lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(C(=O)N(C)C)cc(S(=O)(=O)Nc3cccc(NCCNC(=O)c4cccc(C)c4)c3)c-2cc1
InChIKey: QIRVLBIVORZLIC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 544.68, ALogP 4.75, HBA 5, HBD 3, PSA 107.61, QED 0.26
Compound (SMILES): CC[C@H](C)n1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2ccc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: AMIZIMXAABJORR-NRFANRHFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCC(=O)NCCCCC#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)cc3)c2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCC(=O)NCCCCC#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)cc3)c2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCC(=O)NCCCCC#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)cc3)c2)C(C)(C)C)cc1
InChIKey: SGPJZBNIXYNFLE-IAOVORJPSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1318.74
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIKey: VELXPGHZTNLGON-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.31, ALogP 4.65, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C(=O)c4nc(-c5ccc6c(c5)N(C5CCCC5)[C@H](C)C(=O)N6C)n(-c5ccc(C)cc5)n4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: ROJDKAAHKNOZPT-LQFQNGICSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of full length BRD4 (unknown origin) transfected in HEK293 cells incubated for 20 hrs measured by NanoBRET BRD4/Histone H3.3 interaction assay kit
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 941.15, ALogP 7.62, HBA 12, HBD 0, PSA 149.14, QED 0.15
Compound (SMILES): CN1CCCC(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)nc23)C1
InChIKey: RFAXYHNHZIZZOL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 366.47, ALogP 2.29, HBA 6, HBD 2, PSA 81.17, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3cccc(C(F)(F)F)n3)c(C)nc12
InChIKey: XRFGXWKZYTWBSK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.31, ALogP 5.14, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): NC(=O)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: FWRYMEIYKUWXTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 6363.9 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.24, ALogP 2.23, HBA 5, HBD 2, PSA 101.37, QED 0.85
Compound (SMILES): CSc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
InChIKey: BFMYYZVQNCGWPY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.53, ALogP 6, HBA 4, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ccc(C(=O)c3ccccc3)c2)cc1
InChIKey: JJCGGKPYCQHVLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.38, ALogP 2.36, HBA 4, HBD 1, PSA 82.16, QED 0.75
Compound (SMILES): CCOP(=O)(OCC)c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: LYGKXGLLHHJZGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I](+/-)DOI binding to 5-HT2AR (unknown origin ) expressed in HEK293 cells assessed as inhibition constant by scintillation counter analysis
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 324.36, ALogP 3.16, HBA 4, HBD 1, PSA 54.56, QED 0.76
Compound (SMILES): COc1cccc(-c2ccccc2CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: MFRGANBNUOPMSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1c(F)cccc1F
InChIKey: GGSAQMMGWNNWEU-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.3, ALogP 3.48, HBA 3, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): O=C(CCCc1ccc(-c2cccnc2)s1)NCc1ccc(O)cc1
InChIKey: JSCUJKWMVMFEDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 352.46, ALogP 4.15, HBA 4, HBD 2, PSA 62.22, QED 0.67
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCCN(C3COC3)C2)s1
InChIKey: AVKQNCKOLDBANN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 517.01, ALogP 3.46, HBA 10, HBD 1, PSA 111.59, QED 0.47
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4nn(C)cc4c3)ccc2[nH]1
InChIKey: MUXYVBPLPXBOPG-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: GBWMZZANOFNENZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 3723 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.5, ALogP 2.53, HBA 4, HBD 3, PSA 104.37, QED 0.72
Compound (SMILES): Cc1[nH]c2ccc([C@]3(C)N=C(c4ccc5[nH]c(=O)n([C@H](C)C(C)(C)C)c5c4)C(=O)N3)cc2c1C
InChIKey: YIPVVTALMTYDCW-CHAGWJKLSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 4.83, HBA 4, HBD 3, PSA 95.04, QED 0.41
Compound (SMILES): O=C(O)c1ccc(C(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)cc1
InChIKey: DILNOVPXGAIPHO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 556.8, ALogP 7.76, HBA 3, HBD 1, PSA 74.68, QED 0.24
Compound (SMILES): Cc1ccc(Cn2c(Nc3cc4sc(C)nc4cc3C)nc(=O)c3[nH]cnc32)cc1
InChIKey: VPMIYCMAZDJOBF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.51, ALogP 4.45, HBA 7, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(N3CCN(Cc4ccc(C(=O)NO)cc4)CC3)ccn2)cc1
InChIKey: NRHCJWPPUOYVTE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.2, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(N5CCNCC5)c4)C3)c2)CC1.Cl.Cl.Cl
InChIKey: BZZBSLQYACPCDP-YDULTXHLSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 491.64, ALogP 1.73, HBA 7, HBD 2, PSA 84.05, QED 0.66
Compound (SMILES): Cc1cc(N)nc(C#Cc2cc(CN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: NDUOQNBJYNAXGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 301.34, ALogP 2.71, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YKMXVYOZBMWMJD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 376.5, ALogP 5.42, HBA 4, HBD 1, PSA 33.73, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc3ncc(C(N)=O)c(Nc4cccc(Br)c4)c3c2)csc1N
InChIKey: IXWIPBLBSYXVOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.35, ALogP 5.02, HBA 6, HBD 3, PSA 117.82, QED 0.39
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Br)c([S@+](C)[O-])cc2OC)s1
InChIKey: RUASLLHMSQSKIS-LJAQVGFWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.4, ALogP 3.68, HBA 8, HBD 1, PSA 109.29, QED 0.52
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)c2ccc(N)cc21
InChIKey: HPSKLFWGMXKJLX-RIYZIHGNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 activity (unknown origin) by Eurofins radiometric assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 294.31, ALogP 2.48, HBA 3, HBD 2, PSA 83.63, QED 0.66
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCC(=O)N(C)C)C3)cc1C#N
InChIKey: YCXAMVMWVOWNNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 567.4 nM (pChEMBL 6.25)
Descriptors: MW 449.55, ALogP 3.68, HBA 5, HBD 0, PSA 82.87, QED 0.61
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C(=O)N(C)C)cc2)s1
InChIKey: AGIARXLNAYEMGH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.46, ALogP 2.87, HBA 7, HBD 1, PSA 97.31, QED 0.71
Compound (SMILES): CCC([Se]c1cccc2ccccc12)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZBYKFBQKHUJCFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.44
Compound (SMILES): N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: AMJPALGZWXBOKQ-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.5, ALogP 4.37, HBA 7, HBD 1, PSA 99.73, QED 0.49
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc([N+](=O)[O-])o2)C1
InChIKey: CRUIIWMTKDWEDF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 47.35 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.46, ALogP 3.07, HBA 9, HBD 1, PSA 153.05, QED 0.28
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(OC)cc1
InChIKey: CHNXRVLXFOXYEC-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 450.52, ALogP 2.57, HBA 9, HBD 1, PSA 99.21, QED 0.43
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2cc(O)c(O)c(O)c12
InChIKey: OGTTXCRRUUYOJL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 284.27, ALogP 1.63, HBA 5, HBD 4, PSA 106.44, QED 0.54
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(Cl)c(I)c2)c1
InChIKey: UZZXJSVAKYWEHP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.59, ALogP 3.2, HBA 2, HBD 0, PSA 36.17, QED 0.47
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(C3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: BOBDKNYKACMVAS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.52, ALogP 7.48, HBA 5, HBD 1, PSA 62.66, QED 0.33
Compound (SMILES): CCCCOc1c(O)cc(Br)c2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: ANDDNJUYPNMKJQ-FQEVSTJZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.41, ALogP 5.48, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: VKBVPNSUAROFRU-AIGSBURYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 865.45, ALogP 1.72, HBA 10, HBD 8, PSA 289.29, QED 0.07
Compound (SMILES): COc1cccc(-c2cc3cc(Cl)ccc3oc2=O)c1
InChIKey: ZPJQCWZHXDODCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 286.71, ALogP 4.12, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
InChIKey: YBCFFJLDKVTSPF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 594.69, ALogP 4.89, HBA 9, HBD 1, PSA 94.4, QED 0.29
Compound (SMILES): COc1nc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1N1CCOCC1
InChIKey: NKXYOKLDTJGMLK-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged SOS1 (unknown origin) /His6-Tev tagged K-Ras G12C mutant (unknown origin) (1 to 169 residues) protein-protein interaction incubated for 30 mins by alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.45, ALogP 4.51, HBA 7, HBD 1, PSA 72.4, QED 0.56
Compound (SMILES): COc1ccc(-n2cc(COc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIKey: HVVCJUCHVNOVKE-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 25370 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.81, ALogP 4.06, HBA 6, HBD 0, PSA 62.06, QED 0.53
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIKey: JXTDBIVBSAFNBJ-PLCURSASSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to NSD2 PWWP1 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1238.46
Compound (SMILES): Cc1ccccc1NC1=C([N+](=O)[O-])C2(NN1)C(=O)Nc1ccc(Cl)cc12
InChIKey: RQYVARKFKXYBJJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 371.78, ALogP 2.46, HBA 6, HBD 4, PSA 108.33, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)N(CCCCN)N=C2CCc1ccc(O)cc1.Cl
InChIKey: WQFLWELYLLSFGF-UHFFFAOYSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 665.84, ALogP 7.85, HBA 5, HBD 2, PSA 102.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(C#N)cc2)c(C)c1
InChIKey: LPQUQGQNMGKMNE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 448.57, ALogP 5.55, HBA 3, HBD 2, PSA 85.91, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NCCO)c23)ccc1N(C)CCN(C)C
InChIKey: CFZBUGFGRWKJKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 500.6, ALogP 4.08, HBA 8, HBD 3, PSA 106.76, QED 0.26
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CC[C@@]23CCOC3)s1
InChIKey: UWCXTCFPTHUBGA-VGSWGCGISA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.97, ALogP 4.17, HBA 9, HBD 1, PSA 108.35, QED 0.52
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CC2)CNC(=O)C3)cc1
InChIKey: CHZBASUMCBAPGP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.49, ALogP 3.55, HBA 4, HBD 2, PSA 73.91, QED 0.72
Compound (SMILES): Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc(NC[C@@H](C)O)c1C#N
InChIKey: ZQIGZVMVEJZRSJ-MRVPVSSYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production preincubated for 15 mins followed by ATP/LPS addition measured after 2 hrs by ELISA assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 352.32, ALogP 2.84, HBA 6, HBD 3, PSA 102.06, QED 0.78
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3C(C)(C)C)c3cc[nH]c3n1)CN(C)CC2
InChIKey: YYVTWKLGWJTBBC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 456.59, ALogP 5.74, HBA 6, HBD 3, PSA 78.1, QED 0.36
Compound (SMILES): COc1ccc(OC)c2c1sc1nnc(NC(C)=O)n12
InChIKey: ZFYOIOFGXAAHNR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 292.32, ALogP 1.92, HBA 7, HBD 1, PSA 77.75, QED 0.8
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(=O)c4ccccc4o3)cn2c1
InChIKey: VADSGHXOYYEAAT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.35, ALogP 2.68, HBA 5, HBD 1, PSA 76.61, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(C(C)(C)C)cc2)CC1
InChIKey: XSRFHBAHNKMQSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.69, ALogP 5.99, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4F)[nH]n3)cc2)no1
InChIKey: RAISKELUUOXOPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 548.62, ALogP 5.52, HBA 7, HBD 3, PSA 117.54, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: BGRYBJIQYBKCOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Z-Lys(Ac)-AMC as substrate measured after 5 min by ascent Fluoroskan microplate reader analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 578.72, ALogP 5.21, HBA 6, HBD 3, PSA 120.66, QED 0.23
Compound (SMILES): CC(C)COc1ccc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: PWIRYQALFYFLGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 3.37, HBA 4, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2ccccc2F)cc1F
InChIKey: UHTXVAIGPDADKE-HKLRHMNMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.35, ALogP 4.82, HBA 5, HBD 2, PSA 99.42, QED 0.21
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCCO[N+](=O)[O-]
InChIKey: JPXZXYXZZVATSK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.54, ALogP 3.62, HBA 8, HBD 1, PSA 110.59, QED 0.31
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cc(OCCCCCCCCCCO)cc(OCCCCCCCCCCO)c21
InChIKey: CPXGIOSKMJWGJT-MKFPQRGTSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase (unknown origin) by spectrophotometeric analysis
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 566.78, ALogP 8.29, HBA 6, HBD 2, PSA 85.22, QED 0.1
Compound (SMILES): Cc1cccc(/N=N/c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1
InChIKey: VDVFDSRRKNMRSY-ZQHSETAFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 440.93, ALogP 7.07, HBA 4, HBD 0, PSA 49.96, QED 0.31
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cccc(N)c1
InChIKey: KIOAVFORMXRGTD-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 573.7, ALogP 5.85, HBA 8, HBD 3, PSA 143.18, QED 0.17
Compound (SMILES): COc1cccc(CC2NC(=O)[C@H](CC(C)C)NC2=O)c1I
InChIKey: TXVIVJOXPPPEFA-PXYINDEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.26, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: DWVPGBULXLHTTA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 459.59, ALogP 3.81, HBA 5, HBD 2, PSA 66.73, QED 0.32
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: FANUXQYVRUHAAH-LSCVHKIXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 2.96, HBA 5, HBD 2, PSA 71.31, QED 0.79
Compound (SMILES): CN(C)CCCOc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)cc1
InChIKey: SXKSLCBKGAGNDT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.55, ALogP 4.48, HBA 6, HBD 1, PSA 91.66, QED 0.46
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: QUHKJAZRLNYDCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.48, ALogP 4.14, HBA 7, HBD 1, PSA 88.65, QED 0.53
Compound (SMILES): N#Cc1ccn(-c2ccc(C(=O)Nc3cc(C4CC4)c(F)cc3C(=O)[O-])nn2)c1.[Li+]
InChIKey: AOQRPYYNTNBOGX-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 29490 nM (pChEMBL 4.53000020980835)
Descriptors: MW 391.36, ALogP 3.11, HBA 6, HBD 2, PSA 120.9, QED 0.69
Compound (SMILES): Fc1cccc(/C=N/c2cnc3[nH]cc(-c4cncc(F)c4)c3c2)c1
InChIKey: AOAMCMGMDKVPBS-HCGXMYGOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.33, ALogP 4.65, HBA 3, HBD 1, PSA 53.93, QED 0.55
Compound (SMILES): COC(=O)[C@@H](C)[C@@H]1CC[C@](C)(CC/C=C(\C)CCC2=C(C)CCCC2(C)C)OO1
InChIKey: KGRANTXTMXDAIF-RWNVOVBXSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.61, ALogP 6.7, HBA 4, HBD 0, PSA 44.76, QED 0.26
Compound (SMILES): OC(CCN1CCC(Cc2ccccc2F)CC1)c1ccc2[nH]ncc2c1
InChIKey: OEPGKWMYSPGIBB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.47, ALogP 4.08, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1
InChIKey: SWGYLHKTBMYBQC-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 442.99, ALogP 4.84, HBA 3, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): O=C(NO)c1nc(COc2ccc(-c3ccccc3)cc2)no1
InChIKey: QOAHEQOJOPUMEH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 311.3, ALogP 2.43, HBA 6, HBD 2, PSA 97.48, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)nc12
InChIKey: RJTQBPCQZQSZFF-HNNXBMFYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 350.81, ALogP 3.71, HBA 5, HBD 1, PSA 72.28, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2coc3cccc(O)c3c2=O)cc1
InChIKey: GUGRUXJOZQVYJD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1)C1CCCCC1
InChIKey: MGGDKBYPQBWBGL-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 3.47, HBA 3, HBD 3, PSA 86.46, QED 0.69
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3c(O)cccc3c21
InChIKey: NOULKDMEQLCDNE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 341.33, ALogP 3.54, HBA 3, HBD 4, PSA 97.98, QED 0.32
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(O[C@H](C)c4ccccc4)cc(C(=O)O)cc3s2)cc1F
InChIKey: PRBDVRBLOLEPHS-GFCCVEGCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 439.47, ALogP 5.16, HBA 5, HBD 3, PSA 104.31, QED 0.38
Compound (SMILES): CCC(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: KYTLCUPULWMQMP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 483.66, ALogP 3.64, HBA 7, HBD 2, PSA 78.96, QED 0.47
Compound (SMILES): CC[P+](Bc1cccc(O)c1)(CC)CC
InChIKey: LDAXHQVVSFFRKT-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.08
Compound (SMILES): COC(=O)c1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIKey: BMOJVCOEERFCML-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.46, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1cccc(-c2nccs2)c1
InChIKey: OOHMLXHBRAUWFG-ABYGYWHVSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 775.84, ALogP 5.9, HBA 8, HBD 3, PSA 160.45, QED 0.16
Compound (SMILES): NCCNC(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NHZDFSAEZKJJHU-GMIOVBLFSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 712.69, ALogP -4.93, HBA 20, HBD 10, PSA 346.31, QED 0.07
Compound (SMILES): Cn1nc(Nc2cccc(-c3ccc4c(c3)OCCO4)c2Cl)c2ccc(CN[C@H](CO)C(=O)O)cc21
InChIKey: ZYXZCSWYCFTIGJ-HXUWFJFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 2 hr by TR-FRET assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 508.96, ALogP 3.94, HBA 8, HBD 4, PSA 117.87, QED 0.28
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: WICDAAXKLHGTKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 635.6, ALogP 7.63, HBA 9, HBD 1, PSA 100.91, QED 0.13
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: PBMSGGARVNHIAW-GXFFZTMASA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 366.32, ALogP 3.93, HBA 3, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CC(=O)N1CCC[C@H](Cn2c(-c3cc(C)c(=O)n(C)c3)nc3ccccc32)C1
InChIKey: MNTDAFSSVDSOMT-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 378.48, ALogP 2.97, HBA 5, HBD 0, PSA 60.13, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=S)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C
InChIKey: GDKLDALGJZVEKT-MCUUEWDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of untagged SARS-CoV-2 JPN/TY/WK-521 Main protease using FRET-based UIVT3 as substrate by continuous fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 669.77, ALogP 4.01, HBA 7, HBD 3, PSA 120.5, QED 0.22
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ncccn3)cc2)cc1.Cl
InChIKey: RRDMTABVFBNKND-IKBWAYBGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA tagged GPR88 (unknown origin) expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET Assay
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 460.58, ALogP 3.79, HBA 6, HBD 1, PSA 90.57, QED 0.5
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccc(Cl)cc2)c2c(CC)noc2n1
InChIKey: BCIOPRYDCBCRGF-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.83, ALogP 3.66, HBA 7, HBD 1, PSA 90.14, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4cccnc4C)cc23)cc1
InChIKey: XCVFTYZRMUNHEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.43, ALogP 4.81, HBA 6, HBD 1, PSA 59.93, QED 0.57
Compound (SMILES): C=CC(=O)N1C[C@H]2CCOc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@H]1C
InChIKey: KYVBBJIEKCCZTM-CHWSQXEVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.91, ALogP 4.31, HBA 6, HBD 1, PSA 78.79, QED 0.54
Compound (SMILES): COC(=O)c1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(SC)cc5)C4)ncnc3n2)cc1
InChIKey: SSQCTASAALQWNS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 516.63, ALogP 3.86, HBA 9, HBD 1, PSA 102.24, QED 0.29
Compound (SMILES): Cl.OC[C@@H]1N[C@@H]([C@@H](O)CCCCCCc2ccc(F)c(F)c2)[C@H](O)[C@H]1O
InChIKey: OEIIJENWPAHJRA-HGIJKBOGSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 359.41, ALogP 0.87, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): Clc1cccc2c1C=CC1(CCNCC1)O2
InChIKey: ALOKBPBZPPQHDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Partial agonist activity at human 5-HT2BR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.71, ALogP 2.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)OCCN(S(=O)(=O)CCO)C3)cc1C#N
InChIKey: TUQIYPXZJAZHJN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.53, ALogP 2.44, HBA 7, HBD 1, PSA 109.09, QED 0.66