lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(Nc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: OYDMEZPHHQQRPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.5, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.34
Compound (SMILES): CSc1nc(NCCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: OVKYMGOJMAJVRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.55, ALogP 4.84, HBA 6, HBD 2, PSA 75.11, QED 0.3
Compound (SMILES): CSc1nc(NCc2ccccn2)c(C(=O)O)c(SCc2ccccc2)n1
InChIKey: PEJJGSSYYBUYSM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 398.51, ALogP 4.2, HBA 7, HBD 2, PSA 88, QED 0.33
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: VUIGVGSVNFDIKW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 484.17, ALogP 4.51, HBA 4, HBD 1, PSA 84.76, QED 0.39
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(O)cc1
InChIKey: YXHJKERWOOIPRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 11270 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.18, ALogP 4.31, HBA 3, HBD 2, PSA 61.85, QED 0.66
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1
InChIKey: BFMZMSOVKUBSHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 469.2, ALogP 4.61, HBA 3, HBD 1, PSA 50.85, QED 0.67
Compound (SMILES): Cc1ccc(C2CC(c3ccc(Br)c(Br)c3)=NN2C(N)=S)cc1
InChIKey: BAGBEDITHGNDKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 453.2, ALogP 4.91, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): O=C1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: IGGYRYMEBKBTEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 372.35, ALogP 5.16, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): OC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIKey: CUZYESXNFSPXJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 receptor expressed in human 1321 cells assessed as inhibition of capsaicin-induced in intracellular calcium levels by FLIPR assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 374.36, ALogP 4.95, HBA 4, HBD 2, PSA 58.29, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S
InChIKey: HNNIYYQDBWHDCQ-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.33, ALogP 2.11, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): c1ccc(Cn2cnc3c(N4CCOCC4)nc(N4CCOCC4)nc32)cc1
InChIKey: QLIJTRLXKQSSGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 1.55, HBA 8, HBD 0, PSA 68.54, QED 0.68
Compound (SMILES): Brc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccccc2)cc1
InChIKey: WKLKWZBGQFAUMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.36, ALogP 4.22, HBA 7, HBD 1, PSA 68.1, QED 0.48
Compound (SMILES): c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCOCC4)nc32)cc1
InChIKey: NHMKGUIRWDBUKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.45, HBA 7, HBD 1, PSA 68.1, QED 0.57
Compound (SMILES): c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCNCC4)nc32)cc1
InChIKey: FBOIWZGWDGIOJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition cSRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.48, ALogP 3.03, HBA 7, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C)CC(CCN(C)C)(c1ccc(Cl)cc1)OC2.Cl
InChIKey: BQXJEDPKUFGHMY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.9, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CNc1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: NBMDOIDXQULZMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H] (R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 270.38, ALogP 2.91, HBA 3, HBD 2, PSA 43.95, QED 0.9
Compound (SMILES): O=C1S/C(=C\c2cccc(OCc3ccc(B(O)O)cc3)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: GLOVNYRWXRUJLX-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 463.3
Compound (SMILES): O=C1S/C(=C\c2cccc(OCc3ccccc3B(O)O)c2)C(=O)N1Cc1ccc(F)cc1
InChIKey: IWMUAPXKKVEYIX-XKZIYDEJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.3
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: DMEMCCPBDSBSGG-UCQKPKSFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 475.52, ALogP 5.21, HBA 6, HBD 1, PSA 93.14, QED 0.45
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: SKRJGQHXGJGZLB-QRVIBDJDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as lysophosphatidulcholine release
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.52, ALogP 5.12, HBA 8, HBD 1, PSA 136.28, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)no1
InChIKey: GAFNTXMCEUHJHM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.45, ALogP 3.13, HBA 6, HBD 3, PSA 126.32, QED 0.34
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1
InChIKey: KUSUAVVCHDPCQX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.31, ALogP 5.67, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl
InChIKey: WLKRXZPXLZNFIR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competitive binding assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1
InChIKey: XWFRNTHGPRGCNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.24, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): C[C@@H](O)CNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: VAWSGMBDACIOIP-CQSZACIVSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.4, ALogP 4.35, HBA 5, HBD 2, PSA 71.18, QED 0.56
Compound (SMILES): Nc1ccc(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIKey: YEQBDZQJZDWCJS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.46, ALogP 5.75, HBA 5, HBD 2, PSA 76.97, QED 0.37
Compound (SMILES): OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: CCGBAJCQZPJWCS-OAQYLSRUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.47, ALogP 5.7, HBA 5, HBD 2, PSA 71.18, QED 0.38
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(Br)cc1
InChIKey: JWXWBUDZDHYIFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 10060 nM (pChEMBL 5)
Descriptors: MW 518.07, ALogP 5.37, HBA 2, HBD 1, PSA 41.62, QED 0.54
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccc(Cl)cc1
InChIKey: XIMUMXMQNCMKGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of histidine-tagged recombinant EGFR autophosphorylation expressed in Sf9 cells by solid-phase ELISA
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 473.62, ALogP 5.26, HBA 2, HBD 1, PSA 41.62, QED 0.61
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): O=C1NCCc2c(-c3ccc(CN4CCCC4)cc3)[nH]c3cccc1c23
InChIKey: YGWPGDARNHILRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 345.45, ALogP 3.72, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): NC(=O)c1ccc(I)c([N+](=O)[O-])c1
InChIKey: MDOJTZQKHMAPBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.03, ALogP 1.3, HBA 3, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-UAKAABGRSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(OC)cc2)cc(OCCc2ccc(OC)cc2)n1)C(=O)O
InChIKey: YMGRSYOQSOWXTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 526.66, ALogP 5.47, HBA 8, HBD 1, PSA 100, QED 0.19
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@H](CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: UKQJPLUKKMJSIY-WVNXAOKXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 15 mins by fluorimetric assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 608.85, ALogP 4.64, HBA 10, HBD 2, PSA 126.82, QED 0.21
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nc(cs2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: XWGHGIMKSBEUMD-SLQHSKKLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 after 15 mins by fluorimetric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 606.84, ALogP 5.52, HBA 10, HBD 2, PSA 127.35, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(O)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: DJYKNDVZMRDPFV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 1.77, HBA 6, HBD 1, PSA 101.71, QED 0.84
Compound (SMILES): N[C@@H]1CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: KJNBPCKVXWYSHP-ZCFIWIBFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 237.69, ALogP 1.15, HBA 4, HBD 2, PSA 70.83, QED 0.78
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12
InChIKey: SMTIKTZYKPWXQP-MRVPVSSYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 217.28, ALogP 0.8, HBA 4, HBD 2, PSA 70.83, QED 0.74
Compound (SMILES): NC1CCCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: ZTLLVNOJBVRFOM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 251.72, ALogP 1.54, HBA 4, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): Clc1c[nH]c2ncnc(N3CCC4(CCNCC4)C3)c12
InChIKey: UFQMVEIAGMGCOD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.79, ALogP 2.19, HBA 4, HBD 2, PSA 56.84, QED 0.85
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2ncnc3[nH]cc(C)c23)C1
InChIKey: XPBXZDVAFGFLIQ-SNVBAGLBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 0.98, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: KWRBKHJXXYLTAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 518.54, ALogP 4.11, HBA 6, HBD 2, PSA 74.56, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: NDHGHEBAUKELKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: ZNQLSUZFPDXXAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 552.99, ALogP 4.8, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(F)c(C#Cc4cnc5cccnn45)c3)cc2C(F)(F)F)CC1
InChIKey: DVJJGUFQFHMNEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 536.53, ALogP 4.29, HBA 6, HBD 1, PSA 65.77, QED 0.31
Compound (SMILES): CCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: OMTINFIXKPYCIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.55, ALogP 4.67, HBA 6, HBD 1, PSA 81.54, QED 0.32
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1)C(F)(F)F
InChIKey: YVCIMJTXGXXSJG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.58, ALogP 2.79, HBA 7, HBD 0, PSA 101.06, QED 0.56
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(Cl)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JTZKJNWNRDCOKS-BPBHNCSOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 631.25, ALogP 6.04, HBA 5, HBD 5, PSA 135.96, QED 0.21
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XSAQOCAQXKRVPH-UDYKFFJNSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 664.81, ALogP 6.4, HBA 5, HBD 5, PSA 135.96, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1F)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QFXNGNXYUXXXSL-GCDLXZGJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 614.8, ALogP 5.52, HBA 5, HBD 5, PSA 135.96, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(F)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WLOLDKMHCGBJNM-BPBHNCSOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 614.8, ALogP 5.52, HBA 5, HBD 5, PSA 135.96, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(F)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KVUGDEBWBMTISD-BPBHNCSOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 614.8, ALogP 5.52, HBA 5, HBD 5, PSA 135.96, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: IGWNAKXRVQEUAH-QXHQOQETSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 610.84, ALogP 5.69, HBA 5, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)c1
InChIKey: IWMUINPHRXSQCK-JJBSANDOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 610.84, ALogP 5.69, HBA 5, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)cc1
InChIKey: VSNKFXIOLIYGTR-JJBSANDOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 610.84, ALogP 5.69, HBA 5, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): COc1ccccc1NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: DSMKGEZAFOCZND-AMWNAABRSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 626.84, ALogP 5.39, HBA 6, HBD 5, PSA 145.19, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)c1
InChIKey: XYHXOXLNFIHBCY-SHZFHUAASA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 626.84, ALogP 5.39, HBA 6, HBD 5, PSA 145.19, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)cc1
InChIKey: OYFWOZXHJLXIPG-SHZFHUAASA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 626.84, ALogP 5.39, HBA 6, HBD 5, PSA 145.19, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C(C)(C)C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLPKOCYAYZOQGI-PXEHDMFRSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 652.92, ALogP 6.68, HBA 5, HBD 5, PSA 135.96, QED 0.19
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(C(C)(C)C)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NUQPMWMOYJWFQT-VSDBRFRMSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 652.92, ALogP 6.68, HBA 5, HBD 5, PSA 135.96, QED 0.19
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FBDFYVDXBPVMIO-VSDBRFRMSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 652.92, ALogP 6.68, HBA 5, HBD 5, PSA 135.96, QED 0.19
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: FTZJFOWZNATCTI-BTOWEBLGSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 654.85, ALogP 5.17, HBA 7, HBD 5, PSA 162.26, QED 0.2
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: SBHJGZHJJMSSPL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 417.46, ALogP 2.07, HBA 6, HBD 0, PSA 90.71, QED 0.76
Compound (SMILES): CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: RBFVCGYLBAPDHG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 431.49, ALogP 2.46, HBA 6, HBD 0, PSA 90.71, QED 0.72
Compound (SMILES): CCCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: VDWDURZOVPSPTJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.52, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.68
Compound (SMILES): CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: MDILCRFEKWGLDH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.54, ALogP 3.1, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1
InChIKey: FCSMVWQCPUGEEG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.52, ALogP 2.85, HBA 6, HBD 0, PSA 90.71, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(OC2CCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: FAANYHOWOLYOBE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 2.99, HBA 6, HBD 0, PSA 90.71, QED 0.69
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@@H](NC(=O)c4ccccc4)C3)c12
InChIKey: KOXOYCKSGKSAKU-CQSZACIVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.38, ALogP 2.28, HBA 4, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@@H](NS(C)(=O)=O)C3)c12
InChIKey: QRJXWNZSGNXVJF-SECBINFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.37, ALogP 0.39, HBA 5, HBD 2, PSA 90.98, QED 0.85
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@@H](NS(=O)(=O)c4ccccc4)C3)c12
InChIKey: XDUMWAUKELAIOD-CYBMUJFWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 357.44, ALogP 1.82, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: IHWPRUQJTPUYJR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.55, ALogP 3.38, HBA 6, HBD 0, PSA 90.71, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(OC2CCCCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: PPNMPBDJTSOMCR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.58, ALogP 3.77, HBA 6, HBD 0, PSA 90.71, QED 0.64
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)cc4)cc3C2=O)cc1
InChIKey: JPNHNTLOXQHJLQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin after 3 mins
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 411.42, ALogP 3.48, HBA 6, HBD 1, PSA 113.49, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SSMGHCKFVYUXLG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.02, ALogP 4.09, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12
InChIKey: DCAPWVKXVRKJLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 504.64, ALogP 4.31, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: HREBCFVFXLSGFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): COC(=O)c1cccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)c1
InChIKey: KFMRFNZUQPOOLX-PGMATYEBSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 654.85, ALogP 5.17, HBA 7, HBD 5, PSA 162.26, QED 0.2
Compound (SMILES): COC(=O)c1ccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)cc1
InChIKey: MJISYJIYVLWHKW-PGMATYEBSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 654.85, ALogP 5.17, HBA 7, HBD 5, PSA 162.26, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1N)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PQWLBCZVLOHKPP-GCDLXZGJSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 611.82, ALogP 4.96, HBA 6, HBD 6, PSA 161.98, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(N)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AYNNLJQUTJDIEG-BPBHNCSOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 611.82, ALogP 4.96, HBA 6, HBD 6, PSA 161.98, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(N)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OIUXDMVJANAGIO-BPBHNCSOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 611.82, ALogP 4.96, HBA 6, HBD 6, PSA 161.98, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccc(F)cc1F)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JWRZSUZCQHQCSB-DGTYLAMCSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 632.79, ALogP 5.66, HBA 5, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: XLDAXYAARTVRGM-AAVZYEHQSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 624.86, ALogP 6, HBA 5, HBD 5, PSA 135.96, QED 0.22
Compound (SMILES): Cc1cccc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)c1C
InChIKey: VYRUAKMCXHNRJP-HVJCWNIASA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 624.86, ALogP 6, HBA 5, HBD 5, PSA 135.96, QED 0.22
Compound (SMILES): COc1cc(NC(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C(=O)O)cc(OC)c1
InChIKey: ZZRFGBXJIKSHOY-XOVFCEDVSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 656.86, ALogP 5.4, HBA 7, HBD 5, PSA 154.42, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1ccccc1C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PBUKGPWGTDYQKW-STPRTSTOSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 640.82, ALogP 5.08, HBA 6, HBD 6, PSA 173.26, QED 0.19
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)Nc1cccc(C(=O)O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VZLQJRCXTLNJEC-UUSHMUHQSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 640.82, ALogP 5.08, HBA 6, HBD 6, PSA 173.26, QED 0.19
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](CCC(=O)NCc1ccc(C(=O)O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HHIMPQIDYWVCSI-AAVZYEHQSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in MDCK cells assessed as inhibition of [3H]taurocholic acid uptake after 10 mins by liquid scintillation counting
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 654.85, ALogP 4.76, HBA 6, HBD 6, PSA 173.26, QED 0.19
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIKey: VFTSDWMJWKJCAA-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli UTI89 FimH-mediated biofilm formation after 48 hrs by crystal violet staining-based assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 389.4, ALogP -0.11, HBA 7, HBD 5, PSA 128.48, QED 0.48
Compound (SMILES): OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: NEZJDVYDSZTRFS-GCHJQGSQSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by calorimetric assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 256.25, ALogP -1.13, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.74, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-RNCFNFMXSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at by liquid scintillation counting
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1
InChIKey: XWUWFTNLBIWYTM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 485.46, ALogP 3, HBA 6, HBD 0, PSA 90.71, QED 0.61
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)C(F)(F)F
InChIKey: BKVYIWKPPJAXRW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.49, ALogP 3.39, HBA 6, HBD 0, PSA 90.71, QED 0.59
Compound (SMILES): CC(Cc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: AEIPBBCXMJIOKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 449.56, ALogP 4.21, HBA 8, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): CN(C)CCN(C)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIKey: LHFSXNYULOKICX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 416.53, ALogP 2.17, HBA 9, HBD 0, PSA 83.7, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2sccc23)cc1
InChIKey: SJNHSELLHFXHGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 415.54, ALogP 3.94, HBA 8, HBD 1, PSA 89.25, QED 0.51
Compound (SMILES): COCCNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChIKey: SVTXFCXYNLZWGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 403.49, ALogP 2.54, HBA 9, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccc(OC(=O)CCc4ccc(N)nc4)cc3C2=O)cc1
InChIKey: GQVZNQNDMFDCKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin after 3 mins
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.41, ALogP 2.87, HBA 7, HBD 1, PSA 126.38, QED 0.39
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(N)=O)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: XJYTWLXHJNOVEU-STQMWFEESA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.54, ALogP 2.42, HBA 9, HBD 3, PSA 158.94, QED 0.24
Compound (SMILES): CCOC(=O)[C@H](C)NP(=O)(COc1ccc(C(=O)NC)c2c1-c1ncsc1C2)N[C@@H](C)C(=O)OCC
InChIKey: QGONEYUXXNZCRN-KBPBESRZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 538.56, ALogP 2.69, HBA 9, HBD 3, PSA 144.95, QED 0.23
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)C)c2sccc23)cc1
InChIKey: VPRPMBXDNMGHMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.52, ALogP 3.55, HBA 8, HBD 1, PSA 89.25, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1CCc1cnc2cccnn12
InChIKey: PNIYZZGBJQTQKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.6, ALogP 4.84, HBA 6, HBD 1, PSA 65.77, QED 0.37