lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Br)cc4)s2)N3C)cc1
InChIKey: PCXXVJSJWKSKBZ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 mins
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 mins
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 mins
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: WXJHOKNCTBSTEM-FQEVSTJZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.45, ALogP 4.41, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: OCRBUZYTFNEEGD-SFHVURJKSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.54, ALogP 2.75, HBA 7, HBD 1, PSA 117.11, QED 0.5
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZUPAARUJOOKFLI-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.44, ALogP 3.81, HBA 6, HBD 0, PSA 96.88, QED 0.41
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: QPUCXRHTRZYTHM-INIZCTEOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.48, ALogP 2.67, HBA 6, HBD 1, PSA 123.29, QED 0.57
Compound (SMILES): CN1C(=O)C(=C(C#N)C#N)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: AOMIEFGRQXLEGT-KRWDZBQOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.5, ALogP 2.7, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: CNRQFHSEEJMLKI-QHCPKHFHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 524.6, ALogP 4.27, HBA 6, HBD 0, PSA 114.5, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: RJRPHOZHPSJWDG-QFIPXVFZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.6, ALogP 3.97, HBA 7, HBD 1, PSA 134.73, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XQVKFBHLQLXESM-QHCPKHFHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 603.5, ALogP 5.03, HBA 6, HBD 0, PSA 114.5, QED 0.28
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: ZETOPGLMQYFZNJ-QFIPXVFZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.59, ALogP 3.66, HBA 7, HBD 0, PSA 127.39, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SGCCOMRNSQLMBS-NRFANRHFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 541.59, ALogP 3.37, HBA 8, HBD 1, PSA 147.62, QED 0.35
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: SUOKKLHLOJQAFP-QFIPXVFZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 604.49, ALogP 4.42, HBA 7, HBD 0, PSA 127.39, QED 0.29
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: GCMPIGBMARKLRF-QFIPXVFZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.62, ALogP 3.67, HBA 8, HBD 0, PSA 136.62, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 mins
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 mins
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2[nH]c1=O
InChIKey: ODCJPRNNQFZRPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of heat-induced calcium influx
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 399.33, ALogP 3.77, HBA 6, HBD 2, PSA 106.78, QED 0.54
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl-T315I mutant
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NYEBJLYZEHKODB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.98, ALogP 5.87, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: MWESFEYZPAHLCJ-NHDYRKAGSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of His-tagged human reticulocyte 15-lipoxygenase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: NELDZQRTYVKUHA-LFVJCYFKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 505.62, ALogP 5.52, HBA 6, HBD 1, PSA 76.07, QED 0.29
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 isozyme CYP3A4-BFC in vitro by 50%
Measurement: IC50 < 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c12
InChIKey: GLTRPHMPCVLOJS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: QYHQSWFHKDOPJR-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 440.51, ALogP 3.43, HBA 6, HBD 4, PSA 111.62, QED 0.31
Compound (SMILES): Cc1cc(Br)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: HHYOQRDAWFAMAJ-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.34, ALogP 4, HBA 4, HBD 4, PSA 93.8, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: ULETZFIZUULMSQ-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 450.54, ALogP 4.91, HBA 4, HBD 4, PSA 93.8, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: AKIQDXURYNYZSE-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.53, ALogP 5.05, HBA 4, HBD 4, PSA 93.8, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(C)c3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1
InChIKey: OIEZHHIBUVJWBU-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 480.57, ALogP 4.92, HBA 5, HBD 4, PSA 103.03, QED 0.25
Compound (SMILES): Cc1cccc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LOYHRPQPVDZCBA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.86, ALogP 4.03, HBA 4, HBD 4, PSA 93.8, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: VNHSWSVUHFYHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.91, ALogP 3.39, HBA 5, HBD 5, PSA 122.9, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AENCTNCRKXVXOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.94, ALogP 3.73, HBA 5, HBD 4, PSA 114.11, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NC2CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: UHIYZXSEOHGEBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.95, ALogP 3.92, HBA 5, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VOEZJKBTZPTQLU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.01, ALogP 4.7, HBA 5, HBD 5, PSA 122.9, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AMKPHWUXNDGLHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 520.03, ALogP 5.09, HBA 5, HBD 5, PSA 122.9, QED 0.23
Compound (SMILES): Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: DJXOQVPIGHGJIJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 476.97, ALogP 3.72, HBA 6, HBD 4, PSA 109.4, QED 0.34
Compound (SMILES): Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: QQDQTWDEUJPACU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 476.97, ALogP 3.76, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: IQSICYGTAPFFKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 491, ALogP 4.15, HBA 6, HBD 5, PSA 118.19, QED 0.28
Compound (SMILES): Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OPICGPYWGONRDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 476.97, ALogP 3.77, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: WGPYWDLNUPWWNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 450.93, ALogP 3.57, HBA 5, HBD 6, PSA 129.68, QED 0.2
Compound (SMILES): Cc1cnc(-c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1
InChIKey: ZTSJUQOBFLZJMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in microsomes
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 474.95, ALogP 4.72, HBA 5, HBD 5, PSA 122.48, QED 0.24
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: Ki = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-RIQJEONASA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-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 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: CDCVHCPYWPPPPI-CXHPBZKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 554.67, ALogP 7.5, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C3)cc1
InChIKey: UOXRATPLTLGJQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.48, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNCC3)cc1
InChIKey: CDLTZBNPLAYVJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.48, ALogP 3.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCNCC3)cc1
InChIKey: DFONPZSBELPUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.51, ALogP 3.52, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: GGAQZJOAVWSKSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 372.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: FLVVAVLMHCUYGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.97, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(F)c(Cl)c4)cc3)cc2CC1
InChIKey: JYXPVNIIIHSWLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.96, ALogP 4.98, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cc2CC1
InChIKey: VFOQAVYBDYGMOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.53, ALogP 4.06, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)ccc1-c1ccc(Cl)cc1
InChIKey: UAJYHPWCBGWDNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3ccc4c(c3)CCN(C)CC4)cc2)s1
InChIKey: VXTBATODBHMPJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 412.58, ALogP 4.55, HBA 4, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: UXCCYRSVXPBQMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 411.53, ALogP 3.79, HBA 5, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Cc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: YRLIAFPIEWQNDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)c1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: JCGVHNRXCIXGCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 469.05, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CN1CCc2cc(Cl)c(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: CUDIFALFXGTJEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.41, ALogP 5.49, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: ZVIRWXRCUVYDPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 457, ALogP 4.85, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)Oc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: HUBNPWLMVNJPBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 485.05, ALogP 5.63, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of radioligand from human recombinant 5HT6 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UWVJOHFNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIKey: XXJDYPCYPZFJJK-UMSFTDKQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey CV-1 cells incubated for 60 mins by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.81, ALogP 7.3, HBA 8, HBD 3, PSA 128.71, QED 0.07
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: ZIZSHSPAAJIYOD-XKZIYDEJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 446.5, ALogP 4.83, HBA 4, HBD 3, PSA 100.65, QED 0.45
Compound (SMILES): COCO[C@@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: CKSQBKBDETUZLE-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.47, ALogP 4.64, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): CC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 477.61, ALogP 5.89, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: QMJFSSNSVVHFPD-IXPVHAAZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 503.75, ALogP 2.66, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-HOJIFOFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Binding affinity at mGluR8
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: FGKNVWQWKFERAE-DGPALRBDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 receptor expressed in CHOK1 cells assessed as effect on forskolin-induced cAMP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: ONDWZFFDWRKXKE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 384.44, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(-c2ccccn2)o1
InChIKey: SEFMBCXQEYFZNK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.41, ALogP 5.22, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO
InChIKey: SWOIHXOGQYPPNC-GFCCVEGCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.43, ALogP 1.84, HBA 7, HBD 4, PSA 153.97, QED 0.4
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
InChIKey: JBPHFUSOSQRLMX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.54, ALogP 2.92, HBA 8, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express either human or rat TRPV1 (hTRPV1-3) were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): CN1C[C@H](C(N)=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: GENAHGKEFJLNJB-QMTHXVAHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes.
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 267.33, ALogP 1.52, HBA 2, HBD 2, PSA 62.12, QED 0.82
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of Human immunodeficiency virus 1 protease preincubated for 10 mins by FRET assay
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Br)cc4)s2)N3C)cc1
InChIKey: PCXXVJSJWKSKBZ-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins
Measurement: Ki > 6100 nM (pChEMBL 5.215000152587891)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NYEBJLYZEHKODB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.98, ALogP 5.87, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 isozyme CYP3A4-BzRes in vitro by 50%
Measurement: IC50 < 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c12
InChIKey: GLTRPHMPCVLOJS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in microsomes
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: QYHQSWFHKDOPJR-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in microsomes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 440.51, ALogP 3.43, HBA 6, HBD 4, PSA 111.62, QED 0.31
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: IC50 = 57990 nM (pChEMBL 4.239999771118164)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-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 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-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 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: CDCVHCPYWPPPPI-CXHPBZKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 554.67, ALogP 7.5, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNCC3)cc1
InChIKey: CDLTZBNPLAYVJT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.48, ALogP 3.48, HBA 3, HBD 2, PSA 58.2, QED 0.84