lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIKey: CUFOUBWWDMDBOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.83, ALogP 4.94, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIKey: BXNHDJGRDAQOBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.8, ALogP 4.24, HBA 4, HBD 1, PSA 61.84, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccccc1C(N)=O
InChIKey: OSJROZNFBVPGFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(N)=O)c1
InChIKey: IFGMYGAMCFVJHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIKey: CKVDWHPYDSGXOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIKey: JGFSAEQPUVZUQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.86, ALogP 3.96, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: VIEBGHIBCUYPNE-VWNXMTODSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4-mediated conversion of testosterone to 6-beta-hydroxy-testosterone after 30 mins
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.98, ALogP 5.82, HBA 2, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: IAPIKKTVKAJTMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.31, HBA 4, HBD 0, PSA 61.92, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCCO)cc1
InChIKey: XRAZUBLICLLKJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.89, ALogP 3.33, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: JJIMFZACOOJEFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.9, ALogP 4.28, HBA 6, HBD 0, PSA 80.38, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)nc1
InChIKey: ASDXIYXXKOHKBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1
InChIKey: LIUZXHGDAOUZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 5.19, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIKey: FLZCQJTYQLNSBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: YGCPMTVIAJZRNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated AKT SER473 phosphorylation in human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: SHFNZWGTTMHHKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated AKT SER473 phosphorylation in human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UOYCMRSNQQOELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.41, ALogP 3.02, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): CC1CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: JDQCHVPEXLIUAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.27, ALogP 3.08, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta-mediated AKT SER473 phosphorylation in human MDA-MB-468 cells after 30 mins
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8981 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of wild type Human immunodeficiency virus 1 reverse transcriptase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)NO
InChIKey: DLMFHCAVVCMQKD-BQYQJAHWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 388.45, ALogP 1.11, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1
InChIKey: ZGAUTSMGIROLQJ-MDZDMXLPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): OC(=S)c1ccccc1
InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 138.19, ALogP 1.92, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1cc(C)o/c(=N/O)c1
InChIKey: RGIHLYZDGZKVDV-BQYQJAHWSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 139.15, ALogP 1.19, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): O/N=c1/ccc2ccccc2o1
InChIKey: QIRWWZNGZWYHHM-KTKRTIGZSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 161.16, ALogP 1.72, HBA 3, HBD 1, PSA 45.73, QED 0.47
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora-A expressed in Sf9 cells using tetra(LRRWSLG) as substrate after 80 mins by scintillation counting
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccccc3)c2)n1
InChIKey: TZZLWYONQVXDRN-JEUBMUGFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.64, ALogP 4.75, HBA 6, HBD 2, PSA 90.73, QED 0.31
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc(Cl)cc3)c2)n1
InChIKey: FZLGDIHXQOETBY-PCBIHFGQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 529.08, ALogP 5.4, HBA 6, HBD 2, PSA 90.73, QED 0.27
Compound (SMILES): O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(-c3ccc4ccccc4c3)c2)n1
InChIKey: PKTGJPBPSDSGSS-LRDZJWBWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Agonist activity at rat EP4 receptor expressed in CHO cells assessed as cAMP production after 10 mins by radioimmunoassay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.7, ALogP 5.9, HBA 6, HBD 2, PSA 90.73, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIKey: ABOMOADQIGPATC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 575.49, ALogP 1.95, HBA 9, HBD 1, PSA 111.96, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(C#N)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZTGIORHYWJCNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 521.61, ALogP 1.06, HBA 10, HBD 1, PSA 135.75, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: HLDCXWKYXYQREF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): CNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: MANMLCIYGOEBFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.41, ALogP 1.47, HBA 7, HBD 2, PSA 100.44, QED 0.56
Compound (SMILES): O=C(NCCN1CCOCC1)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: YUVFYCPOFNWZOH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 476.54, ALogP 1.17, HBA 9, HBD 2, PSA 112.91, QED 0.43
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: NVUXGYQVPVQMTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K p110gamma
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.49, ALogP 1.88, HBA 8, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): O=C(NO)[C@@H]1C[S+]([O-])CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FYFJMQCWKQDEQR-FZADBTJQSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.45, ALogP 0.94, HBA 5, HBD 2, PSA 109.77, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.45, ALogP 0.6, HBA 6, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: OASJNGGOUCKBLZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.94, ALogP 5.13, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: ALMASABXCFFRHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.94, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FOEGMCMLXFDQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 4.08, HBA 5, HBD 0, PSA 71.15, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: GQTKYRSGBNQPSZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.92, ALogP 4.31, HBA 6, HBD 2, PSA 100.17, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2)c(C)c1Cc1ccc(F)cc1
InChIKey: RGTOVMNBRPZHNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 4.09, HBA 3, HBD 0, PSA 41.61, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: XPBGWWALRCLTNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(F)cc1
InChIKey: ANRVJQZMCWCTRO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 373.35, ALogP 5.11, HBA 3, HBD 0, PSA 41.61, QED 0.6
Compound (SMILES): Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1
InChIKey: MQQBJQWLIILIBT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.8, ALogP 4.74, HBA 3, HBD 0, PSA 41.61, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(F)cc1
InChIKey: NZJFTKHALUDEJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.77, ALogP 4.95, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1
InChIKey: PEIRPJCUYQRMEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.77, ALogP 4.82, HBA 3, HBD 0, PSA 41.61, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(F)cc1
InChIKey: CUFOUBWWDMDBOO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.83, ALogP 4.94, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1C(O)c1ccc(F)cc1
InChIKey: BXNHDJGRDAQOBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.8, ALogP 4.24, HBA 4, HBD 1, PSA 61.84, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccccc1C(N)=O
InChIKey: OSJROZNFBVPGFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(N)=O)c1
InChIKey: IFGMYGAMCFVJHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIKey: CKVDWHPYDSGXOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIKey: JGFSAEQPUVZUQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.86, ALogP 3.96, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: IAPIKKTVKAJTMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.31, HBA 4, HBD 0, PSA 61.92, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCCO)cc1
InChIKey: XRAZUBLICLLKJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.89, ALogP 3.33, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: JJIMFZACOOJEFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.9, ALogP 4.28, HBA 6, HBD 0, PSA 80.38, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)nc1
InChIKey: ASDXIYXXKOHKBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1
InChIKey: LIUZXHGDAOUZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 5.19, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIKey: FLZCQJTYQLNSBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor T877A mutant expressed in Cos7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP219 in human liver microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UOYCMRSNQQOELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.41, ALogP 3.02, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): CC1CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: JDQCHVPEXLIUAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.27, ALogP 3.08, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5048 nM (pChEMBL 5.296999931335449)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of Human immunodeficiency virus 1 reverse transcriptase Lys103Asn mutant
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)NO
InChIKey: DLMFHCAVVCMQKD-BQYQJAHWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.45, ALogP 1.11, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)CC1
InChIKey: ZGAUTSMGIROLQJ-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): OC(=S)c1ccccc1
InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to 72 hrs measured after 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 138.19, ALogP 1.92, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1cc(C)o/c(=N/O)c1
InChIKey: RGIHLYZDGZKVDV-BQYQJAHWSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 139.15, ALogP 1.19, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): O/N=c1/ccc2ccccc2o1
InChIKey: QIRWWZNGZWYHHM-KTKRTIGZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 161.16, ALogP 1.72, HBA 3, HBD 1, PSA 45.73, QED 0.47
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora-B expressed in Sf9 cells using tetra(LRRWSLG) as substrate after 80 mins by scintillation counting
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
InChIKey: XYCMWFINXXFAFG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before NAD+ substrate addition by spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.44, ALogP 4.89, HBA 4, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of FAM-labeled ZBA248 from BRD2 BD1 (72 to 205 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: YTKHAHHJHBKCSP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in CHO-K1 cells membrane
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at Ser473 in human U2OS cells by Western blot analysis
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): O=C(NO)[C@@H]1C[S+]([O-])CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FYFJMQCWKQDEQR-FZADBTJQSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.45, ALogP 0.94, HBA 5, HBD 2, PSA 109.77, QED 0.47
Compound (SMILES): O=C(NO)[C@@H]1CS(=O)(=O)CN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VVEIZVKRPYJCPP-HNNXBMFYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.45, ALogP 0.6, HBA 6, HBD 2, PSA 120.85, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: ALMASABXCFFRHW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to wild-type Androgen receptor (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.94, ALogP 4.11, HBA 5, HBD 2, PSA 90.94, QED 0.61
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UOYCMRSNQQOELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by time-resolved FRET displacement assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.41, ALogP 3.02, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): CC1CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: JDQCHVPEXLIUAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta by time-resolved FRET displacement assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.27, ALogP 3.08, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1
InChIKey: XBMCOYHOYXSRDF-LZYBPNLTSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at human GPR174 by CRA
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 275.69, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: IGNJYQFJDSQAGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 352.38, ALogP 2.99, HBA 7, HBD 4, PSA 106.84, QED 0.43
Compound (SMILES): O=c1cc(-c2ccncc2)nc(NC2CCCCC2)[nH]1
InChIKey: FAIHBCXQSBIRIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.34, ALogP 2.58, HBA 4, HBD 2, PSA 70.67, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)CC2)cc1
InChIKey: UPIWQKZYNWDFBS-BJMVGYQFSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 417.49, ALogP 1.72, HBA 6, HBD 2, PSA 99.18, QED 0.42
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2cccc(F)c2)c1)NO
InChIKey: VCSWVYSDADYKCT-BQYQJAHWSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.34, ALogP 2.15, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1
InChIKey: WFTGONGCXPFUHR-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 348.38, ALogP 2.01, HBA 5, HBD 3, PSA 104.73, QED 0.42
Compound (SMILES): O=C(/C=C/c1nc2ccccc2o1)NO
InChIKey: OVZSMRXHKVRXFD-AATRIKPKSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 expressed using baculovirus expression system using Flour- De-Lys as substrate after 3 hrs by fluorescence analysis
Measurement: ED50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 204.19, ALogP 1.35, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): OC(=S)c1ccccc1
InChIKey: UIJGNTRUPZPVNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 138.19, ALogP 1.92, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): Cc1cc(C)o/c(=N/O)c1
InChIKey: RGIHLYZDGZKVDV-BQYQJAHWSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 139.15, ALogP 1.19, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): O/N=c1/ccc2ccccc2o1
InChIKey: QIRWWZNGZWYHHM-KTKRTIGZSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 161.16, ALogP 1.72, HBA 3, HBD 1, PSA 45.73, QED 0.47
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
InChIKey: NDXJIXWTFPGHAI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-RAF expressed in Sf9 cells using MEK1 KM as substrate after 80 mins by scintillation counting
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Displacement of FAM-labeled ZBA248 from BRD2 BD2 (349 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 457, ALogP 5.53, HBA 7, HBD 0, PSA 69.37, QED 0.49
Compound (SMILES): CN(C)CCCNC(=O)c1cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2n1
InChIKey: GOKBGUCIHYFXGK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha assessed as accumulation of ADP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.53, ALogP 1.79, HBA 8, HBD 2, PSA 103.68, QED 0.42
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71