lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: LGQDXOUYAXFXSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 472.56, ALogP 4.9, HBA 3, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): Brc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIKey: AVJAGVGBVPKEGQ-YDALLXLXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 353.22, ALogP 3.15, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): CC(=O)S[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: FUWOOYFXEWDHNG-IYBDPMFKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.46, ALogP 5.25, HBA 4, HBD 0, PSA 47.28, QED 0.59
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1ccccc1Br
InChIKey: XGEGRUARANGLJV-YZUKSGEXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 244.11, ALogP 2.59, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1nncs1)N=C2c1ccccc1
InChIKey: OSBQNJOYKPFFDZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 15820 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.55, ALogP 4.27, HBA 7, HBD 1, PSA 85.7, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIKey: SKJPKYVVUNMHLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 354.84, ALogP 4.34, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): O=c1[nH]/c(=N/OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FFOWVPJTWFHPEY-IXYNUQLISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.32, ALogP -0.7, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)nc12)c1ccccc1
InChIKey: YEGJMNQUFGQRLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.49, ALogP 5.67, HBA 5, HBD 1, PSA 67.77, QED 0.42
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3nccc(C4CC4)n3)c(F)c2)C1
InChIKey: KIPIUXKKAQHKET-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 366.4, ALogP 2.52, HBA 6, HBD 2, PSA 93.94, QED 0.79
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)O)CC3(C)C)nc12
InChIKey: HWMWBKDKJCKQAH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human MDA-MB-231 cells assessed as inhibition of SLIGKV-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by SLIGKV-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 495.56, ALogP 3.59, HBA 6, HBD 1, PSA 108.11, QED 0.56
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: YUTTXXADWINFPK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.95, ALogP 3.51, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: GKIWTAJUERGDPI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as potentiation of mitoxantrone-induced cytotoxicity after 72 hrs by MTT assay
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 328.4, ALogP 4.97, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: ZAJSPLDRCKTCPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 374.38, ALogP 2.08, HBA 6, HBD 0, PSA 94.8, QED 0.3
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(F)c1
InChIKey: JKOVWGCUEFOAQC-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 432.84, ALogP 2.59, HBA 5, HBD 2, PSA 98.65, QED 0.61
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: WJQUTAJYRIGYAA-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.01, ALogP 4.3, HBA 7, HBD 2, PSA 126.41, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C
InChIKey: UIIHYTXBJYTCBS-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta5 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): COC1O[C@]2(CC[C@@H](N(C)CC3CCCCC3)CC2)c2ccccc21
InChIKey: UPNXBNHFBWGINS-WNIJEZSTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.51, ALogP 5.01, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: HCJYFGCUTBRVGA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.6, ALogP 4.72, HBA 6, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): COc1cccc(-n2cc(-c3ccnc(NCCC4CCCN4C)n3)cn2)c1
InChIKey: ADYMPTOMRJWSQN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 378.48, ALogP 3.23, HBA 7, HBD 1, PSA 68.1, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: PYYJNATZXUGPIJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(N)c2-c2ccc(F)cc2)cc1
InChIKey: JEJQSSCUGJGRBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.36, ALogP 3.13, HBA 5, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CCc1ccc(O)c2c1C[C@@H](C)OC2=O
InChIKey: CKVIIMBUWPSSEO-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 206.24, ALogP 2.06, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CCSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FRCJOQGKGPGEPT-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2900.55
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2cccnn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: YXYXTCUPWFNUHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human biotinylated HN-Avi-MBPS-TCS-RORC2 (258 to 518 residues) assessed as recruitment of SRC-1-derived coactivator measured after 15 mins by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c(F)cc2F)cc1
InChIKey: NOGBQLBZUQQSFJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 550.49, ALogP 5.72, HBA 6, HBD 2, PSA 107.26, QED 0.18
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIKey: OAOVSXRHXJDZDX-MRXNPFEDSA-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 381.33, ALogP 3.11, HBA 5, HBD 1, PSA 73.95, QED 0.65
Compound (SMILES): Clc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: MJGUMXDUHFBUQK-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.79, ALogP 5.9, HBA 3, HBD 0, PSA 38.39, QED 0.44
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c1)C2=O
InChIKey: CUTDDCSUXVBWHU-YBEGLDIGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.41, ALogP 2.67, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)c1
InChIKey: YYGJUIJNQLTDIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 319.35, ALogP 3.47, HBA 7, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc7c(c6)OCO7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNEOECNXNPNGKE-SNOKGOIMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 747.97, ALogP 9.67, HBA 9, HBD 0, PSA 123.43, QED 0.06
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(CCO)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: PRDPUQGHWRZOIL-QCDSWUKFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.61, ALogP 3.73, HBA 6, HBD 3, PSA 93.72, QED 0.37
Compound (SMILES): COc1cc(CCNC[C@@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-JOCHJYFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: CJGHKRWUTQLMOP-REIYTJMXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells assessed as blockade of MIP1beta-binding to receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.64, ALogP 3.58, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): N#Cc1ccccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: HZCGDUZJYBRXQG-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 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.51, ALogP 3.15, HBA 6, HBD 3, PSA 106.49, QED 0.38
Compound (SMILES): O=c1[nH]c2cnccc2n1-c1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12
InChIKey: UNTBKJREODQEAG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element-driven beta lactamase reporter gene assay
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.78, ALogP 4.05, HBA 4, HBD 2, PSA 79.36, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GQFCPMGWRDSFJA-VGWMRTNUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin) using Ac-QRFRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 571.64, ALogP -5.07, HBA 9, HBD 12, PSA 320.59, QED 0.03
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cc4ccccc4s3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: SXLRRSVMGDBJCS-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 609.88, ALogP 9.04, HBA 4, HBD 1, PSA 52.65, QED 0.15
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIKey: LIQDGVXNWJAUNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 660.63, ALogP 4.14, HBA 9, HBD 2, PSA 143.22, QED 0.27
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCCO5)n[nH]3)cc2)CC1
InChIKey: ODNQXPDPRYQVRN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 648.6 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.51, ALogP 3.61, HBA 6, HBD 3, PSA 91.51, QED 0.57
Compound (SMILES): COC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1
InChIKey: BTUSKDGBTDGYET-VGVCMWPDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma receptor 2 (unknown origin)
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 269.26, ALogP -1.66, HBA 8, HBD 3, PSA 117.7, QED 0.56
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4cc(F)cc(Cl)c4)(CC2)CC3)cn1
InChIKey: BWQUDPIJOVHQMI-BURHJUHKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.01, ALogP 5.81, HBA 6, HBD 1, PSA 60.56, QED 0.52
Compound (SMILES): FC(F)(F)c1cc(Oc2ccccn2)ccc1-c1cccc2nccn12
InChIKey: MVFGTOOHPKYDMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.32, ALogP 5.21, HBA 4, HBD 0, PSA 39.42, QED 0.51
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccncc2)CC1
InChIKey: HMICOAPNPVHAAY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.52, ALogP 2.69, HBA 6, HBD 0, PSA 79.81, QED 0.77
Compound (SMILES): Cc1cc(Cc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: HJPRVOFIFGNSCI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by whole-cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): COC(=O)c1cccc(CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: BDXBKGHFDLBINF-UQEZQTQMSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Binding affinity to wild-type human full length NNMT expressed in Escherichia coli BL21(DE3)-codonplus-RIL cells by isothermal titration calorimetry
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 515.53, ALogP -0.88, HBA 13, HBD 5, PSA 212.17, QED 0.21
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1OC
InChIKey: NIFZAAXGDHCMQQ-QUFBTCJSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 796.83, ALogP 4.03, HBA 12, HBD 5, PSA 249.34, QED 0.04
Compound (SMILES): CC(C)COc1ncc(-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)cc1Cl
InChIKey: ZVQRMIXAIICOKV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.85, ALogP 3.4, HBA 5, HBD 1, PSA 85.36, QED 0.78
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSCc3c(C)noc3C)CC2)c1
InChIKey: LQJTWPGEKDTYST-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.5, ALogP 3.18, HBA 5, HBD 0, PSA 49.58, QED 0.82
Compound (SMILES): Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCn2c(nc3c2c(=O)n(C)c(=O)n3C)C1
InChIKey: GEOVAKZDNYBCAO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.51, ALogP 2.9, HBA 9, HBD 0, PSA 77.95, QED 0.44
Compound (SMILES): Cc1nc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cs1
InChIKey: VGJUQZDOYBBMLP-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.46, ALogP 3.83, HBA 7, HBD 2, PSA 110.53, QED 0.48
Compound (SMILES): Cc1nn(CCOCCOCCNC(=O)CCCCCC2(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc32)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: NMZPBNMJPWEQGW-NZVNFOOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in CHOK1 cells incubated for 10 mins by HTRF assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1292.63
Compound (SMILES): CNC1CN(c2cc(C(C)C)nc(N)n2)C1
InChIKey: KKCINUZBUGOVQM-UHFFFAOYSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 221.31, ALogP 0.59, HBA 5, HBD 2, PSA 67.07, QED 0.78
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2cccc(-c3c(C)noc3C)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: OCIKDTLNUMTAOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 519.58, ALogP 4.53, HBA 9, HBD 1, PSA 120.73, QED 0.34
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccccc3)c(=O)n2n1
InChIKey: YKJJHGIACRBDKH-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 281.32, ALogP 1.47, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): Cc1cccc2cc(C(=O)N3CCN(CCOc4cccnc4)CC3)[nH]c12
InChIKey: VDOKRNXOPISLCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 364.45, ALogP 2.71, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cc(=O)c4ccc5ccccc5c4o3)cc2)CC1
InChIKey: LOEFIFZFIXTYNK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 153.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 370.45, ALogP 4.37, HBA 4, HBD 0, PSA 36.69, QED 0.49
Compound (SMILES): N#CC1=C(C#N)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: IFUUTGNBTBDNHL-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 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.29, ALogP 5.75, HBA 4, HBD 0, PSA 64.65, QED 0.53
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N
InChIKey: GLJDTBWTGCUABL-SEILFYAJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 740.75, ALogP 4.28, HBA 9, HBD 4, PSA 205.02, QED 0.04
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C(C)C
InChIKey: JOCMVSVTNKOXAD-WEAWZCMZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 778.86, ALogP 5.14, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1ccc(Cl)cc1
InChIKey: OEXNYRJYLLYHOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccncc3)on2)C1
InChIKey: ZXSWQIGDJADBQU-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.29, ALogP 1.02, HBA 6, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): COc1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIKey: GUZBZPCNAJDYMO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.44, ALogP 1.43, HBA 9, HBD 2, PSA 119.31, QED 0.69
Compound (SMILES): Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CLMCEBACAXFRMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dissociation-enhanced lanthanide fluorescence immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.83, ALogP 3.52, HBA 6, HBD 2, PSA 80.13, QED 0.58
Compound (SMILES): CCC(CC)CN(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIKey: VTPKDSOSROLKKH-KOUNCHBCSA-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 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 415.58, ALogP 2.75, HBA 4, HBD 2, PSA 86.87, QED 0.62
Compound (SMILES): COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCC(=O)NO
InChIKey: NDWVAHMCNHGVBK-XDJHFCHBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 515.6, ALogP 5.23, HBA 8, HBD 2, PSA 112.55, QED 0.1
Compound (SMILES): c1ccc(COc2cccc(-c3cn(C4CN5CCC4CC5)nn3)c2)cc1
InChIKey: VJEPFPRUUZASOL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.46, ALogP 3.79, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: MXJCRFLTIIYAHA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 340.39, ALogP 1.81, HBA 9, HBD 2, PSA 112.09, QED 0.49
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1cccnn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: FLPDAOUYYFILCP-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.5, ALogP 2.11, HBA 7, HBD 3, PSA 108.48, QED 0.37
Compound (SMILES): Nc1ccccc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIKey: HWTUOLQHJYZYDN-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS3 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(Cl)c1Cl
InChIKey: LPWUOLCWLJCNRE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 268.14, ALogP 3.97, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1
InChIKey: AUUAQVXOSSGYPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 471.44, ALogP 3.96, HBA 4, HBD 2, PSA 89.26, QED 0.43
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2ccccc2)CC1
InChIKey: VLXGGMZFUUJXRR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 354.47, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NGHNUOBLVOFWKE-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 PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.36, ALogP 2, HBA 5, HBD 2, PSA 96.97, QED 0.77
Compound (SMILES): CC(C)(C)c1cc2ccccc2n1Cc1ccc(C(=O)NO)cc1
InChIKey: YTLCVCCFNDIFMM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.41, ALogP 4.11, HBA 3, HBD 2, PSA 54.26, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ROJMLIUODNIIEZ-PZENOAITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 1839.05
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1OC(C)=O
InChIKey: OHAAEKGFYBJKGU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): CC(C)C#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: JYIZKFANKNAGAJ-XVFXGUTESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.7, ALogP 6.37, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): N=C(CCl)NCCCc1ncc(-c2cccc(-c3ccccc3)c2)[nH]1
InChIKey: CIUJUXIRJKCLNI-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULW8
Assay: Inhibition of recombinant human 6His-tagged PAD3 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.87, ALogP 4.48, HBA 2, HBD 3, PSA 64.56, QED 0.25
Compound (SMILES): Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1
InChIKey: PKOROKYRNIDSPX-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin)
Measurement: IC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 392.46, ALogP 5.34, HBA 3, HBD 2, PSA 66.91, QED 0.49
Compound (SMILES): CC(=O)c1c[nH]c2ncnc(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIKey: OTKLZWHHJGCPLN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in antihuman IgM-stimulated AKT phosphorylation at Ser473 residue preincubated for 60 mins followed by antihuman IgM stimulation and measured after 15 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.9, ALogP 3.56, HBA 8, HBD 1, PSA 101.18, QED 0.41
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccccc3)C2)C1
InChIKey: GWAKHLLCMROOOR-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 270.34, ALogP 1.35, HBA 3, HBD 1, PSA 59.37, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)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](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: DUQYFGMBLOPGBY-XCQLYXDWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1710.97
Compound (SMILES): CC1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc32)CC1
InChIKey: HHTCQPURTHSGTL-NSCUHMNNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.99, ALogP 5.18, HBA 6, HBD 1, PSA 70.59, QED 0.49
Compound (SMILES): CC[C@@H]1C(=O)N(CCO)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: RXUHANPBMLBQKI-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 3.77, HBA 8, HBD 3, PSA 119.92, QED 0.46
Compound (SMILES): Nc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: VRVYIDCVTDVQSO-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.29, ALogP 2.21, HBA 5, HBD 2, PSA 94.03, QED 0.72