lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1cc(C(F)(F)F)nc(-c2ccc(NC(=O)CCl)cn2)n1
InChIKey: VXJHIIBUFJFRMV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 372.73, ALogP 3.3, HBA 5, HBD 1, PSA 77, QED 0.62
Compound (SMILES): COc1cc(C(F)(F)F)nc(-c2ccc(NC(=O)CCl)cn2)n1
InChIKey: HQPHWNQQDMBMDB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 346.7, ALogP 2.74, HBA 5, HBD 1, PSA 77, QED 0.86
Compound (SMILES): C=CCOc1nc(-c2ccc(NC(=O)CCl)cn2)nc(C)c1Cl
InChIKey: ZVRKETNVMFVIJP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.21, ALogP 3.24, HBA 5, HBD 1, PSA 77, QED 0.64
Compound (SMILES): CSc1nc(C)cc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1.Cl
InChIKey: XRPNXBRSKYDUMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.4, ALogP 3.37, HBA 6, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)nc(C2CC2)n1.Cl
InChIKey: KXPDUNKSCJWNNO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.56, ALogP 3.22, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccoc4)cc3)[nH]c2c1
InChIKey: NMXNGDRZMHTXDQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.39, ALogP 3.89, HBA 4, HBD 1, PSA 75.96, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccsc4)cc3)[nH]c2c1
InChIKey: XQBOPDMVXHMMQW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 354.46, ALogP 4.36, HBA 4, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccs4)cc3)[nH]c2c1
InChIKey: FFLACNAXGFCCBT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 354.46, ALogP 4.36, HBA 4, HBD 1, PSA 62.82, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIKey: XKPPTLZEMIKHSJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.48, ALogP 4.23, HBA 8, HBD 1, PSA 95.32, QED 0.42
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)n1Cc1ccco1
InChIKey: AZKJKHXAZACABJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.56, ALogP 5.61, HBA 9, HBD 1, PSA 104.55, QED 0.27
Compound (SMILES): CCNC(=O)N1C2CCC1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
InChIKey: WQUXILRTVPBVCS-HNYUPJOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 581.14, ALogP 3.45, HBA 6, HBD 1, PSA 108.49, QED 0.53
Compound (SMILES): O=C1C(Cl)=C(NCc2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: XSOMTERRMCAGSK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.65, ALogP 4.11, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: MWSUIZKGNWELRF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.61, ALogP 2.65, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: RKOOMTFLQHEJFF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.68, ALogP 2.95, HBA 4, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)c2cccs2)c1
InChIKey: IKBFFXMGZXENJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.58, ALogP 5.43, HBA 7, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2c(Cl)cccc2Cl)c1
InChIKey: JNUPOSRMERVUQG-VAWYXSNFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.45, ALogP 7.45, HBA 5, HBD 1, PSA 59.81, QED 0.2
Compound (SMILES): CC(C)=CCOc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c(O)c1
InChIKey: GAOGESXCMYFFQR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 cells
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.5, ALogP 4.13, HBA 4, HBD 2, PSA 71.08, QED 0.6
Compound (SMILES): C[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: XSCMNQGFHHGUOU-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 3240 nM (pChEMBL 5.488999843597412)
Descriptors: MW 309.44, ALogP 4.74, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): OC[C@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1
InChIKey: RKXBEEIQSIDVHS-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR at 20 uM
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.44, ALogP 3.72, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): OC[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1
InChIKey: PFTGHLRKXLYNKA-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.41, ALogP 3.33, HBA 5, HBD 2, PSA 58.04, QED 0.78
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: QZEXFNKCPOFGAE-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 377.44, ALogP 3.33, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)cccc12
InChIKey: GSYZNUBEFOENOW-QYNOWHJTSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase after 10 to 30 mins
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 524.67, ALogP 0.15, HBA 9, HBD 5, PSA 145.93, QED 0.3
Compound (SMILES): CCN(CC)c1ccc2cc(S(=O)(=O)NCCCC/N=C3\SC[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N34)c(=O)oc2c1
InChIKey: MDLJBLFXOCXLIX-XOMVQKQISA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase after 10 to 30 mins
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 570.69, ALogP -0.11, HBA 11, HBD 5, PSA 176.14, QED 0.19
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1
InChIKey: WCWCVRCRBPFOOB-JWGURIENSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.58, ALogP 2.05, HBA 6, HBD 3, PSA 97.02, QED 0.53
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(CN2CCCCC2)cc1
InChIKey: GNNMAPGYHFHFJB-QNGOZBTKSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.51, ALogP 3.83, HBA 4, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C1Nc2cc(C(=O)NCc3ccccc3)ccc2/C1=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIKey: XCTSRJVVXIFQKA-KARKAFJISA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 542.68, ALogP 6.54, HBA 4, HBD 3, PSA 73.47, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3cc(F)ccc3Cl)c2=O)c1
InChIKey: MZFHOQAUYKWFMK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.83, ALogP 4.34, HBA 4, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: HZTRDEPYUBTFDX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.8, ALogP 4.33, HBA 3, HBD 2, PSA 63.13, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(C)n(Cc3ccccc3Cl)c2=O)c1
InChIKey: ZZNTWONBKXCMCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 395.89, ALogP 5.06, HBA 3, HBD 2, PSA 63.13, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIKey: MVRLUHYYUWCASB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.42, ALogP 5.12, HBA 3, HBD 2, PSA 63.13, QED 0.61
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: QGVDRIYNRDWGAZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.43, ALogP 2.98, HBA 5, HBD 2, PSA 112.59, QED 0.56
Compound (SMILES): O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: QLEMUSZICZCEGW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 4.62, HBA 3, HBD 2, PSA 86.29, QED 0.46
Compound (SMILES): CCOc1cc(C(F)(F)F)nc(-c2ccc(NC(=O)CCl)cn2)n1
InChIKey: RMZAKEMVYITRIY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.72, ALogP 3.13, HBA 5, HBD 1, PSA 77, QED 0.83
Compound (SMILES): O=C(CCl)Nc1ccc(-c2nc(Cl)cc(C(F)(F)F)n2)nc1
InChIKey: RGHCKPXBEZDOJH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.12, ALogP 3.39, HBA 4, HBD 1, PSA 67.77, QED 0.68
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCCN1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: UETCBWKKMOBPNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.55, ALogP 2.66, HBA 6, HBD 1, PSA 70.59, QED 0.71
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: UNSFBRHQHPUNOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 397.52, ALogP 2.27, HBA 6, HBD 1, PSA 70.59, QED 0.81
Compound (SMILES): Cc1ccsc1-c1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1
InChIKey: BMBYOQAWGSKTKK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 368.48, ALogP 4.67, HBA 4, HBD 1, PSA 62.82, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cnc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: BWABONCEYZCPSJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
InChIKey: GRZDJCMOKSXERZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.49, ALogP 4.42, HBA 8, HBD 1, PSA 103.16, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIKey: PCAHIOPGTKCNLT-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.49, ALogP 4.42, HBA 8, HBD 1, PSA 103.16, QED 0.32
Compound (SMILES): O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CC1CN2CCO
InChIKey: OPVSCKBPGHIATG-UPSGKMMVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 540.08, ALogP 2.32, HBA 7, HBD 1, PSA 99.62, QED 0.54
Compound (SMILES): C[C@@H]1CN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)C[C@H](C)N1CCO
InChIKey: LKJNOKVJAZHRAT-OMXLDXBASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 556.13, ALogP 2.95, HBA 7, HBD 1, PSA 99.62, QED 0.53
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-MRVPVSSYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): C[C@H]1CN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CCN1
InChIKey: WUMYVNAGGQHXJW-QMMMGPOBSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.66, ALogP 2.61, HBA 4, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC1C(=O)NCCN1C1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: LAJCAHFPXAHWMM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.64, ALogP 2.14, HBA 4, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCCO
InChIKey: WLPCYHBGURAENO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 414.51, ALogP 4.2, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2OC)c1
InChIKey: NDDLUMQCNXACPK-UKTHLTGXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.61, ALogP 6.16, HBA 7, HBD 1, PSA 78.27, QED 0.21
Compound (SMILES): CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)/C=C/c2ccc(OC)cc2)c1
InChIKey: WFNVHQXYBFPPSQ-VGOFMYFVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 488.59, ALogP 6.15, HBA 6, HBD 1, PSA 69.04, QED 0.24
Compound (SMILES): CC(C)=CCOc1ccc(C2=NN(C(N)=S)C(c3ccc(OCc4ccccc4)cc3)C2)c(O)c1
InChIKey: MEROGHUERQVZJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 cells
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 487.63, ALogP 5.71, HBA 5, HBD 2, PSA 80.31, QED 0.31
Compound (SMILES): OC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1
InChIKey: YJKYRXWDWPMWEG-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR at 20 uM
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.42, ALogP 2.48, HBA 6, HBD 3, PSA 70.07, QED 0.69
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: YAFRPXJMYXBTOY-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.47, ALogP 2.91, HBA 6, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1cccc2oc(C3CC3)nc12
InChIKey: OUENCNZMGZDHGX-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 311.39, ALogP 2.53, HBA 4, HBD 1, PSA 58.37, QED 0.95
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\Nc1ccc(N(C)C(=O)CN(C)C)cc1
InChIKey: PNLWAVIPRZPHPC-UYRXBGFRSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.5, ALogP 2.37, HBA 5, HBD 3, PSA 93.78, QED 0.6
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCN(C)CC1)c1ccccc1
InChIKey: DVCSUGRKKGJBHN-FCQUAONHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.54, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: ZSYCMROIKWLLQN-DQSJHHFOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.61, ALogP 5.31, HBA 4, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1Cl)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: XRQOOZGXLYWKNO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 388.25, ALogP 4.85, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1I)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: DSHUDRBWLIHHQL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.7, ALogP 4.8, HBA 3, HBD 2, PSA 63.13, QED 0.53
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3Cl)c2=O)c1
InChIKey: AJRLDQNKNQMUPY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.85, ALogP 4.9, HBA 3, HBD 2, PSA 63.13, QED 0.64
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3F)c2=O)c1
InChIKey: YZDHYHHXMJHWQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.41, ALogP 4.24, HBA 3, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): CN(CC(=O)O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: DBRISFFLQZGPSN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 303.27, ALogP 0.93, HBA 4, HBD 3, PSA 123.59, QED 0.75
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3OC(F)(F)F)ncc1CC2
InChIKey: GCFCQBCBKXQUCD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 404.35, ALogP 2.72, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl
InChIKey: LSXRPPLOEWTOFU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant SERT receptor expressed in HEK293 cells
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.36, ALogP 2.96, HBA 6, HBD 1, PSA 70.59, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)sc2c1
InChIKey: JAKUKOMJMJHFIJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.48, ALogP 5.03, HBA 4, HBD 0, PSA 47.03, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cn3)[nH]c2c1
InChIKey: PHMYRRGIPIVTKA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n1Cc1ccco1
InChIKey: NYYZWFZFWCIIFZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity against human orexin 1 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.53, ALogP 4.28, HBA 8, HBD 1, PSA 89.33, QED 0.41
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
InChIKey: AKOLLOOKOCBFDX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.68, HBA 9, HBD 1, PSA 98.98, QED 0.47
Compound (SMILES): CN1CCN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1=O
InChIKey: MYNIAARJFHEUIK-UYAOXDASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.03, ALogP 2.34, HBA 6, HBD 0, PSA 96.46, QED 0.58
Compound (SMILES): CC[C@H]1CN(C(C)=O)[C@H](C)CN1C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FYBUXXZDXWUPPE-ZQJMJJNQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 568.14, ALogP 3.9, HBA 6, HBD 0, PSA 96.46, QED 0.5
Compound (SMILES): CCCCN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: KSGKTOITXHOGGI-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.74, ALogP 3.73, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: LYCGWUODYAKCJR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal FITC BH3 peptide binding to GST-tagged Bfl1 by time resolved-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.68, ALogP 1.93, HBA 5, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CC(O)CO
InChIKey: FVZYMTVLNBTFBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 416.48, ALogP 2.78, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C(CO)CO
InChIKey: MOVDVSBYJRCQID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.48, ALogP 2.96, HBA 7, HBD 3, PSA 100.27, QED 0.51
Compound (SMILES): CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(=O)Cc2ccc(F)cc2)c1
InChIKey: FGYPMPHFSWTBFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.54, ALogP 5.81, HBA 5, HBD 1, PSA 59.81, QED 0.35
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)/C=C/c3c(Cl)cccc3Cl)c2)n1C
InChIKey: QGSWTBYZWFBFTR-ZHACJKMWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.43, ALogP 6.97, HBA 5, HBD 1, PSA 59.81, QED 0.22
Compound (SMILES): CC(C)=CCOc1ccc(C2=NN(C(N)=S)C(c3ccc(Cl)cc3)C2)c(O)c1
InChIKey: QEKONSPZAWJORM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BT1 cells
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.95, ALogP 4.79, HBA 4, HBD 2, PSA 71.08, QED 0.54
Compound (SMILES): CCC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: OMFRMCHLPTWYNH-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR at 20 uM
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.49, ALogP 3.13, HBA 6, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): CC#CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: VRNJPDDSMMLWSW-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.48, ALogP 2.74, HBA 6, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CCNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: IMXFSNJHDBFECE-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 314.39, ALogP 2.08, HBA 5, HBD 2, PSA 70.4, QED 0.9
Compound (SMILES): CCN(CC)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: ZCUBEQCDRQOEAQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 342.44, ALogP 2.5, HBA 5, HBD 1, PSA 61.61, QED 0.9
Compound (SMILES): CC(C)N(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: PBZNWDCSSPCDNF-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 342.44, ALogP 2.5, HBA 5, HBD 1, PSA 61.61, QED 0.92
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\NC1CCCCC1)c1ccccc1
InChIKey: ZBIAZQFNVYYLOE-FCQUAONHSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.53, ALogP 4.52, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: YDKNADAGXQBUTQ-IZHYLOQSSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.61, ALogP 4.11, HBA 5, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(CCN(C)C)S(C)(=O)=O)cc1)c1ccccc1
InChIKey: IMPLASSOUGGFTO-RQZHXJHFSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.68, ALogP 3.7, HBA 6, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: CLQNWHYSPRXVOG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.84, ALogP 4.5, HBA 3, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Cl)c1=O
InChIKey: YTEISNROOAVZQK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.86, ALogP 4.76, HBA 3, HBD 2, PSA 63.13, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)c1
InChIKey: VTQGIZQKCPGUNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.83, ALogP 4.34, HBA 4, HBD 2, PSA 72.36, QED 0.67
Compound (SMILES): CCc1cccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)c1
InChIKey: FSFJARIAQGOCBF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in human U2OS cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 399.85, ALogP 4.9, HBA 3, HBD 2, PSA 63.13, QED 0.64
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(O)ccc31)OCO2
InChIKey: FFJSPULNDJGPKT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 37.01 nM (pChEMBL 7.429999828338623)
Descriptors: MW 501.49, ALogP 4.03, HBA 7, HBD 3, PSA 135.29, QED 0.35
Compound (SMILES): NC(=O)CN(Cc1nc2ccccc2s1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O
InChIKey: CJYAOYIBHQVMHO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 by PIn1 PPIase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.47, ALogP 2.51, HBA 6, HBD 3, PSA 142.27, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: VEFDUZNTHFBSFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Biochemical Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific serine-threonine or tyrosine kinase, in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% cold ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant, containing the phosphorylated substrate, is subsequently withdrawn and transferred into a counting plate, then evaluated by beta-counting.Reagents/Assay Conditions  i. Dowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8 200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.5, ALogP 2.47, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N)ccc3OC(F)(F)F)ncc1CC2
InChIKey: NCDFJOWBEBTLBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.37, ALogP 2.3, HBA 8, HBD 3, PSA 133.97, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: CTZLXTQEVUMJMU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 344.43, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.45
Compound (SMILES): Fc1ccccc1-c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: ADMTYTQXOBLNNU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.32, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1
InChIKey: DYBZWZFBKLZNTG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.34, ALogP 4.91, HBA 2, HBD 1, PSA 52.47, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)nc3)[nH]c2c1
InChIKey: FCKLYWUQEVLIRI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.41, ALogP 3.83, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3cnc(-c4ccccc4)nc3)[nH]c2c1
InChIKey: PKPWCVKPIFGHQV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 350.4, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
InChIKey: DADSECVBBZZYMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.5, ALogP 3.98, HBA 9, HBD 1, PSA 98.98, QED 0.46
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)s1
InChIKey: WNQZKVLRHXZGPW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity against human orexin 2 receptor expressed in CHO cells assessed as effect in calcium mobilization by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.49, ALogP 3.38, HBA 10, HBD 1, PSA 111.87, QED 0.46
Compound (SMILES): CC(C)(CO)N1CCN(C(=O)OC2([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: SUGZFIXSMJJZIS-FYYLOGMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 556.13, ALogP 2.96, HBA 7, HBD 1, PSA 99.62, QED 0.53
Compound (SMILES): O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC2(CCN2)CC1
InChIKey: ZDDBSJXDOTZFGP-IFMALSPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 30 mins
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 524.08, ALogP 3.4, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: CINFJKPJKCBEHV-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 448.73, ALogP 1.94, HBA 6, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: IJQMOYMWPPVLOA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 436.73, ALogP 4.14, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C(CCO)CCO
InChIKey: JSQUBXDUKQGTCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.53, ALogP 3.74, HBA 7, HBD 3, PSA 100.27, QED 0.43
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC(=O)O
InChIKey: JGAKDUIBXGMKCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.46, ALogP 3.91, HBA 6, HBD 2, PSA 97.11, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)c(OC)c1
InChIKey: MBUNHPUATSIJES-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.59, ALogP 5.68, HBA 7, HBD 1, PSA 78.27, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc(SC)n3C)ccn2)cc1
InChIKey: NQHWCGKELRHCJG-AWNIVKPZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by immunosorbent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.56, ALogP 5.67, HBA 6, HBD 1, PSA 69.04, QED 0.28
Compound (SMILES): C=CS(=O)(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1
InChIKey: KJSBVTTXMQLESA-OAHLLOKOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.53, ALogP 2.67, HBA 7, HBD 2, PSA 95.42, QED 0.64
Compound (SMILES): C=CC(=O)N1CCc2c(sc3ncnc(N[C@@H](CO)c4ccccc4)c23)C1
InChIKey: YAFRPXJMYXBTOY-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 380.47, ALogP 2.91, HBA 6, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): CC1=C(C2=C(C)C(=O)c3c(cc(O)c(O)c3C(C)C)C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: GYYXKPBLWDDQQK-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Flu-BakBH3 peptide binding to recombinant human Bcl2 after 15 mins by fluorescence polarization assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.51, ALogP 4.85, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin D1 expressed in baculovirus infected Sf21 cells after 60 mins by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): CN(C)c1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: AJOIVAKMJVSBOV-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 314.39, ALogP 1.72, HBA 5, HBD 1, PSA 61.61, QED 0.93
Compound (SMILES): CNc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
InChIKey: UYMMSSRZDUEJKE-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 300.36, ALogP 1.69, HBA 5, HBD 2, PSA 70.4, QED 0.9