lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C
InChIKey: CJIOSPRHOPVRKJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 557.72, ALogP 7.59, HBA 5, HBD 1, PSA 63.99, QED 0.2
Compound (SMILES): CCC[C@H]1OC(=O)[C@@H]1CCCCc1ccccc1
InChIKey: IAYKBJFWLAKGMR-HUUCEWRRSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant G6A iPLA2 using arachidonyl-1-14C PAPC and PAPC incubated for 30 mins by HPLC-MS analysis based radioactivity-based group specific mixed micelle assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 246.35, ALogP 3.74, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/c1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: OVDBDNFZYMESOZ-JLHYYAGUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.43, ALogP 5.28, HBA 6, HBD 1, PSA 65.5, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc1Oc1ccnc(NC(=O)C2CC2)c1
InChIKey: QMILKASSWHCTOF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Displacement of fluorescein labeled ATP probe from His/GST-tagged RIPK2 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 498.51, ALogP 5.07, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): CCC(CC)CN(CCCCCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIKey: CLKVQOVJYMOUKD-OOSCYNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DPN from recombinant human mu opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 471.69, ALogP 4.31, HBA 4, HBD 2, PSA 86.87, QED 0.4
Compound (SMILES): N#Cc1cccc(OC(=O)N2CCC(S(=O)(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: BGYPCZJVFXRYQI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of purified rat MGL using AHMMCE as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured at 15 mins interval for 3 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.56, ALogP 4.73, HBA 5, HBD 0, PSA 87.47, QED 0.55
Compound (SMILES): CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: MHBBEPGMTPLJJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.64, ALogP 1.08, HBA 11, HBD 2, PSA 139.46, QED 0.5
Compound (SMILES): O=S(=O)(NC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: KHTDHNGZARZUHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 600.58, ALogP 5.51, HBA 7, HBD 2, PSA 105.04, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YHBSXEKWVZPAAS-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 543.5, ALogP 4.69, HBA 9, HBD 2, PSA 138.61, QED 0.32
Compound (SMILES): CCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ULQLIUHMFMGRIO-BLZQOCCISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 459.67, ALogP 6.12, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3ccnc3)o2)cc1OC
InChIKey: QDBAGSYNQOBNDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Negative allosteric modulation of mGlu1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.36, ALogP 4.51, HBA 8, HBD 0, PSA 84.43, QED 0.44
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: GVBDKSWKGOTDLU-JTQLQIEISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant His6/GST-tagged human HDAC3 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 42.51 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.51, ALogP 3.75, HBA 7, HBD 3, PSA 104.21, QED 0.42
Compound (SMILES): CCc1cccc(NC(=O)c2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: MDGVMKLLRUZDLB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membrane
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.41, ALogP 2.45, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): O=C(O)c1[nH]c(-c2ccc(Oc3ccccc3)cc2)cc(=O)c1O
InChIKey: SNKLBLTWAWXQCH-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.3, ALogP 3.24, HBA 4, HBD 3, PSA 99.62, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: ABPSPQITFLVJSN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.47, ALogP 4.46, HBA 6, HBD 2, PSA 106.87, QED 0.4
Compound (SMILES): CCCCN1CCC2(CCC(c3cccs3)(N(C)C)CC2)C1
InChIKey: JZDAXBWFVCWENT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 320.55, ALogP 4.57, HBA 3, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OCVCODWDARDHJB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.53, ALogP 3.16, HBA 6, HBD 4, PSA 111.38, QED 0.28
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C[C@@H]5CN(C)CCO5)c(NC(C)(C)C)nc34)[nH]c21
InChIKey: BZUBDLKATGBRRF-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 464.57, ALogP 2.74, HBA 7, HBD 3, PSA 104.28, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)c(Nc2ccc(OCN3CCCC3)cc2)c1)N1CCC(CCN2CCCC2)CC1
InChIKey: LPCWQWNRCGWRFC-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Inhibition of SPIN1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 684.97, ALogP 6.54, HBA 7, HBD 1, PSA 71.6, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(Sc1nccs1)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: CPUVUVDHLPFNAU-XLPZGREQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.51, ALogP -0.12, HBA 13, HBD 3, PSA 181.36, QED 0.46
Compound (SMILES): O=C(NCc1ccncc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: VPNPSZPSDXLPGB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.48, ALogP 2.82, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC(F)(F)F)cc12
InChIKey: GRSQXDFCYGJDMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.26, ALogP 3.95, HBA 3, HBD 1, PSA 42.84, QED 0.79
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCS(=O)(=O)C2
InChIKey: RLIMKAAJGCMTSO-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 486.57, ALogP 2.42, HBA 8, HBD 1, PSA 95.75, QED 0.53
Compound (SMILES): COc1ccc(Cc2ccc(-c3csc(N)n3)cc2)cc1
InChIKey: GGCCOFFVKJCRKJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in aminopeptidase activity by measuring p-nitroanilide release using L-arginine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 296.4, ALogP 3.99, HBA 4, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QQODMJRPCBCHDU-PCZBOVPISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1694.97
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: ZJOIBGIXHPXCSY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 635.73, ALogP 5.36, HBA 5, HBD 3, PSA 93.78, QED 0.26
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)N(C)c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIKey: NOASDKSTYOVNJF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 472.49, ALogP 4.23, HBA 5, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)N3CCc4ccccc4C3)c3cc(Br)ccc32)C1
InChIKey: XXLAUVPHGYKZNQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound N terminal His-tagged KRAS G12C/C118A mutant (unknown origin) (1 to 169 residues) assessed as reduction in SOS-mediated guanine nucleotide exchange preincubated for 2 hrs followed by addition of SOS and GTP and measured after 1 hr by alphascreen assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 521.42, ALogP 3.12, HBA 4, HBD 1, PSA 74.65, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CSc2n[nH]c(-c3ccccc3O)n2)c1C
InChIKey: WHBHHAKSCKVYCJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant human His-tagged PDK2 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.44, ALogP 3.52, HBA 5, HBD 3, PSA 90.9, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)C1(F)F)Oc1ccccc1
InChIKey: XVCXYQQVNUZWCD-ZLEDPVTFSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.45, ALogP 1.2, HBA 10, HBD 4, PSA 169.18, QED 0.25
Compound (SMILES): Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)cn1
InChIKey: RNBOEKKJFQPIES-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCO)nn1
InChIKey: RFSXIPRAZZPVFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.92, ALogP 3.84, HBA 9, HBD 3, PSA 127.08, QED 0.28
Compound (SMILES): CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2ccccc2o1
InChIKey: WEFILENRRMUMNI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 438.54, ALogP 5.87, HBA 6, HBD 1, PSA 83.73, QED 0.29
Compound (SMILES): Nc1cccc(S(=O)(=O)[N-][N+](=O)[O-])c1.[Ag+]
InChIKey: KSIQFYQTAYFXEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 216.2, ALogP 0.52, HBA 5, HBD 1, PSA 117.4, QED 0.45
Compound (SMILES): CCCc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: YGCYLRKREUXYIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 317.78, ALogP 2.2, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs1
InChIKey: GHZDKQBNOKFVJN-NSHDSACASA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.47, ALogP 0.21, HBA 8, HBD 6, PSA 211.57, QED 0.25
Compound (SMILES): O=C(CCc1ccc2[nH]c(=O)oc2c1)N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1
InChIKey: RXQRKTRNQXXVJE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin in healthy human plasma assessed as reduction in LPA level after 3 hrs by mass spectrometric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.52, ALogP 3.01, HBA 6, HBD 2, PSA 104.12, QED 0.48
Compound (SMILES): O=S(=O)([O-])c1cc(O)c2cccc(/N=N/c3cccc4c(O)cc(S(=O)(=O)[O-])cc34)c2c1.[Na+].[Na+]
InChIKey: UBECMJDBHUKTQC-ZPZFBZIMSA-L
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTPN1 (unknown origin) using PNPP substrate incubated for 15 mins relative to control
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.47, ALogP 4.31, HBA 8, HBD 4, PSA 173.92, QED 0.25
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccn(-c4ccccc4)n3)c1=O)COC2
InChIKey: PJUTZCGTXMXRLP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.39, ALogP 0.63, HBA 8, HBD 3, PSA 135.68, QED 0.54
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)c2ccc(CN3CCC3)cc2)CC1)c1cc(C2CC2)on1
InChIKey: RIGDNKZOWGMEFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 444.56, ALogP 2.34, HBA 6, HBD 1, PSA 95.75, QED 0.7
Compound (SMILES): CC(C)NC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: GLYJXSDXEMPUFA-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 207.28, ALogP 0.25, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): CS(=O)(=O)Nc1cc(C2=CCOCC2)cnc1Cl
InChIKey: PGVPPOVJVOILFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 288.76, ALogP 1.91, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: OUAQDSRODQVGCE-MMAQKVFFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 3726.25
Compound (SMILES): CC1(C(=O)O)CCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: VMJVFCJARTVPOG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): C/C(=C/CCn1cc(CC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1)CC/C=C(\C)CO.[Na+].[Na+].[Na+].[Na+]
InChIKey: CMTDJZGPYKTRIM-NSCZPZIUSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by scintillation counting method
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 437.37, ALogP 1.95, HBA 6, HBD 5, PSA 166, QED 0.26
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccsc2)cc1
InChIKey: RSQYYIMQKSBFSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 2,3-dimethoxy-5-[125I]-iodo-N-[9-benzyl-9-azabicyclo[3.3.1]nonan-3beta-yl]benzamide from human dopamine D2L receptor expressed in HEK293 cells measured after 60 mins by gamma counting analysis
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.59, ALogP 5.77, HBA 4, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: NSVWWWFFKLWOOA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.32, ALogP 4.67, HBA 6, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: IXAPCYKVLYGBPQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.42, ALogP 2.38, HBA 6, HBD 5, PSA 163.19, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: KHSGGZBFJBOFCM-LKKQHOCNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 4098.86
Compound (SMILES): COc1cccc(OC)c1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2)c1=O
InChIKey: QZXNEBXLWBNQTM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 427.89, ALogP 3.45, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): Fc1cc2nc(-c3cncnc3C(F)F)n(C3CC3)c2cc1F
InChIKey: QHPINDLOANZODP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 4325 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.27, ALogP 4.04, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccc1O
InChIKey: FNTHJTUPRVAXFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mins by scintillation counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 356.23, ALogP 3.33, HBA 3, HBD 4, PSA 73.39, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)Cc2cccc(-c3ccccc3)c2)n(C2CCCCC2)n1
InChIKey: UVHQOMMXNAHCMI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 373.5, ALogP 5.54, HBA 3, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC=O)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KRGVGXOQWKCFDW-HYPLIVHBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 695.82, ALogP 0.96, HBA 8, HBD 7, PSA 201.85, QED 0.11
Compound (SMILES): O=C(CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O
InChIKey: FYIWWDWHVIMDPC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged human Bcl-2 expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1023.02
Compound (SMILES): CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
InChIKey: RRZDZCQQAMZZMU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 442.57, ALogP 4.05, HBA 6, HBD 1, PSA 79.7, QED 0.49
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccsc3)cs2)cc1
InChIKey: XWYQVNDNBBNJNY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to recombinant human GST-tagged CK2alpha after 120 secs by surface plasmon resonance analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 302.38, ALogP 4.31, HBA 5, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2cccnc21
InChIKey: QDZHLYBDQFZWCJ-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 344.46, ALogP 2.86, HBA 4, HBD 2, PSA 90.01, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](N)CNC(=O)NCCCC[C@H](N)C(=O)N[C@H](CCN)C(=O)N1C=CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YZXHKJDMXHOWRK-WHZJULEDSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated human VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis relative to control
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 682.83, ALogP -3.85, HBA 10, HBD 14, PSA 358.8, QED 0.03
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: SIBBAJXMEUBMDM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.58, ALogP 2.88, HBA 8, HBD 1, PSA 119.66, QED 0.57
Compound (SMILES): N#CN1CCCC(C(=O)Nc2cc(-c3ccccc3)n[nH]2)C1
InChIKey: SBVBPTHKHJXDIC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 295.35, ALogP 2.21, HBA 4, HBD 2, PSA 84.81, QED 0.85
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(C(=O)c4c(OC)cccc4N3Cc3ccccc3)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: OATYCYBMQGFTJB-PAKGBSETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-IBNtxA from mouse kappa opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 504.63, ALogP 4.46, HBA 7, HBD 0, PSA 68.31, QED 0.31
Compound (SMILES): CC1CN(c2cnc3cnn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIKey: UBRBYLAGHGZRBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.45, ALogP 5.44, HBA 6, HBD 0, PSA 50.08, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(c2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: JOJMEKIQIVONGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 1.11, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3nc(OC4CC4)ccc3c1)nn2CC1CCOCC1
InChIKey: NORRNSHOSUHRSH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 3.59, HBA 8, HBD 1, PSA 100.97, QED 0.53
Compound (SMILES): COc1ccccc1Oc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: WSKYMIHJDBNJMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.55, ALogP 3.31, HBA 9, HBD 1, PSA 146.98, QED 0.44
Compound (SMILES): C#CCSc1nc(Nc2nnnn2C)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: XYFITTLYBMACFI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 2.03, HBA 12, HBD 1, PSA 132.89, QED 0.31
Compound (SMILES): CCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
InChIKey: LMFJEFWVETVREV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 361.51, ALogP 4.56, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): Clc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1Cl
InChIKey: XMKNKILGZIDIQP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 5.37, HBA 4, HBD 2, PSA 58.53, QED 0.41
Compound (SMILES): COC[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: VTXAHBUSZIDRJU-ATANMQQVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin) expressed in human HepG2 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 671.6, ALogP 5.92, HBA 5, HBD 1, PSA 100.98, QED 0.28
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CSCC3)c(OC)cc1N(C)CCN(C)C
InChIKey: KQCYTAKJCMXYJE-HJWRWDBZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 1128 nM (pChEMBL 5.949999809265137)
Descriptors: MW 617.8, ALogP 6.22, HBA 9, HBD 2, PSA 87.55, QED 0.19
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc3[nH]ncc3c1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: JNSMJDOPJIDEFF-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 497.61, ALogP 6.38, HBA 4, HBD 2, PSA 61.38, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC(O)(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: MCPXHVDMIHIMOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 445.52, ALogP 3.47, HBA 7, HBD 3, PSA 113.6, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)c1ccc([N+](=O)[O-])cc1
InChIKey: IEZFSMIWEFOJSW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 T278A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 362.32, ALogP 2.34, HBA 7, HBD 3, PSA 147.64, QED 0.32
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nccc(N3CCOC[C@@H]3C)n2)cc1
InChIKey: DEJDYNKIJWOSHA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.42, ALogP 2.51, HBA 5, HBD 2, PSA 79.38, QED 0.89
Compound (SMILES): CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: DRRONPWFEYCYOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 439.99, ALogP 4.98, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)ccc1N
InChIKey: UYOKVLAGEOOSOO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.39, ALogP 3.81, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): Cn1c(Oc2cccc(-c3ccc(C#N)cc3)c2)cc(=O)n(O)c1=O
InChIKey: RFHPPBLTFNJLSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cc3ccccn3n2)C1
InChIKey: UKZYBBCPTLQFIY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 269.31, ALogP 1.47, HBA 5, HBD 1, PSA 73.43, QED 0.86
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(Cc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: AFZIRKJTSPMVSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.47, ALogP 5.22, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1ccc(COc2ccc3cc(/C=C4\SC(=S)N(C(Cc5c[nH]c6ccccc56)C(=O)O)C4=O)ccc3c2)cc1
InChIKey: MCMHPYLLTIIZMQ-MNDYBZJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant GST-tagged SHP1 (catalytic domain 244 to 570 residues) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 578.72, ALogP 7.11, HBA 5, HBD 2, PSA 82.63, QED 0.15
Compound (SMILES): S=C1Sc2ccc(Cl)cc2C2=NCCN12
InChIKey: QTUPZKLWJSUPTJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 254.77, ALogP 2.79, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1)c1ccc(OCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: JLNYAZSHTLRAFG-QGOAFFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 658.88, ALogP 7.96, HBA 6, HBD 1, PSA 62.24, QED 0.1
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1
InChIKey: LVWGYEZQMYKONG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant N-HA--tagged carbonic anhydrase 12 expressed in HEK293T cells using p-nitrophenyl acetate as substrate measured after 30 mins by colorimetric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.38, ALogP 3.15, HBA 4, HBD 1, PSA 69.39, QED 0.81
Compound (SMILES): c1ccc(Cc2nnc3n2CCNCC3)cc1
InChIKey: KFTASHNEWORFNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor transfected in CHOK1 cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.3, ALogP 1.01, HBA 4, HBD 1, PSA 42.74, QED 0.83
Compound (SMILES): Cn1cc(C2=CCNCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: BJCFFDGQFPMUTR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 1.78, HBA 5, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCN3CCOCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CWFXEOVJHOPAAC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 524.52, ALogP 2.69, HBA 8, HBD 1, PSA 116.75, QED 0.47