lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
InChIKey: AOBLBPWPSKBHSI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.23, ALogP 3.06, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: HSKVRPZJBMXFDX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 395.46, ALogP 3.08, HBA 3, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC(=O)NC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2F)C1
InChIKey: BZBXKKJGOVUTDG-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.33, ALogP 0.78, HBA 5, HBD 3, PSA 115.39, QED 0.76
Compound (SMILES): Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: QKUFEXGLTQADSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BPJQSSSZFGZEOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.74, ALogP 2.96, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
InChIKey: DZCWNAMURCVSNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.42, ALogP 1.79, HBA 11, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cncn2C2CCCCC2)c2ccccc21
InChIKey: AWRNELHPKGTWCJ-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.48, ALogP 5.79, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2C2CC2)cc1
InChIKey: JXMYIDZREHNPDO-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.38, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: PDBPUXLUVDSLML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 4.21, HBA 6, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
InChIKey: LRINYHMQZRENCY-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.49, ALogP 3.24, HBA 6, HBD 5, PSA 128.79, QED 0.36
Compound (SMILES): NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
InChIKey: HDEZJSLYUKYKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.16, ALogP -0.7, HBA 7, HBD 4, PSA 123.21, QED 0.53
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1
InChIKey: WZBMMJKAHHOXRG-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.29, ALogP 3.34, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: SDTHQOXRWZXTJF-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): O=c1[nH]c2cc(Br)cnc2[nH]1
InChIKey: VHCRLTJPUNUZRN-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 214.02, ALogP 1.01, HBA 2, HBD 2, PSA 61.54, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
InChIKey: BUDOGSSTKVVWDR-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.36, ALogP 2.43, HBA 5, HBD 5, PSA 129.8, QED 0.43
Compound (SMILES): COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: JNXJKTXDSPWNRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.44, ALogP 4.2, HBA 8, HBD 1, PSA 79.66, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(Br)c1
InChIKey: ZHNDVKCPJRLARD-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.3, ALogP 4.46, HBA 4, HBD 2, PSA 78.76, QED 0.37
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: JGKVEXCUPFIDIE-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): OCCNc1cc2cc(-c3ccsc3)ccc2cn1
InChIKey: PQOAVBVTXNJMCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.36, ALogP 3.37, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1cnc2ccc(-c3ccncc3)cc2c1
InChIKey: GKODJBVKKLQMEY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(C)=O)c3c2)cc1
InChIKey: IMMZLRQJNZSTTE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.45, ALogP 3.34, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccc(O)c(OC)c2)cc1
InChIKey: VAEJRGZLHWKKLV-ZVHZXABRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.44, ALogP 3.43, HBA 6, HBD 3, PSA 109.25, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIKey: LCGSWTFWYNYUKS-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: DSSRVQAIWBZWON-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.54, ALogP 4.44, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: MHCPAORAYMTGCZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 484.59, ALogP 5.99, HBA 7, HBD 3, PSA 107.09, QED 0.27
Compound (SMILES): O=C(NC(CO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: HNXJWWRRSGDVIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1
InChIKey: GUMBHNMWKMFKRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1
InChIKey: JZTOUVBEZONDKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: XBADMYUFDWBDLJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6983 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.67, ALogP 2.13, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O
InChIKey: CMUQFECVLNBHSH-PEZBUJJGSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  31009 nM (pChEMBL 4.508999824523926)
Descriptors: MW 305.36, ALogP 2.53, HBA 5, HBD 0, PSA 72.8, QED 0.64
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
InChIKey: DJLORVJVWIBDME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: ZCAOFAAOUBUUBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 3.8, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
InChIKey: LSZUFMXSTJOZFE-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.16, ALogP 1.44, HBA 6, HBD 1, PSA 89.35, QED 0.72
Compound (SMILES): Nc1ccc2c(C(=O)O)n(-c3ccccc3)nc2c1
InChIKey: XFUXPAURFGNBSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.26, ALogP 2.31, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): OCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: FISNDZKRNXBCLC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 215.21, ALogP 1.71, HBA 4, HBD 2, PSA 74.94, QED 0.68
Compound (SMILES): COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC
InChIKey: YDOPLCNFRXOHCC-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.57, HBA 6, HBD 2, PSA 84.42, QED 0.43
Compound (SMILES): Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1
InChIKey: OBZHLULOFFWAJX-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.59, ALogP 4.13, HBA 4, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(-c2cc(Cl)ccc2O)c1O
InChIKey: UUYUVYXSHUTRGO-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 356.59, ALogP 4.57, HBA 3, HBD 3, PSA 73.32, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12
InChIKey: NJPWCTYVEJIQBM-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): O=C(O)c1csc2c1NCCNC2=O
InChIKey: XUWWMFMANNCOKB-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.23, ALogP 0.6, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KUGISNGUKOTYLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.6, ALogP 5.95, HBA 5, HBD 2, PSA 103.05, QED 0.35
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: HSKVRPZJBMXFDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.46, ALogP 3.08, HBA 3, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC(=O)NC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2F)C1
InChIKey: BZBXKKJGOVUTDG-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.33, ALogP 0.78, HBA 5, HBD 3, PSA 115.39, QED 0.76
Compound (SMILES): Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: QKUFEXGLTQADSA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BPJQSSSZFGZEOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.74, ALogP 2.96, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
InChIKey: DZCWNAMURCVSNJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.42, ALogP 1.79, HBA 11, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cncn2C2CCCCC2)c2ccccc21
InChIKey: AWRNELHPKGTWCJ-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.48, ALogP 5.79, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2C2CC2)cc1
InChIKey: JXMYIDZREHNPDO-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 315.38, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: PDBPUXLUVDSLML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.47, ALogP 4.21, HBA 6, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
InChIKey: LRINYHMQZRENCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.49, ALogP 3.24, HBA 6, HBD 5, PSA 128.79, QED 0.36
Compound (SMILES): NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
InChIKey: HDEZJSLYUKYKAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.16, ALogP -0.7, HBA 7, HBD 4, PSA 123.21, QED 0.53
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1
InChIKey: WZBMMJKAHHOXRG-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 290.29, ALogP 3.34, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: SDTHQOXRWZXTJF-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 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): O=c1[nH]c2cc(Br)cnc2[nH]1
InChIKey: VHCRLTJPUNUZRN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.02, ALogP 1.01, HBA 2, HBD 2, PSA 61.54, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
InChIKey: BUDOGSSTKVVWDR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 2.43, HBA 5, HBD 5, PSA 129.8, QED 0.43
Compound (SMILES): COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: JNXJKTXDSPWNRP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.44, ALogP 4.2, HBA 8, HBD 1, PSA 79.66, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(Br)c1
InChIKey: ZHNDVKCPJRLARD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.3, ALogP 4.46, HBA 4, HBD 2, PSA 78.76, QED 0.37
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: JGKVEXCUPFIDIE-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 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): OCCNc1cc2cc(-c3ccsc3)ccc2cn1
InChIKey: PQOAVBVTXNJMCM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.36, ALogP 3.37, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1cnc2ccc(-c3ccncc3)cc2c1
InChIKey: GKODJBVKKLQMEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(C)=O)c3c2)cc1
InChIKey: IMMZLRQJNZSTTE-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 3.34, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccc(O)c(OC)c2)cc1
InChIKey: VAEJRGZLHWKKLV-ZVHZXABRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.44, ALogP 3.43, HBA 6, HBD 3, PSA 109.25, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)n[nH]c12
InChIKey: LCGSWTFWYNYUKS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.31, ALogP 5.53, HBA 3, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: DSSRVQAIWBZWON-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 491.54, ALogP 4.44, HBA 5, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1
InChIKey: TUCIOBMMDDOEMM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 2.32, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1
InChIKey: MHCPAORAYMTGCZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 484.59, ALogP 5.99, HBA 7, HBD 3, PSA 107.09, QED 0.27
Compound (SMILES): O=C(NC(CO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: HNXJWWRRSGDVIW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3)cncc2s1
InChIKey: GUMBHNMWKMFKRT-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)c1
InChIKey: JZTOUVBEZONDKA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 2.31, HBA 6, HBD 4, PSA 118.95, QED 0.66
Compound (SMILES): CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: XBADMYUFDWBDLJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 22290 nM (pChEMBL 4.650000095367432)
Descriptors: MW 235.67, ALogP 2.13, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O
InChIKey: CMUQFECVLNBHSH-PEZBUJJGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.36, ALogP 2.53, HBA 5, HBD 0, PSA 72.8, QED 0.64
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
InChIKey: DJLORVJVWIBDME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: ZCAOFAAOUBUUBJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.29, ALogP 3.8, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCOC(=O)Cc1nc2c3cc(Br)ccc3[nH]c(=O)n2n1
InChIKey: LSZUFMXSTJOZFE-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 351.16, ALogP 1.44, HBA 6, HBD 1, PSA 89.35, QED 0.72
Compound (SMILES): Nc1ccc2c(C(=O)O)n(-c3ccccc3)nc2c1
InChIKey: XFUXPAURFGNBSI-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.26, ALogP 2.31, HBA 4, HBD 2, PSA 81.14, QED 0.69
Compound (SMILES): OCc1cc(-c2ccc3[nH]ncc3c2)on1
InChIKey: FISNDZKRNXBCLC-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 215.21, ALogP 1.71, HBA 4, HBD 2, PSA 74.94, QED 0.68
Compound (SMILES): COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC
InChIKey: YDOPLCNFRXOHCC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.38, ALogP 3.57, HBA 6, HBD 2, PSA 84.42, QED 0.43
Compound (SMILES): Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1
InChIKey: OBZHLULOFFWAJX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.59, ALogP 4.13, HBA 4, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(-c2cc(Cl)ccc2O)c1O
InChIKey: UUYUVYXSHUTRGO-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 356.59, ALogP 4.57, HBA 3, HBD 3, PSA 73.32, QED 0.6
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12
InChIKey: NJPWCTYVEJIQBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FER
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.89, ALogP 4.54, HBA 4, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): O=C(O)c1csc2c1NCCNC2=O
InChIKey: XUWWMFMANNCOKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.23, ALogP 0.6, HBA 4, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-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 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): CN(CCC#N)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: KUGISNGUKOTYLF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACVR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 494.6, ALogP 5.95, HBA 5, HBD 2, PSA 103.05, QED 0.35
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3I)cc12
InChIKey: AOBLBPWPSKBHSI-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.23, ALogP 3.06, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: HSKVRPZJBMXFDX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.46, ALogP 3.08, HBA 3, HBD 4, PSA 73.39, QED 0.4
Compound (SMILES): CC(=O)NC1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(C)c2F)C1
InChIKey: BZBXKKJGOVUTDG-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.33, ALogP 0.78, HBA 5, HBD 3, PSA 115.39, QED 0.76
Compound (SMILES): Nc1ncnc2scc(-c3ccccc3)c12
InChIKey: QKUFEXGLTQADSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COc1cc(C)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: BPJQSSSZFGZEOF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.74, ALogP 2.96, HBA 5, HBD 2, PSA 99.93, QED 0.91
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)NN=Cc2cccs2)c1-c1cccs1
InChIKey: DZCWNAMURCVSNJ-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.42, ALogP 1.79, HBA 11, HBD 2, PSA 137.11, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1cc(-c2cncn2C2CCCCC2)c2ccccc21
InChIKey: AWRNELHPKGTWCJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 5.79, HBA 5, HBD 0, PSA 49.05, QED 0.58
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2C2CC2)cc1
InChIKey: JXMYIDZREHNPDO-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: PDBPUXLUVDSLML-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.47, ALogP 4.21, HBA 6, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCNC(C)=O)cc2NC3=O)ccc1O
InChIKey: LRINYHMQZRENCY-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.49, ALogP 3.24, HBA 6, HBD 5, PSA 128.79, QED 0.36
Compound (SMILES): NCC(O)C(O)Cn1cc(I)c2c(N)ncnc21
InChIKey: HDEZJSLYUKYKAZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.16, ALogP -0.7, HBA 7, HBD 4, PSA 123.21, QED 0.53
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cccc12
InChIKey: NSDIHUXUFJHXRA-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.27, ALogP 2.81, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(F)cc3F)cncc2s1
InChIKey: WZBMMJKAHHOXRG-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 290.29, ALogP 3.34, HBA 3, HBD 1, PSA 55.98, QED 0.79
Compound (SMILES): O=c1c(NCc2ccc(Cl)c(Cl)c2)c(Nc2ccncc2)c1=O
InChIKey: NEWAULHLLUCDPD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.19, ALogP 3.34, HBA 5, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: SDTHQOXRWZXTJF-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 355.42, ALogP 3.3, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): O=c1[nH]c2cc(Br)cnc2[nH]1
InChIKey: VHCRLTJPUNUZRN-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 214.02, ALogP 1.01, HBA 2, HBD 2, PSA 61.54, QED 0.69
Compound (SMILES): CC(CCC(=O)O)(c1ccc(O)c(N)c1)c1ccc(O)c(N)c1
InChIKey: BUDOGSSTKVVWDR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.36, ALogP 2.43, HBA 5, HBD 5, PSA 129.8, QED 0.43
Compound (SMILES): COc1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1
InChIKey: JNXJKTXDSPWNRP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.44, ALogP 4.2, HBA 8, HBD 1, PSA 79.66, QED 0.49
Compound (SMILES): Cc1nc(C)c(C(=O)NNC(=O)Cc2ccccc2)cc1C(=O)NNC(=O)Cc1ccccc1
InChIKey: YUGDLITYLAUWLD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.51, ALogP 1.71, HBA 5, HBD 4, PSA 129.29, QED 0.42
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC
InChIKey: ZRPQOMJWXREVLG-RTPYTOBHSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.52, ALogP 3.62, HBA 6, HBD 0, PSA 54.37, QED 0.7
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC
InChIKey: ZRPQOMJWXREVLG-RTPYTOBHSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.52, ALogP 3.62, HBA 6, HBD 0, PSA 54.37, QED 0.7
Compound (SMILES): CCCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C
InChIKey: XICKFFMQHHMRFO-CMDGGOBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 283.42, ALogP 4.91, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): COCCOCCCCc1[nH]c2ccccc2c(=O)c1C
InChIKey: PQYHUSRDVJDIMP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.38, ALogP 2.82, HBA 3, HBD 1, PSA 51.32, QED 0.76
Compound (SMILES): Cc1c(COCCCCOCC2(C)COC2)[nH]c2ccccc2c1=O
InChIKey: DGZAIOIACFTCHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 345.44, ALogP 3.19, HBA 4, HBD 1, PSA 60.55, QED 0.71
Compound (SMILES): Cc1c(COCCCCO)[nH]c2ccccc2c1=O
InChIKey: ZHJNXRYRRLAFBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.32, ALogP 2.13, HBA 3, HBD 2, PSA 62.32, QED 0.78
Compound (SMILES): CCCCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1
InChIKey: OZGZYZKEQPEDDJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.42, ALogP 4.59, HBA 3, HBD 1, PSA 51.32, QED 0.64
Compound (SMILES): Cc1c(COc2cccc(OCCCC(F)(F)F)c2)[nH]c2ccccc2c1=O
InChIKey: UACHJHSWWVDLLI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.39, ALogP 5.14, HBA 3, HBD 1, PSA 51.32, QED 0.57