lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2cccc(-c3cc(Cl)cc(Cl)c3)c2)cc1
InChIKey: QUZUTLPMAJHBLN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.26, ALogP 5.54, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CC[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CC1
InChIKey: NXQHGTIGUQOJSX-QGZVFWFLSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.86, ALogP 5.77, HBA 4, HBD 2, PSA 49.84, QED 0.58
Compound (SMILES): O=c1c2ccc(-c3cccs3)nc2[nH]n1-c1ccccc1
InChIKey: UUYOCHUHVNWETF-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: ZGODVVZVEMSZEQ-JBRKIFEHSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in S2 insect cells using pyroGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate after 1 hr by spectrofluorometry
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1138.47
Compound (SMILES): Cn1cc(-c2nn(CC3CCN(C#N)CC3)c3ncnc(N)c23)cn1
InChIKey: QIGXWHRSTSVZHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.39, ALogP 1, HBA 9, HBD 1, PSA 114.47, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(Cl)cc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIKey: JBSXGTOIAIIBJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.93, ALogP 5.02, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1Cl
InChIKey: QZBNLNSRWUIDEA-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 348.23, ALogP 4.84, HBA 1, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ccccc1C(F)(F)F)c1ccc2cccnc2c1
InChIKey: JOMVQQIEZJEVHN-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.39, ALogP 6.93, HBA 2, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): N#Cc1nc(Nc2cccc([N+](=O)[O-])c2)nc(NC2CCNCC2)n1
InChIKey: ZBAFFXDNRIXACA-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.35, ALogP 1.56, HBA 9, HBD 3, PSA 141.69, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(OCc3ccccc3)cc1)CC2
InChIKey: RPNKNAGECNQMPS-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 389.5, ALogP 4.84, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: AYRVAWJAEPERNV-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 3.05, HBA 3, HBD 1, PSA 44.81, QED 0.95
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(-c4cnco4)cc3)nc(-c3ccco3)c2)cc1
InChIKey: SFSYMMFMHNQZAR-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.43, ALogP 5.43, HBA 5, HBD 1, PSA 95.15, QED 0.42
Compound (SMILES): O=C(CCCCCn1cc(-c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)nn1)NO
InChIKey: NADNYELKQFTDJV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.55, ALogP 5.46, HBA 7, HBD 3, PSA 104.96, QED 0.12
Compound (SMILES): CCN1CCN(C(=O)c2oc3c(C(N)=O)c(O)cc(OC)c3c2C)CC1
InChIKey: SXZASYNTPAITEI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.4, ALogP 1.33, HBA 6, HBD 2, PSA 109.24, QED 0.85
Compound (SMILES): Cc1cc2c(-c3cccc(-n4cnc5ccccc5c4=O)c3C)ccc(C(N)=O)c2[nH]1
InChIKey: QCHPUFDUGNCATD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.46, ALogP 4.25, HBA 4, HBD 2, PSA 93.77, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cc1
InChIKey: ACRUMWQWRZNCLH-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 358.24, ALogP 4.29, HBA 1, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): Cc1cc(C)cc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: QOBCJCKXSAEISL-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 5.2, HBA 5, HBD 2, PSA 62.98, QED 0.52
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OEODGXYWIGASDE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1
InChIKey: HAKAXIVHVVRKQD-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1.424 nM (pChEMBL 8.850000381469727)
Descriptors: MW 429.52, ALogP 3.99, HBA 4, HBD 4, PSA 86.38, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FJZVQTFTHCKMPQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.54, ALogP 3.82, HBA 6, HBD 5, PSA 139.2, QED 0.21
Compound (SMILES): CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: BCQGTFFXCWKNAL-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.53, ALogP 2.44, HBA 5, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): C=Cc1oc2ccccc2c(=O)c1CN(C)/C=C/C(=O)OC
InChIKey: XXGUTUFLGHMCMA-MDZDMXLPSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 2.55, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIKey: CZDPNGXSDHUMIN-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 348.45, ALogP 4.14, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2ccc(C(=O)O)cc2o1
InChIKey: QDQNVXRJROVWNY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.62, ALogP 7.06, HBA 5, HBD 2, PSA 92.43, QED 0.23
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1c(C(=O)O)c1ccccn21
InChIKey: IWTDBHRFVHGMBT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 291.26, ALogP 2.41, HBA 4, HBD 1, PSA 75.85, QED 0.58
Compound (SMILES): CN1CCC(CCCOc2cccc(CC(=O)Nc3nc(-c4ccncc4)cs3)c2)CC1
InChIKey: JZOJZTZEIXHSQT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 450.61, ALogP 4.89, HBA 6, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): COCCOCC(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)c(C#N)c2s1
InChIKey: OIBKDKVYIBWUMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 602.57, ALogP 5.9, HBA 8, HBD 2, PSA 122.57, QED 0.16
Compound (SMILES): CNC(=O)c1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: YMTMRNSTPWNPHM-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 2.88, HBA 3, HBD 3, PSA 80.47, QED 0.66
Compound (SMILES): Cc1sc(-c2cnccn2)nc1OCc1ccc(CN2CCCC2)cc1
InChIKey: DSUVKTNDVZYCQF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.49, ALogP 4.08, HBA 6, HBD 0, PSA 51.14, QED 0.66
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCC(=O)NO
InChIKey: VCSWKVVNDGIYJO-LJAQVGFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.58, ALogP 3.35, HBA 10, HBD 3, PSA 157.05, QED 0.12
Compound (SMILES): Cn1nc(C2(C)CC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: YESLTOGPBFELKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.38, ALogP 3.64, HBA 5, HBD 2, PSA 71.42, QED 0.6
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2COC2)c1
InChIKey: ZDUUJAZQZQAJEO-DENIHFKCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.59, ALogP 3.73, HBA 6, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCc3ccccc3)cc1OC2(C)C
InChIKey: DDDWBLNFJLSGSY-KOONVYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 419.57, ALogP 6.38, HBA 4, HBD 1, PSA 51.05, QED 0.26
Compound (SMILES): O=C(OCC1CCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: YEPIVDHPDVHGOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.45, ALogP 5.85, HBA 7, HBD 0, PSA 76.38, QED 0.32
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc4ccccc4[nH]3)C2=O)cc1
InChIKey: CIMRREAXHKBLAC-SFQUDFHCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.39, ALogP 3.4, HBA 3, HBD 2, PSA 82.27, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(CCl)cc1)N[C@@H](COP(=O)(O)O)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: LRDBMUOWCPZQDD-INIZCTEOSA-N
Target: 14-3-3 protein sigma (SINGLE PROTEIN), Homo sapiens
UniProt: P31947
Assay: Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 527.85, ALogP 0.79, HBA 7, HBD 5, PSA 172.52, QED 0.21
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: FJIIQQZRTHPVPO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in [3H]-NE uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 2.73, HBA 5, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: GFZZUAFZBKEOHV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 347.42, ALogP 3.98, HBA 2, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIKey: PGVYQZXESBBDPZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of C-terminal His-tagged recombinant human ACC1 (1 to 2383 residues) expressed in Baculovirus infected Sf9 insect cells using acetyl CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 4726 nM (pChEMBL 5.329999923706055)
Descriptors: MW 442.44, ALogP 4.24, HBA 3, HBD 1, PSA 69.3, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccco2)ccc1O
InChIKey: HLMCSUKQRLAWJT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 24 hrs
Measurement: EC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 204.18, ALogP 2.35, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: ZVFATXYAORNOHI-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.43, ALogP 3.72, HBA 3, HBD 2, PSA 68.44, QED 0.7
Compound (SMILES): Cc1csc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)c1
InChIKey: NGFBVZDHBYHLOL-KIHHCIJBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 533.73, ALogP 6.32, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1
InChIKey: JJORRBCYBDRPQU-AFARHQOCSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 417.53, ALogP 4.82, HBA 5, HBD 1, PSA 82.85, QED 0.64
Compound (SMILES): CCC(CC)Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12
InChIKey: MMMLOSDFXADVIH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.85, ALogP 5.77, HBA 4, HBD 2, PSA 49.84, QED 0.59
Compound (SMILES): CS(=O)(=O)CCn1cc(-c2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc3[nH]ccc23)cn1
InChIKey: JFQQBNFAFHCQKT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 568.66, ALogP 3.39, HBA 10, HBD 5, PSA 183.99, QED 0.09
Compound (SMILES): Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCOC[C@H]3O)nc21
InChIKey: AUKATKSQEIQIBB-TZIWHRDSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.55, ALogP 3.17, HBA 7, HBD 2, PSA 89.27, QED 0.49
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccccc1)C4=O
InChIKey: CUSKOUODFUCTLD-JKJZWWNGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.41, ALogP 3.83, HBA 7, HBD 2, PSA 110.13, QED 0.55
Compound (SMILES): NCCCNC(=O)c1ccc(Cl)cn1
InChIKey: QTGUORVDAFMAOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat MAOB using benzylamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 35870 nM (pChEMBL 4.449999809265137)
Descriptors: MW 213.67, ALogP 0.81, HBA 3, HBD 2, PSA 68.01, QED 0.73
Compound (SMILES): O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(=O)[nH]c1
InChIKey: UDOMJNZQWLGPMB-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.31, ALogP 3.59, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: QRLGVNJFMUHYGF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
Measurement: IC50 = 2662 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.39, ALogP 3.67, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: LTTNSZLIGPASHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.42, ALogP 5.15, HBA 4, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): COc1ccc(Nc2c(NC3(CCCCC(=O)NO)CCC3)c(=O)c2=O)cc1
InChIKey: YEIUOKBDUKQCEC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 387.44, ALogP 2.44, HBA 7, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): CC(C)=CCc1ccc2c(c1O)C(=O)CC(c1ccccc1O)O2
InChIKey: YHQFUGQCMFOGED-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccnc2o1
InChIKey: QLXAWIQXLUEPLA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 425.6, ALogP 6.76, HBA 5, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIKey: GAYGPDMQHMBNJS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 557.64, ALogP 6.72, HBA 7, HBD 2, PSA 95.48, QED 0.18
Compound (SMILES): CNC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: BICVABYUBFJVOQ-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.63, HBA 2, HBD 2, PSA 51.37, QED 0.82
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2ccc(-c3ccc(F)cc3)cc2)ccc1OCC(=O)O
InChIKey: VATCAZWUKHPBQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.57, ALogP 8.5, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): O=C(NCc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: DOHKETGHTSSDCM-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.2, HBA 2, HBD 2, PSA 51.37, QED 0.77
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cc3ccccc3[nH]2)C1=O
InChIKey: WAJHWEZGRHLEKK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.36, ALogP 3.14, HBA 3, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1ccc(C)s1)C4=O
InChIKey: OYRBVDOZOYBSBC-YRPGIQBKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 450.47, ALogP 4.2, HBA 8, HBD 2, PSA 110.13, QED 0.52
Compound (SMILES): CN(C)CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: MINVBYABALSTPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 591.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 397.49, ALogP 0.61, HBA 9, HBD 1, PSA 110.99, QED 0.67
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H]2OCC[C@H]12)C(C)C
InChIKey: PYLBUGZKLHPNGY-GAAJZYHYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 808.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 682.86, ALogP 1.58, HBA 10, HBD 6, PSA 205.78, QED 0.13
Compound (SMILES): Cc1sc(-c2ccccc2)nc1OCCCN1CCCCC1
InChIKey: JXDBJDRFRBJBEG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.47, ALogP 4.37, HBA 4, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: AUJVQJHODMISJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.61, ALogP 6.14, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC[Se]CCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: UZSFYLIUYQUYMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.64
Compound (SMILES): N#Cc1cc(-n2cc(-c3ccncc3)nn2)ccc1OC1CCCC1
InChIKey: SWSLMFRAIVGHQX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 331.38, ALogP 3.52, HBA 6, HBD 0, PSA 76.62, QED 0.73
Compound (SMILES): CN(C)c1ccc(-n2cnc3ccc(-c4ccnc5ccccc45)cc3c2=O)cc1
InChIKey: LFGPPGLIGMKECF-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 392.46, ALogP 4.67, HBA 5, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)COCCOCCOCC(=O)Nc3nc4ccc(Oc5ccc(F)c(NC(=O)Cc6cccc(C(F)(F)F)c6)c5)c(C#N)c4s3)sc12
InChIKey: JLVNUPOSARBLTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal 6x-His-tagged BRAF kinase domain (unknown origin) expressed in baculovirus infected Sf9 insect cells co-expressing mouse p50cdc37 using C-terminal His-tagged/N-terminal GST-tagged full length human MEK1 as substrate after 1 hr by ELISA
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1159.06
Compound (SMILES): O=C(NCCCN1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1
InChIKey: LAKQIQWNNDIGLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 1.97, HBA 6, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): C[C@H](NC(=O)N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)C(F)(F)F
InChIKey: ONZGGZVXEGIWTB-ZANVPECISA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity at mouse TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced intracellular calcium levels preincubated for 2.5 mins followed by icilin addition by CCD-camera-based FLASH luminometric analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 459.31, ALogP 5.46, HBA 2, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): Cn1nnc2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: APSUVHKHPGHZAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 265.28, ALogP 1.98, HBA 6, HBD 2, PSA 84.31, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KWUYBPPEGTWYTB-WECWCDFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 782.9 nM (pChEMBL 6.110000133514404)
Descriptors: MW 501.67, ALogP 5.04, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CN1CCC(CCCCc2ccc(S(=O)(=O)Nc3c(N4CCCC4)ccc4ncccc34)cc2)CC1
InChIKey: HRSWREJECUVHPS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.72, ALogP 5.69, HBA 5, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): CC(C(=O)O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: WGFKCSVMRXNZBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.41, ALogP 4.42, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COCCn1cc(-c2nn(CC3CCN(C(=O)CC#N)CC3)c3ncnc(N)c23)cn1
InChIKey: KXTLBWKWOFYJCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 315.3 nM (pChEMBL 6.5)
Descriptors: MW 423.48, ALogP 1.07, HBA 10, HBD 1, PSA 140.77, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1cnc2ccccc2c1=O
InChIKey: TXIUPNHPXDVAAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 506.61, ALogP 4.82, HBA 5, HBD 3, PSA 114, QED 0.32
Compound (SMILES): CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: ADKLHRQMUXRWQQ-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4.699 nM (pChEMBL 8.329999923706055)
Descriptors: MW 476.58, ALogP 3.54, HBA 5, HBD 5, PSA 111.72, QED 0.26
Compound (SMILES): COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1
InChIKey: WOGPSXAJPRAXBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 347.37, ALogP 1.51, HBA 7, HBD 4, PSA 116.76, QED 0.22
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCCC(=O)NO
InChIKey: DRNIPRWPICTNKW-YTTGMZPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 591.66, ALogP 4.52, HBA 10, HBD 3, PSA 157.05, QED 0.09
Compound (SMILES): COc1cccc(OC)c1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: GCCVGPUSVIZSQH-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 3.54, HBA 4, HBD 2, PSA 69.83, QED 0.73
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCC#CCC[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ICPLDAGNUBFYDI-RRMLGFFMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 in human MCF-7 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 882.11, ALogP 5.98, HBA 11, HBD 6, PSA 206.74, QED 0.11
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccncc2)CC1
InChIKey: CUHHVTMPOPPCEK-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 2.44, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)OC(=O)C(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: NGHKLZNREIXDGF-GNEWWROOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 481.63, ALogP 4.26, HBA 6, HBD 0, PSA 57.23, QED 0.57
Compound (SMILES): O=C(NCO)c1ccc(Cl)cc1
InChIKey: WAIWUONKPOXLDW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 185.61, ALogP 1.02, HBA 2, HBD 2, PSA 49.33, QED 0.68
Compound (SMILES): Cc1nc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: JWYJAXVOVLDVAL-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 488.64, ALogP 4.15, HBA 7, HBD 2, PSA 96.17, QED 0.47
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(F)c2)n(-c2ccccc2)n1
InChIKey: LGNBCPFDDGGNMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 562.55, ALogP 6.28, HBA 8, HBD 1, PSA 103.79, QED 0.22
Compound (SMILES): NC(=O)c1ccccc1-c1ccc(S(=O)(=O)[C@H]2CC[C@H](Nc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: IXTNPMKCMGIAOT-KESTWPANSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 503.55, ALogP 5.06, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): Brc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIKey: COFMFANODKSCFO-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.26, ALogP 5.34, HBA 5, HBD 2, PSA 62.98, QED 0.48
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: FQLIWEMJPBTPEX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.62, ALogP 4.99, HBA 6, HBD 5, PSA 139.2, QED 0.15
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ncc23)c2c(N)ncnc21
InChIKey: VUYWDRJRXVAGSK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in ABL phosphorylation at Y412 residue incubated for 3 hrs by immunoblotting assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 516.65, ALogP 4.35, HBA 8, HBD 1, PSA 88.99, QED 0.36
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)Nc1ccccc1F
InChIKey: WRFKTKFVOZXNBA-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3.575 nM (pChEMBL 8.449999809265137)
Descriptors: MW 462.53, ALogP 4.52, HBA 4, HBD 5, PSA 98.41, QED 0.22
Compound (SMILES): O=C(NCCCN1CCN(c2ccccn2)CC1)c1cccc2ccccc12
InChIKey: VCILBLFRYNCBAY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]5-HT uptake by micro beta scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.18, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): O=C1NCCN1CCN(CC(O)c1ccccc1)CC(O)c1ccccc1
InChIKey: PMAXVTXGRFLVMC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 369.46, ALogP 1.78, HBA 4, HBD 3, PSA 76.04, QED 0.63
Compound (SMILES): Cc1coc2ncnc(Nc3ccc(N(C)C)cc3)c12
InChIKey: AGTISXVWCFCHFO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 268.32, ALogP 3.34, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12
InChIKey: LKFFEAZVODAFLR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGF-BB-induced PDGFRbeta activation in human SH-SY5Y cells pretreated for 60 mins followed by PDGF-BB addition and measured after 10 mins by ELISA
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 297.36, ALogP 4.09, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccccc3)nnnc12
InChIKey: UDUAZEMRHDWODF-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.3, ALogP 1.74, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Cc1nncn1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: DRMIWPCMCBXOEN-NFBKMPQASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.61, ALogP 3.84, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1
InChIKey: YXJPLEKIYDOIFE-YCNYHXFESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 502.66, ALogP 5.92, HBA 5, HBD 3, PSA 82.03, QED 0.12
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: NUZKZOMJWRAJCG-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.83, HBA 2, HBD 2, PSA 51.37, QED 0.75