lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc2ccccc2n1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WYOIDQDVBJBJFI-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 3.69, HBA 6, HBD 4, PSA 103.71, QED 0.25
Compound (SMILES): O=C(Cc1cnccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: XIOPYQYZZSGQJH-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 1.94, HBA 7, HBD 4, PSA 116.6, QED 0.35
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(N)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZVDYFBUMPGZWSK-ZMBIFBSDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): CCCCc1ccc(C(=O)c2cn(CCC)c3ccccc23)c2ccccc12
InChIKey: XHIXPRIGTFMZHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.51, ALogP 6.78, HBA 2, HBD 0, PSA 22, QED 0.33
Compound (SMILES): CCCCc1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LMIHDKFZOCIOPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 369.53, ALogP 3.83, HBA 3, HBD 1, PSA 74.68, QED 0.54
Compound (SMILES): O=C(O)C1CCC(c2ccccc2)C1
InChIKey: IWOLSKRVZNXDNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: Ki = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 190.24, ALogP 2.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CCCn1cc(C(=O)c2c(OC)ccc3ccccc23)c2ccccc21
InChIKey: RTGIZGGGWCYGAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by filtration assay
Measurement: Ki = 79.98 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): CCCCc1ccc(CN(Cc2ccccc2OCC(=O)O)S(C)(=O)=O)cc1
InChIKey: VBBRFPKXFMMYOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 405.52, ALogP 3.45, HBA 4, HBD 1, PSA 83.91, QED 0.62
Compound (SMILES): C[N+]1(CCCNC(=O)c2cnc3c4c(cccc24)-c2ccccc2C3=O)CCOCC1.[I-]
InChIKey: IEBIWRCDLSHNEM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 416.5, ALogP 3.04, HBA 4, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: KLIXJEYHVBGSAB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 405.52, ALogP 3.41, HBA 4, HBD 1, PSA 83.91, QED 0.73
Compound (SMILES): CCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: WMJQFJNBLGORJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 403.54, ALogP 4.01, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIKey: QQZAPBSSIZZJJM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Inhibition of rat EP4 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 403.54, ALogP 3.96, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cccc4ccnc-3c24)CCCCC1.[I-]
InChIKey: DYONUANMQVRPIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 400.5, ALogP 4.41, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): CC[N+](C)(CC)CCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O.[I-]
InChIKey: ZIJMLTWRMMHQJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.49, ALogP 3.66, HBA 3, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
InChIKey: RWOSYWBJWNWJKX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.43, ALogP 4.01, HBA 6, HBD 3, PSA 88.75, QED 0.48
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: JONFDFIXMPXTRH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3ccccc3n2)n1
InChIKey: SBPSWNGBIYLPSD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 366.43, ALogP 4.63, HBA 6, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)n1
InChIKey: AOHITTBIQMSEHG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.45, ALogP 5.35, HBA 6, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): O=C(NCC1CC1)c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: YASHLRFPXFLHSZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.53, ALogP 4.01, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nn[nH]c4c3)c3ccccc3n2)n1
InChIKey: XXWPJNRDUURTHE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 kinase expressed in Sf9 cells
Measurement: IC50 = 3715 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.39, ALogP 4.02, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): Cc1cc(-c2ncsc2C)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIKey: KJGRDYKSNMLUEV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 416.33, ALogP 6.26, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bim BH3 peptide binding to GST-tagged MCL1 (unknown origin) preincubated for 2 mins followed by FITC-labeled Bim BH3 peptide addition measured after 10 mins by fluorescence polarization assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIKey: VEOASTMCRQMHJT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1nnc[nH]1
InChIKey: ZSNBHENTECETHE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.3, ALogP 2.01, HBA 5, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cncs1
InChIKey: KSHRMHMHQXJSKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 424.36, ALogP 3.35, HBA 5, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1
InChIKey: RARIGTIXOLFMAK-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 296.39, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(Br)c1
InChIKey: FQVREDBEJMCMBX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 496.24, ALogP 4.66, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1cccc(C(F)(F)F)c1
InChIKey: VZIOYZFIZGDCDE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 485.34, ALogP 4.92, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCN(CC)C(=S)Nc1sc2c(c1C(=O)O)C(C)CCC2
InChIKey: NSEWXOVGFYEDFR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.49, ALogP 3.92, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3COC(=O)N(C)C)c2n1
InChIKey: RNHHOFSDZDJQQZ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 465.94, ALogP 4.77, HBA 7, HBD 0, PSA 82.37, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[Si](C)(C)C(C)(C)C)[C@H]23)OCO4
InChIKey: IQOBLYMQXROOIM-MYDTUXCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as biotransformation of 7-benzyloxyquinoline
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.62
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CNS(C)(=O)=O)c2n1
InChIKey: AMXRUHFKPMZRML-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist activity at B2 receptor in human HF15 cells assessed as inhibition of bradykinin-induced calcium mobilization
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.97, ALogP 3.62, HBA 7, HBD 1, PSA 99, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: KBIDIMZFSLGVMV-BUHFOSPRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 590.55, ALogP 7.03, HBA 7, HBD 2, PSA 101.8, QED 0.2
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: KJVHTJKPBZOBPJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 363.45, ALogP 4.56, HBA 6, HBD 2, PSA 75.72, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1C(F)(F)F
InChIKey: UTFVVBSUUOGWKT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.6, ALogP 5.76, HBA 7, HBD 3, PSA 128.34, QED 0.21
Compound (SMILES): Cc1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: MFZPMGKERBFJRP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.44, ALogP 5.72, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: AHFWDQSNXFITEU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 404.5, ALogP 4.54, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)c1ccccn1
InChIKey: FQPIEHXRKMCSSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.21, ALogP 2.75, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1C(F)(F)F
InChIKey: MHBGCUBZCUWUDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.45, ALogP 3.55, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2cncnc21
InChIKey: KILAESXRGZQREB-FNORWQNLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human Abl kinase by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.39, ALogP 4.43, HBA 6, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: QRGCYSHRQBEQSP-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 351.83, ALogP 3.47, HBA 6, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFOQGBUQTOGYKI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by tryptophan fluorescence assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.27, ALogP 2.12, HBA 5, HBD 3, PSA 131.34, QED 0.2
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1
InChIKey: PLHNVGUEWZFCEH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.53, ALogP 2.42, HBA 7, HBD 3, PSA 125.97, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(S(=O)(=O)O)o2)cc1
InChIKey: JMDDLWBKVUYEAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.41, ALogP 0.51, HBA 6, HBD 3, PSA 139.7, QED 0.48
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCc1ccc(I)cc1
InChIKey: DTKSODWHAJAKRH-AAAWEMBMSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.3, ALogP 3.02, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): C[C@H](C(=O)N(CCc1ccc(O)cc1)CCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: RDCGSVKRGOJGBT-QHCPKHFHSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of exogenously transfected human Gli2 delta-N-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 493.6, ALogP 5.75, HBA 4, HBD 2, PSA 77.84, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: MLWGGCOCOBXOFA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 262.31, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CNC[C@@H]43)cc2)cc1
InChIKey: IGMGYMIIMYWOOO-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 289.38, ALogP 3.02, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1
InChIKey: XEUBHDVWPSGZRK-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.47, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CC(c1ccccc1C(F)(F)F)n1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: MBTCJFAQKYTMFO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF3B (SINGLE PROTEIN), Homo sapiens
UniProt: O15066
Assay: Inhibition of Kif3B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.51, ALogP 4.15, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): CN1CC[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@H]21
InChIKey: OTUQJXJHMKWSBD-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PXEWPYFQFZXVIQ-HKUYNNGSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Sc2nccc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: BGNRYQCGVJJPRI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.41, ALogP 3.36, HBA 6, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(C#N)cc5)ccc4c3)[C@H]2C1
InChIKey: SVNFUPXRBVBNHU-VWNXMTODSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 353.47, ALogP 4.52, HBA 3, HBD 0, PSA 30.27, QED 0.68
Compound (SMILES): CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21
InChIKey: TXTCSQNFVQAJSC-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.89, ALogP 4.43, HBA 5, HBD 2, PSA 88.76, QED 0.53
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: RPWGPXSVYLHGRZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 410.52, ALogP 2.91, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCOC(=O)c1csc(N/N=C(\C)c2cccnc2)n1
InChIKey: LVHGZKFQYKDJRP-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 6571 nM (pChEMBL 5.179999828338623)
Descriptors: MW 290.35, ALogP 2.55, HBA 7, HBD 1, PSA 76.47, QED 0.52
Compound (SMILES): NCc1ccc(-c2cccs2)s1
InChIKey: FHYTVXBZSXZMGD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 195.31, ALogP 2.94, HBA 3, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2ccc3oc4c(c3c2)CCCC4)o1
InChIKey: HPZKHVKBKHHCPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 374.4, ALogP 4.2, HBA 6, HBD 2, PSA 107.18, QED 0.52
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCN2CCOCC2)o1
InChIKey: ZRVCJILQEUAABA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 0.38, HBA 7, HBD 2, PSA 106.51, QED 0.77
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCCN2CCCC2=O)o1
InChIKey: PDNITXWCWGJDKH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.06, HBA 6, HBD 2, PSA 114.35, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1438.53
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey: NUBQKPWHXMGDLP-BDEHJDMKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 10 mins followed by NADPH addition measured after 20 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): [O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIKey: ZHDBTKPXEJDTTQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 252.32, ALogP 1.75, HBA 4, HBD 0, PSA 53.88, QED 0.47
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc1-2
InChIKey: RQZBMIFWKSDKDP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 474.61, ALogP 2.56, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCCO)c1OC
InChIKey: PUHFIPXGDRIBGU-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.58, ALogP 2.95, HBA 9, HBD 3, PSA 149.18, QED 0.38
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC
InChIKey: YQJQZCMRSICFNE-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 534.62, ALogP 4.54, HBA 8, HBD 2, PSA 128.95, QED 0.33
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIKey: VAOSXQKPRPFALK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 471.57, ALogP 3.27, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2CCCCCC2)o1
InChIKey: KOAJWGCLXJBCOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.36, ALogP 2.77, HBA 5, HBD 2, PSA 94.04, QED 0.67
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
InChIKey: OFJQITMYJIEZGC-TWBCTODHSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 352.42, ALogP -0.88, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC2CNC2)[C@@H](O)[C@H]1O
InChIKey: BULDRNZDSMLACQ-QYVSTXNMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.39, ALogP -1.27, HBA 10, HBD 4, PSA 131.34, QED 0.54
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: IQQSYONWTRBBJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 325.28, ALogP 2.48, HBA 7, HBD 2, PSA 137.18, QED 0.55
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: WVNGOVBNOFPUTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.51, ALogP 2.77, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O
InChIKey: ATJXEJOSDSEZMI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 478.51, ALogP 2.02, HBA 9, HBD 2, PSA 133.13, QED 0.33
Compound (SMILES): Nc1nc(C(=O)NCc2ccc(Cl)cc2)cc(-c2ccco2)n1
InChIKey: BAMQMWONHGJLCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(F)c1F
InChIKey: CVPRRUWIRIRRRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: DFRSOCIMNLONDQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: YFRHZCQZSUBSEY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-KRTYEUFWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-OFMOJSQQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-HNIQDONKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccco2)n1
InChIKey: BENBHTCDSUCPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CGS21680 from human adenosine A1 receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(Cl)c1F
InChIKey: ICSLEKWAWMLPBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CCc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: NQBQXWBCVCHJSE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccccc1
InChIKey: WZMLXVHIWPPLEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.26, ALogP 1.89, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: RYZMJJMMTKGIGG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.8, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)c(F)cc1F
InChIKey: KCGXGCQJUYUMSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Clc1nccc2c1-c1[nH]c3ccc(Br)cc3c1CCN2CC(c1ccccc1)c1ccccc1
InChIKey: YFQNNVLQZIEDLE-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 528.88, ALogP 7.84, HBA 2, HBD 1, PSA 31.92, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: MEKRNVYIIASAEQ-RZBSXSLJSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 396.43, ALogP -1.42, HBA 11, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DADLE from delta opioid receptor in rat cerebellum membrane
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: VIRPSVXGKGPXDV-NDXSAKOMSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.43, ALogP -0.83, HBA 10, HBD 5, PSA 169.74, QED 0.38
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCNc2cccc(Cl)c2)cc1
InChIKey: KNPWKYPFGSHIOM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.9, ALogP 5.98, HBA 3, HBD 1, PSA 38.33, QED 0.4
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(F)c3)cc2c2c1ncn2C
InChIKey: SSKFWKZRFZKTNE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CNc1nc2[nH]c(-c3ccc(F)cc3)cc2c2c1ncn2C
InChIKey: AQRJVDRPEZNKRQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WPHMPNDBLUZOLV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@@H]4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BBEUDIUBZYKMHM-UNVZBQTISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 681.83, ALogP 7.99, HBA 7, HBD 2, PSA 100.46, QED 0.07
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(Br)ccc4n2)CC1)O3
InChIKey: YSOKTSGCYIWLTN-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 505.42, ALogP 4.82, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: IBDWQXAELRUGCY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.52, ALogP 4.38, HBA 7, HBD 1, PSA 94.59, QED 0.6
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(OC(F)(F)F)ccc4n2)CC1)O3
InChIKey: JCOKUVBCQJZMLT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 510.52, ALogP 4.95, HBA 7, HBD 0, PSA 59.95, QED 0.39
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@@H]1C)O3
InChIKey: SZQOJBUUZPJIPU-FPOVZHCZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@H]1C)O3
InChIKey: SZQOJBUUZPJIPU-CTNGQTDRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4ccccc4n2)CC1)O3
InChIKey: KWZZWBAMWMYJDW-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 440.55, ALogP 4.44, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): CCn1nnnc1C(C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: CJHTXBQDGOXBGU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.3, ALogP 4.64, HBA 6, HBD 0, PSA 70.63, QED 0.6
Compound (SMILES): CC(C)CC(c1nnnn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIKey: NCDGQUBAFVZJCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 462.91, ALogP 5.55, HBA 6, HBD 0, PSA 70.63, QED 0.46
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-BTYSMDAFSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of full length human N-terminal GST-tagged TNKS1 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): CCCCCCOc1cccc(C(=O)CCN(C)C)c1
InChIKey: GDFOLQHXPXRCJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.41, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(F)ccc4n2)CC1)O3
InChIKey: SQHSEMNAFSWYMB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 458.54, ALogP 4.58, HBA 6, HBD 0, PSA 50.72, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OCCO)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: BBEMQDVKHJMPAU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.5, ALogP 2.96, HBA 8, HBD 2, PSA 114.82, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-UXHICEINSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1SC
InChIKey: AUIGTMRTVIJXIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 323.5, ALogP 4.5, HBA 4, HBD 0, PSA 29.54, QED 0.34