lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OFFHHADQGWYMRD-HYFGXOPYSA-N
Target: Sialyltransferase ST3Gal-I (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6H8N0
Assay: Inhibition of rat alpha-2,3-O-ST3GALI assessed as reduction in sialylated-product formation using p-nitrophenyl T-antigen and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 668.79, ALogP 6.85, HBA 10, HBD 3, PSA 194.99, QED 0.12
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-fused human RORb expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: OJCRNYZGLJWTTC-IIKZURRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.46, ALogP 3.13, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: TUIFNBATPUWTSR-FPZVKAKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 424.45, ALogP 3.43, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: IBRKUOKBPODPAG-NWKBEHDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.44, ALogP 3.72, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: FOJXQGHMKSHECK-QXDXPAAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.71 nM (pChEMBL 8.170000076293945)
Descriptors: MW 400.48, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: ZSMAGMCBOOIRNX-XXCZMEBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 414.51, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: ZTZJBSOOYPRHDV-QXDXPAAUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 418.47, ALogP 3.2, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of human PTP-Meg2 using pNPP substrate by spectrophotometry
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): NC(=S)c1ccc(C(=O)O)cc1
InChIKey: GVEVKAIAOIRIAL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-(2-D-Ala)[Tyrosy1-3,5-]-DELTORPHIN II from Sprague-Dawley rat brain membrane delta opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.22, ALogP 1.02, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: AEMWHCBMHIEPMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha transfected in HEK293T cells by Gal4 luciferase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.31, ALogP 5.49, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: NVMQCZDBIJGVBJ-FIBGUPNXSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORalpha expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 515.29, ALogP 6.12, HBA 3, HBD 1, PSA 72.63, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccccc2s1
InChIKey: OTINZCJGHCVMMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.79, ALogP 3.88, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: ONRJYWWXMOJKDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 1.9, HBA 5, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): O=C(/C=C/C=C/c1ccc2ccccc2c1)NCCO
InChIKey: QYOBROHKSSZKAX-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 2.52, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccc2ccccc2c1)NC1CC1
InChIKey: CPYNBZXFIWYXIZ-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 263.34, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2ccccc2c1
InChIKey: SFRFNXGRGVFFSN-ASVGJQBISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NCCO
InChIKey: MFPHRBJAQJRIQG-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.94, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NC1CC1
InChIKey: CJSBTRINGAHLPW-LZSLGQGWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2
InChIKey: SRXYYDRIIAFRLZ-ASVGJQBISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCCO2)NC1CC1
InChIKey: NUBZLTKBXBEFPN-ZPUQHVIOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.31, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCCO2
InChIKey: NDBQYKYBJSDAAH-GGWOSOGESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 317.34, ALogP 1.71, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): O=C(CCCCCOc1ccc2ccccc2c1)NCCO
InChIKey: OTOQTMSQNZLZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(CCCCCOc1ccc2ccccc2c1)NC1CC1
InChIKey: HGEWULDSRVJHHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)CCCCCOc1ccc2ccccc2c1
InChIKey: VYIRAARDMYDORA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): O=C(CCCCCOc1cccc2ccccc12)NCCO
InChIKey: BKXSBAGLWSKFLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(CCCCCOc1cccc2ccccc12)NC1CC1
InChIKey: SGGSZTHEFQRUQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)CCCCCOc1cccc2ccccc12
InChIKey: FLKUUIABSQJJHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1ccc2ccccc2c1
InChIKey: ISCNSICLXHENIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCNC(=O)NCCCCCOc1ccc2ccccc2c1
InChIKey: FDWNYBZVBFOYJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1cccc2ccccc12
InChIKey: JIHCQCFTFIQJAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCNC(=O)NCCCCCOc1cccc2ccccc12
InChIKey: WMSFTUDINNLMBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): NC(=O)NCCCCCOc1cccc2ccccc12
InChIKey: XIJWUJXUEHLSSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.06, HBA 2, HBD 2, PSA 64.35, QED 0.76
Compound (SMILES): CCS(=O)(=O)NCCCCCSc1ccc2ccccc2c1
InChIKey: OPANEYQXRVAEPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 337.51, ALogP 4.04, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CCNC(=O)NCCCCCSc1ccc2ccccc2c1
InChIKey: OHLHCTKUOCPKJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 316.47, ALogP 4.42, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCNC(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: CJYUVSWHDWDMGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.28, HBA 4, HBD 2, PSA 68.82, QED 0.72
Compound (SMILES): NC(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: RPDYYKRMKKEWQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of human recombinant CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 1.63, HBA 4, HBD 2, PSA 82.81, QED 0.73
Compound (SMILES): COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cc1
InChIKey: LTTAHJWMYYUXHI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 459.51, ALogP 5.87, HBA 7, HBD 2, PSA 111.4, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)no1
InChIKey: SOLRFWOVULTERW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.51, ALogP 5.93, HBA 7, HBD 2, PSA 102.17, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(S(C)(=O)=O)cc4)n3)c2)no1
InChIKey: MAGVRNDWTTZRHB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.57, ALogP 5.27, HBA 8, HBD 2, PSA 136.31, QED 0.36
Compound (SMILES): Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cn1
InChIKey: DJYWRQSMWCFDQX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 433.47, ALogP 4.6, HBA 8, HBD 2, PSA 119.99, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(F)cc4)n3)c2)no1
InChIKey: SRQQRYTWWRXHKL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 447.47, ALogP 6, HBA 6, HBD 2, PSA 102.17, QED 0.39
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)n2)cn1
InChIKey: OSDSLNBKGDENNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.47, ALogP 4.47, HBA 7, HBD 2, PSA 110.76, QED 0.51
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1
InChIKey: NIFOBCJOHDKDIO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.52, ALogP 4.22, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged Aurora-A kinase domain (S123 to S401) (unknown origin) expressed in insect Sf9 cells using tetra(LRRASLG) peptide as substrate after 90 mins by Kinase-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 228.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: CPERKRDUKGURNJ-BNVDZZMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 255.3 nM (pChEMBL 6.590000152587891)
Descriptors: MW 495.7, ALogP 1.92, HBA 8, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: USYOVMNNRIHXJQ-BEIBECRVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 341.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: YSQNJKVHVWRCPW-FXHDEUNJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 101.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 490.65, ALogP 2.28, HBA 8, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
InChIKey: KTHSULHRWFVWHD-GZGVDZSUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant full-length HDAC8 (unknown origin) using MAZ1600/MAZ1675 as substrate assessed as release of 7 amino-4-methylcoumarin measured every 5 mins by fluorescence assay
Measurement: IC50 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 489.67, ALogP 1.86, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DFINJLCZWBDBQX-KDNYSNCWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 802.07, ALogP 6.33, HBA 6, HBD 2, PSA 113.5, QED 0.17
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: SWCOKZUOBSVFCL-NROLRVEYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 in human THP1 cells assessed as inhibition of LPS-stimulated TNFalpha cleavage after 1 hr by AlphaScreen assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=C1NC[C@@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: QABDTPJMJYQBCF-KQQMQGIYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 717.96, ALogP 4.88, HBA 5, HBD 1, PSA 93.27, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: GDOLGSKDRGJCRN-WIOPSUGQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Antagonist activity at ghrelin receptor in Sprague-Dawley rat primary pituitary cells assessed as inhibition of ghrelin-induced growth hormone secretion incubated for 15 mins by ELISA method
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 589.09, ALogP 5.43, HBA 7, HBD 2, PSA 102.02, QED 0.36
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin as substrate after 45 mins by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: LORZSTVAEYBLQI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: BGPPRIKWURCTLF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Antagonist activity at ghrelin receptor in Sprague-Dawley rat primary pituitary cells assessed as inhibition of ghrelin-induced growth hormone secretion incubated for 15 mins by ELISA method
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 549.03, ALogP 4.28, HBA 7, HBD 3, PSA 110.81, QED 0.36
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F
InChIKey: RNZLZCFOXVJREL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Antagonist activity at ghrelin receptor in Sprague-Dawley rat primary pituitary cells assessed as inhibition of ghrelin-induced growth hormone secretion incubated for 15 mins by ELISA method
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 507.54, ALogP 4.72, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4[nH]c(=O)n(-c5ccccc5Cl)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UFYWONKSWCXKNY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 675.16, ALogP 5.88, HBA 9, HBD 2, PSA 113.95, QED 0.17
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs incubation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs incubation
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S2222 as substrate measured for 30 mins
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S2222 as substrate measured for 30 mins
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S2222 as substrate measured for 30 mins
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S2222 as substrate measured for 30 mins
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S2222 as substrate measured for 30 mins
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human F10a using S2222 as substrate measured for 30 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1 using pNPP substrate by spectrophotometry
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): NC(=S)c1ccc(C(=O)O)cc1
InChIKey: GVEVKAIAOIRIAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from Dunkin-Hartley guinea pig brain membrane kappa opioid receptor incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.22, ALogP 1.02, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: NVMQCZDBIJGVBJ-FIBGUPNXSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORbeta expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 515.29, ALogP 6.12, HBA 3, HBD 1, PSA 72.63, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccccc2s1
InChIKey: OTINZCJGHCVMMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.79, ALogP 3.88, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DFINJLCZWBDBQX-KDNYSNCWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.07, ALogP 6.33, HBA 6, HBD 2, PSA 113.5, QED 0.17
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: SWCOKZUOBSVFCL-NROLRVEYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 in human A549 cells assessed as potentiation of gefitinib-mediated inhibition of cell viability by measuring gefitinib IC50 at 40 uM incubated for 1 hr followed by gefitinib addition measured after 72 hrs by CellTiter-Glo assay (Rvb = 8.4 microM)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=C1NC[C@@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: QABDTPJMJYQBCF-KQQMQGIYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 717.96, ALogP 4.88, HBA 5, HBD 1, PSA 93.27, QED 0.24
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs incubation
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs incubation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethyl-N-methyl amino)-ethyl]-7-methoxy-4-methylcoumarin as substrate after 30 mins by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4[nH]c(=O)n(-c5ccccc5Cl)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UFYWONKSWCXKNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.16, ALogP 5.88, HBA 9, HBD 2, PSA 113.95, QED 0.17
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs incubation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs incubation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a measured for 30 mins
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a measured for 30 mins
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a measured for 30 mins
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a measured for 30 mins
Measurement: Ki > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a measured for 30 mins
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a measured for 30 mins
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GAL4-fused human FXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 using pNPP substrate by spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65