBBV-SOSMPDDTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1532.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
InChIKey: LMKCRWCSAHPWPA-VNBGWAGSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 1546.89
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(N5CCCCC5)C4=O)cc3F)c2cc1OC
InChIKey: WAUFYMOLJUXNTO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.54, ALogP 4.85, HBA 7, HBD 1, PSA 96.47, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)c(F)c3)c2cc1OC
InChIKey: TYDWDHWNLYQNKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)nc3)c2cc1OC
InChIKey: ULCVHEVQLQZYIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.5, ALogP 4.91, HBA 7, HBD 1, PSA 106.12, QED 0.41
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIKey: BBKJRGBHVYSTNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.64, ALogP 6.03, HBA 7, HBD 2, PSA 105.26, QED 0.26
Compound (SMILES): c1ccc(COc2ccccc2N2CCNCC2)cc1
InChIKey: PPQUPQGZDGZYJI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1ccccc1COc1ccccc1N1CCNCC1
InChIKey: XMQIWPUGABPALG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: YWIYMDPWBAXEKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 253.34, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCC1CCN(C)CC1
InChIKey: HZAXAFBDACOIJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 599.66, ALogP 6.37, HBA 7, HBD 1, PSA 96.47, QED 0.25
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: UBZDENXYJMPPFG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 615.66, ALogP 5.75, HBA 8, HBD 1, PSA 105.7, QED 0.23
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3F)c2cc1OCCCN1CCOCC1
InChIKey: XETYZWDPAUDSEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 633.65, ALogP 5.89, HBA 8, HBD 1, PSA 105.7, QED 0.22
Compound (SMILES): COCCOc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OCCOC
InChIKey: VCHWZJKWEQBXSH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 590.61, ALogP 5.69, HBA 8, HBD 1, PSA 111.69, QED 0.21
Compound (SMILES): Fc1ccc(Oc2ccccc2C2CCNCC2)cc1
InChIKey: BXXRQIARNFYYBC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2)c1C1CCNCC1
InChIKey: PTVWULKTBHSTNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant MAPK14 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C1C(Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1
InChIKey: LCJMOOYZLAZDBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.41, ALogP 4.09, HBA 4, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): Fc1cccc(C2CCNCC2)c1Oc1ccccc1
InChIKey: WWIFVPBPYYVHTD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: WLJMFBUPVRQPDQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.33, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(Oc2cccc(F)c2C2CCNCC2)c1
InChIKey: IMXJQWVQVSZOKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5OC)C4=O)cc3F)c2cc1OC
InChIKey: ZLVXEVKJMOYSCY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.53, ALogP 5.67, HBA 7, HBD 1, PSA 102.46, QED 0.33
Compound (SMILES): O=C1/C(=C/c2ccccc2N2CCNCC2)SCCN1c1ccc(F)cc1F
InChIKey: YQANZQCQGNYBAC-MOSHPQCFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 401.48, ALogP 3.5, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): c1ccc(OCc2ccccc2N2CCNCC2)cc1
InChIKey: WLIGTTARDYGFBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 268.36, ALogP 2.68, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1
InChIKey: IGKKFJKUWPDJDR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 286.35, ALogP 2.81, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3)c2cc1OC
InChIKey: SDMAUROWEPHQER-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.51, ALogP 5.52, HBA 6, HBD 1, PSA 93.23, QED 0.39
Compound (SMILES): Fc1cccc(OCc2ccccc2N2CCNCC2)c1F
InChIKey: KETAEAPLSWORIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 304.34, ALogP 2.95, HBA 3, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): c1ccc(N2CCNCC2)c(COc2ccccc2C2CC2)c1
InChIKey: OIRUCIGVEPJTON-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.43, ALogP 3.55, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ccccc2C2CCNCC2)c1
InChIKey: QHHWSRAVBLCPAI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 287.79, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of human GBA2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: UPLHEVGVTBVSLK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.49, ALogP 5.05, HBA 7, HBD 1, PSA 106.12, QED 0.39
Compound (SMILES): Cc1ccc(C2CCNCC2)c(Oc2ccc(F)cc2)c1
InChIKey: MUPPOMFFBLBAKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 285.36, ALogP 4.39, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIKey: BEYUGPLUWSNIHT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.51, ALogP 5, HBA 7, HBD 2, PSA 108.92, QED 0.38
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5F)C4=O)cc3F)c2cc1OC
InChIKey: ZULYQXQPPNQNMX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 520.49, ALogP 5.8, HBA 6, HBD 1, PSA 93.23, QED 0.35
Compound (SMILES): c1ccc(OCc2ccccc2C2CCNCC2)cc1
InChIKey: SYLMRMITUMFBTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1cccc(OCc2ccccc2C2CCNCC2)c1
InChIKey: LGSKMJOUAMVJKK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 285.36, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): c1ccc(COc2ccccc2C2CCNCC2)cc1
InChIKey: XJJHPGZYVOFINN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 267.37, ALogP 3.73, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5cccc(F)c5)C4=O)cc3F)c2cc1OC
InChIKey: RPWBDLXYCZXFDI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.49, ALogP 5.8, HBA 6, HBD 1, PSA 93.23, QED 0.35
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccc(F)cc5)C4=O)cc3)c2cc1OC
InChIKey: GTVLRDKETAZSES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.5, ALogP 5.66, HBA 6, HBD 1, PSA 93.23, QED 0.37
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cn3)c2cc1OC
InChIKey: WKSPEMJYGRTLBW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-Met assessed as autophosphorylation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.5, ALogP 4.91, HBA 7, HBD 1, PSA 106.12, QED 0.41
Compound (SMILES): Fc1ccc(Oc2cccc(F)c2C2CCNCC2)cc1
InChIKey: WPYMMOOTBZOFOZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
InChIKey: ZIDQIOZJEJFMOH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 368.47, ALogP 2.66, HBA 4, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIKey: OHTXTCNTQJFRIG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 794.04, ALogP 5.1, HBA 8, HBD 4, PSA 175.5, QED 0.12
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: YKCWQPZFAFZLBI-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate of glutathione-chloro-dinitro benzene conjugation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): c1ccc(C(OC2CCN(CCCc3nnn[nH]3)CC2)c2ccccc2)cc1
InChIKey: TZQGXAHOROZEKN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate of glutathione-chloro-dinitro benzene conjugation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 66.93, QED 0.65
Compound (SMILES): COP(=O)(OC)OCCOc1ccc(C=O)cc1
InChIKey: AOTAHPYQHUMWDK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as oxidation of L-DOPA by Lineweaver-Burke plot analysis
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 274.21, ALogP 2.3, HBA 6, HBD 0, PSA 71.06, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1cccs1
InChIKey: DWYFUJJWTRPARQ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 188.25, ALogP 2.98, HBA 2, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): O=C(CCCc1c[nH]c2ccccc12)N[C@H]1CCOC1=O
InChIKey: UKODXSIQIJZFFJ-AWEZNQCLSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Inhibition of Agrobacterium tumefaciens TraR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.33, ALogP 1.92, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): O=C(CC1C=CCC1)N[C@H]1CCOC1=O
InChIKey: CPYCQGIBKUZQGH-GKAPJAKFSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 209.25, ALogP 0.77, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): O=C(Cc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: ARMCPRYGJUZWON-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Inhibition of Agrobacterium tumefaciens TraR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.14, ALogP 1.42, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: CBVDPVDNACOCTI-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 414.84, ALogP 3.85, HBA 7, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at mouse kappa opioid receptor-1 expressed in CHO cell membranes assessed as inhibition of U50,488H-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation spectroscopic analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C#N)c(OC(F)F)nc2C)c1=O
InChIKey: IJMQDYTVFNQBFD-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 425.82, ALogP 3.41, HBA 8, HBD 1, PSA 102.06, QED 0.69
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIKey: GMCICJZIANWTML-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 472.59, ALogP 4.8, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
InChIKey: OHIFKDNMHSXJFA-XAOJMSMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 479.67, ALogP 3.89, HBA 5, HBD 3, PSA 76.04, QED 0.59
Compound (SMILES): CCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: FTMZLSDESAOPSZ-VIFPVBQESA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 100 nM 3-oxo-C8-HSL
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 213.28, ALogP 1.39, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccncn2)CC3)c1
InChIKey: DDUAZQDCAKMWPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.59, ALogP 4.8, HBA 6, HBD 0, PSA 67.79, QED 0.51
Compound (SMILES): COc1cc(Nc2cc(Oc3cccnc3)ccn2)cc(OC)c1OC
InChIKey: RJOVWAKDUXCTGH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 353.38, ALogP 4.04, HBA 7, HBD 1, PSA 74.73, QED 0.69
Compound (SMILES): COc1cc(Nc2cc(Oc3ccc(C)nc3)ccn2)cc(OC)c1OC
InChIKey: FUUAJSSRXYXCAH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.41, ALogP 4.35, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1
InChIKey: ODCAEXNEGXTNBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.17, ALogP 1.87, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): CN1CCC=C(C2SCC(=O)N2c2ccc(C(=O)O)cc2)C1
InChIKey: DSIUEBOOSISOCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 318.4, ALogP 2.05, HBA 4, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): COc1cc(Nc2cc(Oc3cccnc3C)ccn2)cc(OC)c1OC
InChIKey: PBSZPICVYFKXCZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.41, ALogP 4.35, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COc1ccccc1Nc1cc(Oc2cc(C)c(C)nc2-c2ccccn2)ccn1
InChIKey: TWHDGQOWPWNNCU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 398.47, ALogP 5.7, HBA 6, HBD 1, PSA 69.16, QED 0.45
Compound (SMILES): Cc1ccccc1NC1=NC(N)=NC(C)(C)N1
InChIKey: BSBZXWIQLSREJM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 231.3, ALogP 1.42, HBA 5, HBD 3, PSA 74.8, QED 0.68
Compound (SMILES): Cc1cccc(NC2=NC(N)=NC(C)(C)N2)c1
InChIKey: FTOZHDVIBQNOEF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 231.3, ALogP 1.42, HBA 5, HBD 3, PSA 74.8, QED 0.68
Compound (SMILES): CN1CCC=C(C2SCC(=O)N2c2ccc(Nc3ccccc3)cc2)C1
InChIKey: MPQZILZHYZIGDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 365.5, ALogP 4.1, HBA 4, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccccc4S(C)(=O)=O)cc23)n1
InChIKey: HNSNAZPWBJZUIR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.44, ALogP 3.3, HBA 8, HBD 1, PSA 99, QED 0.55
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(F)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: GEDJWDMJHOZAHV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 386.43, ALogP 5.83, HBA 5, HBD 1, PSA 59.93, QED 0.47
Compound (SMILES): Cc1ccc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(C)n1
InChIKey: UEOZXMAOIHDDQE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.43, ALogP 3.28, HBA 6, HBD 2, PSA 107.2, QED 0.71
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1
InChIKey: QGWNDRXFNXRZMB-GIMIYPNGSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42 GTPase activity assessed as incorporation of BODIPY-GTP after 40 mins by nucleotide binding competition assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.2, ALogP -2.45, HBA 12, HBD 7, PSA 252.57, QED 0.23
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4Br)cc23)n1
InChIKey: MEUYOPBFTQWYFU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.24, ALogP 4.06, HBA 7, HBD 1, PSA 77.75, QED 0.56
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ccc(F)cc4F)cc23)n1
InChIKey: REXDHEBHLNGIGV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.33, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)cn1
InChIKey: ZUYWFBJBQWODEQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.45, ALogP 3.81, HBA 8, HBD 1, PSA 106.96, QED 0.51
Compound (SMILES): N#CC1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C#N)C1c1cccs1
InChIKey: YKVPEDPSIBRJCY-AUWJEWJLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.51, ALogP 1.98, HBA 8, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccccc3N3CCOCC3)c2)c(-c2ccccn2)nc1C
InChIKey: KRRQSGNCPSWLHB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 453.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): COc1cccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)c1
InChIKey: JJXWWXLOMVDRLF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 398.47, ALogP 5.7, HBA 6, HBD 1, PSA 69.16, QED 0.45
Compound (SMILES): COc1ccccc1NC1=NC(N)=NC(C)(C)N1
InChIKey: FGYZNLXWFDNKDG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.3, ALogP 1.12, HBA 6, HBD 3, PSA 84.03, QED 0.73
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4F)cc23)n1
InChIKey: IASPBPPPOAHMMS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.33, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1
InChIKey: ISEKBEAABDINBR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.43, ALogP 3.44, HBA 8, HBD 1, PSA 99, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cnc(Cl)cn3)c2c1
InChIKey: IFNNKNURSXXLRT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.86, ALogP 4.15, HBA 8, HBD 1, PSA 106.96, QED 0.49
Compound (SMILES): NC1=NC2(CCCCC2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: HVLCNNIHIPOVOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.79, ALogP 2.45, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1
InChIKey: XEUMEVOKFRYTTM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.89, ALogP 3.96, HBA 8, HBD 1, PSA 99, QED 0.51
Compound (SMILES): Cc1cccc(S(C)(=O)=O)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
InChIKey: VEWHRCPJODSYHU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.47, ALogP 3.61, HBA 8, HBD 1, PSA 99, QED 0.54
Compound (SMILES): Cc1ccc(Oc2ccc3ncnc(Nc4ccn(C)n4)c3c2)c(S(C)(=O)=O)c1
InChIKey: UXSQYXDWUHUHEM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 409.47, ALogP 3.61, HBA 8, HBD 1, PSA 99, QED 0.54
Compound (SMILES): CCCCN1C(=O)CSC1C1=CCCN(C)C1
InChIKey: FAXDBBDSLCEOCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]QNB from muscarinic M1 receptor in Wistar rat brain cortex membrane after 2 hrs by liquid scintillation counting
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 254.4, ALogP 1.95, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cccnc1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1
InChIKey: MFZMDRCHHCCOMV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.42, ALogP 3, HBA 8, HBD 1, PSA 98.06, QED 0.56
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4CO)cc23)n1
InChIKey: UVCGNRRZRNVRSI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.37, ALogP 2.79, HBA 8, HBD 2, PSA 97.98, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)c2)c(-c2ccccn2)nc1C
InChIKey: VTKXXNOAGGALPW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.55, ALogP 5.53, HBA 7, HBD 1, PSA 72.4, QED 0.41
Compound (SMILES): COc1ccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)cc1
InChIKey: OTATXPKPKQJQIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.47, ALogP 5.7, HBA 6, HBD 1, PSA 69.16, QED 0.45
Compound (SMILES): C[C@@H](COc1cccc(CC(=O)O)c1)CN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: DMMRWDJRLGTEMM-XMMPIXPASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 596.09, ALogP 8.34, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIKey: XFIORQLIQIPEBM-DEOSSOPVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@H](CCN(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1)Oc1cccc(CC(=O)O)c1
InChIKey: XFIORQLIQIPEBM-XMMPIXPASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): C[C@@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1
InChIKey: ZLJZDYOBXVOTSA-DEOSSOPVSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta assessed as association of SRC1 to LXRbeta ligand binding domain by FRET based cell-free ligand sensing assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 596.09, ALogP 8.48, HBA 3, HBD 1, PSA 49.77, QED 0.17