lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EGFR
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ITK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: INSR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EPHA2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCG
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16644
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IGF1R
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3 expressed in human1321N1 cells assessed as inhibition of alpha,beta-methylene-ATP-stimulated Ca2+ influx preincubated for 3 mins followed by alpha,beta-methylene-ATP addition measured after 3 mins by Fluo-4 assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.58, ALogP 6.29, HBA 5, HBD 3, PSA 141.44, QED 0.21
Compound (SMILES): C1=C(c2cnc3ccccc3c2)CC2CC1N(Cc1ccccc1)C2
InChIKey: MRDJPLTWNMBIIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 2478 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.44, ALogP 4.91, HBA 2, HBD 0, PSA 16.13, QED 0.68
Compound (SMILES): O=C1Cc2ccccc2N1C1CC2CC(C1)N(Cc1ccccc1)C2
InChIKey: KMSRSLBWGAQZCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 332.45, ALogP 3.63, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: SWVFSGKKNRTKGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.78, ALogP 4.21, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): COc1cc2ncnc(N(C)c3ccc(Br)cc3F)c2cc1OC
InChIKey: YVODAKUVXGJFGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.23, ALogP 4.32, HBA 5, HBD 0, PSA 47.48, QED 0.66
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(c1cccc(F)c1)C1CC1
InChIKey: XYLWKIBFKJRZRI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(c1ccccc1F)C1CC1
InChIKey: GVNVVOHCMAIJHI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.48, ALogP 5.5, HBA 3, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-GFCCVEGCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc(O)c1)C1=NCCN1
InChIKey: XGMNRALXOWECNG-LBPRGKRZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human alpha2A adrenoceptor expressed in CHO cells
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 282.34, ALogP 2.83, HBA 4, HBD 2, PSA 53.85, QED 0.91
Compound (SMILES): CCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
InChIKey: QCADYHRFELDWBS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 341.3, ALogP 1.22, HBA 6, HBD 3, PSA 133.6, QED 0.16
Compound (SMILES): Cc1cccc2c(=O)n(N)c(CCCCN3CCN(c4ccc5ccccc5n4)CC3)nc12
InChIKey: BSCUUFDNCBQNPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 442.57, ALogP 3.11, HBA 7, HBD 1, PSA 80.28, QED 0.37
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: WFQOETMVYMINSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of human dopamine D2 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 2.53, HBA 7, HBD 1, PSA 80.28, QED 0.48
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YMMFNKXZULYSOQ-RUXQDQFYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 420.68, ALogP 5.55, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccc(F)cc4)c3c2)CC1
InChIKey: FCDJRMZCFMXAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 374.44, ALogP 2.29, HBA 5, HBD 1, PSA 69.3, QED 0.71
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4Cl)c3c2)CC1
InChIKey: VRVOIROEETWTTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 390.9, ALogP 2.8, HBA 5, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): Cn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CCNCC3)ccc21
InChIKey: RSVABANYROVMSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 356.45, ALogP 1.82, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3n[nH]cc3C2c2ccccc2)cc1
InChIKey: ZEQWRLBAHQPONM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.42, ALogP 3.89, HBA 4, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCc1ccccc1)C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AUSSSTYOCBNQQJ-JGCGQSQUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 569.77, ALogP 4.69, HBA 5, HBD 1, PSA 64.09, QED 0.27
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C4CC4)C3)n2)cc(OC)c1OC
InChIKey: VULRUXSWMVFYTN-HUUCEWRRSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.49, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.69
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)C[C@H]3C)n2)cc(OC)c1OC
InChIKey: RVWJCSFZCNKORI-VXGBXAGGSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.45, ALogP 2.44, HBA 8, HBD 2, PSA 120.03, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccsc4)cc3c12
InChIKey: PNXKNLVMBBJLFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 7365 nM (pChEMBL 5.130000114440918)
Descriptors: MW 373.44, ALogP 3.52, HBA 7, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): Cc1nc2c(=S)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: FGSNFBKSRRACHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 267.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.57, ALogP 5.89, HBA 7, HBD 0, PSA 60.9, QED 0.31
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1OC(C)=O
InChIKey: WPPHCGZXCVXMCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 637.56, ALogP 5.63, HBA 6, HBD 1, PSA 90.93, QED 0.21
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(Br)c1O
InChIKey: VCOUAMQURFFPAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 520.46, ALogP 4.89, HBA 5, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CC1CCCCC1
InChIKey: KRHOFJSKUFLUIO-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 371.87, ALogP 4.02, HBA 4, HBD 1, PSA 59.79, QED 0.76
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCCO
InChIKey: VQXIMZFSMHXQNT-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 333.78, ALogP 1.82, HBA 5, HBD 2, PSA 80.02, QED 0.76
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCN(C)C
InChIKey: RUKMPYVDWDEZDQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 346.82, ALogP 2, HBA 5, HBD 1, PSA 63.03, QED 0.79
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCO1
InChIKey: WGNYIJNJSDBPLE-JVPYDEADSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 377.48, ALogP 3.41, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CCN1
InChIKey: AYWYOYAKLYFQAR-JVPYDEADSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.5, ALogP 2.98, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): O=C(O)CCNC1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-BPARTEKVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(O)CCNC1CC[C@@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: NWCYKTKORNLIRC-AVKWCDSFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 335.45, ALogP 3.69, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): CN(C)C1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1
InChIKey: IYDOAHOHMRQFTJ-QWAKEFERSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.44, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cl.NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1
InChIKey: UBJKEDRXJZILNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.47, ALogP 1.82, HBA 5, HBD 5, PSA 146.18, QED 0.28
Compound (SMILES): Cl.NCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccc(O)cc24)C(=O)NC3=O)c1
InChIKey: KRUBKKNMNZBPCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 471.47, ALogP 1.53, HBA 6, HBD 6, PSA 166.41, QED 0.23
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2c2ccccc2)cc1
InChIKey: HMZZUEMLMHXBLZ-ZHZULCJRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 402.84, ALogP 4.87, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)c(O)c1
InChIKey: ABJDIBYQJRRITI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.8, ALogP 3.79, HBA 7, HBD 1, PSA 81.27, QED 0.55
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3c(Cl)cccc3Cl)nnc12
InChIKey: WTRRGKLODXSCQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.16, ALogP 5.27, HBA 4, HBD 0, PSA 43.08, QED 0.45
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCCc2ccccc2)c1
InChIKey: PNXSKAKPXJMELL-HKUYNNGSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 324.47, ALogP 2.33, HBA 4, HBD 3, PSA 62.97, QED 0.68
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1.Cl
InChIKey: IAFWSKDSYUFBEI-XLCHORMMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1.Cl
InChIKey: IAFWSKDSYUFBEI-ZHXLSBKVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1ccccc1CNC(=O)c1cncc(-c2ccc(C#N)cc2)n1
InChIKey: VYANEYBOMGSJQI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human recombinant NaV1.8 expressed in HEK293 cells by conventional voltage clamp electrophysiology assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.38, ALogP 3.25, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): CCC(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: XIMDLCCYNKUUDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 342.3, ALogP 2.89, HBA 7, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): CCCC(=O)Oc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
InChIKey: QAQYIJAYWUFWCM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.33, ALogP 3.28, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: GKEYKDOLBLYGRB-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 68.44, QED 0.72
Compound (SMILES): CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c(C)c2C1=O
InChIKey: CCIRQCXOVCNPBI-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.95, ALogP 3.81, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): COc1cc2ncnc(Oc3ccc(F)c(Cl)c3)c2cc1OC
InChIKey: FRTNWIZUWYFSFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.73, ALogP 4.23, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Br)c(F)c3)c2cc1OC
InChIKey: DPDKUWBKXGAVEC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 379.19, ALogP 4.34, HBA 5, HBD 0, PSA 53.47, QED 0.68
Compound (SMILES): Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)NC(c1cccc(F)c1)C1CC1
InChIKey: YPYIWXUDVIDPEK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 429.47, ALogP 5.64, HBA 3, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O
InChIKey: SEIMCLOQPHTQIO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle zinc dependent class 1 Fba expressed in Escherichia coli
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 425.46, ALogP 3.56, HBA 6, HBD 3, PSA 133.6, QED 0.1
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccccn4)CC3)n(N)c(=O)c2c1C
InChIKey: HOABLJVFGVOCMM-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 by liquid scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 430.6, ALogP 2.49, HBA 9, HBD 1, PSA 80.28, QED 0.28
Compound (SMILES): CC1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1
InChIKey: GERBCOZLRREKHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.6, ALogP 2.77, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CC1CCc2c(nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c2=O)C1
InChIKey: FCQFXDREOPQEAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 446.6, ALogP 2.77, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YIKKMWSQVKJCOP-ABXCMAEBSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.65, ALogP 6.57, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(Cl)c4)c3c2)CC1
InChIKey: UYWKZOUISPSVHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 390.9, ALogP 2.8, HBA 5, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccc(Cl)cc4)c3c2)CC1
InChIKey: DQNLEFXARPCXPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 390.9, ALogP 2.8, HBA 5, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: AVQPSMBUPKXNHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.42, ALogP 4.47, HBA 3, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccco1
InChIKey: LWMXSFDBHXPLLD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.32, ALogP 4.08, HBA 3, HBD 2, PSA 70.92, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: FBPRNPVGXPOLEZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.39, ALogP 3.79, HBA 5, HBD 3, PSA 112.95, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccccc2)c2c[nH]nc2N1
InChIKey: DDRMBLIULOATJC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.39, ALogP 4.9, HBA 3, HBD 3, PSA 69.81, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCc1ccccc1)C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AUSSSTYOCBNQQJ-YTTGMZPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 569.77, ALogP 4.69, HBA 5, HBD 1, PSA 64.09, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](C(=O)O)CCN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cnc1N
InChIKey: AGQRWDQPWFGOGL-TZMCWYRMSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.48, ALogP 2.83, HBA 8, HBD 2, PSA 120.03, QED 0.7
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)C[C@H]3C(C)C)n2)cc(OC)c1OC
InChIKey: HUMDHAUOLYSYKZ-CJNGLKHVSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 430.51, ALogP 3.08, HBA 8, HBD 2, PSA 120.03, QED 0.68
Compound (SMILES): Cc1nn(C(C)c2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
InChIKey: YXYBIINYZVZKPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 475.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.44, ALogP 4.02, HBA 6, HBD 0, PSA 65.08, QED 0.47
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(I)c1O
InChIKey: LXLICRUJQIYFAQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 567.46, ALogP 4.73, HBA 5, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(I)c1OC(C)=O
InChIKey: QNUNTTUNYXUQFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 609.5, ALogP 4.95, HBA 6, HBD 1, PSA 90.93, QED 0.23
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CCCC(=O)N1CCN(C)CC1
InChIKey: YYWQXACDBDCTHO-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.94, ALogP 2, HBA 6, HBD 1, PSA 83.34, QED 0.65
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1CC#Cc1ccccc1
InChIKey: JINBUKAYMLVOMA-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.84, ALogP 3.49, HBA 4, HBD 1, PSA 59.79, QED 0.53
Compound (SMILES): O=C(O)C1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FIMFEAXKPOZWDG-VUNKPPBISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): CC1(C(=O)O)CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: WVFQWSQTENHWCH-MTQWGCILSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): Cl.NCCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccccc24)C(=O)NC3=O)c1
InChIKey: FMEJOKNULCBTID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.5, ALogP 2.21, HBA 5, HBD 5, PSA 146.18, QED 0.21