lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1Cl
InChIKey: IONAFTAFPNNMAP-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 744.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.89, ALogP 2.79, HBA 8, HBD 3, PSA 102.91, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)CCl
InChIKey: LVUKWBPECUZOET-NSHDSACASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 392.88, ALogP 1.93, HBA 6, HBD 2, PSA 110.8, QED 0.48
Compound (SMILES): CC[C@@H](Cc1ccc2ccoc2c1)NC
InChIKey: LVDZDORQOMAGGH-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 203.28, ALogP 2.97, HBA 2, HBD 1, PSA 25.17, QED 0.83
Compound (SMILES): CC(C)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: XQEZTKKWEGOJAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 14934 nM (pChEMBL 4.829999923706055)
Descriptors: MW 324.43, ALogP 3.24, HBA 4, HBD 3, PSA 72.63, QED 0.69
Compound (SMILES): Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1ccc2c(c1)OCCO2
InChIKey: XQGWBLQMOKYLFS-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length N-terminal his6-tagged human recombinant SHP2 phosphatase activity using DiFMUP as substrate incubated for 30 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.56, ALogP 3.71, HBA 8, HBD 1, PSA 90.8, QED 0.48
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1c[nH]c3ccccc13)c1nnc(C)n1-2
InChIKey: ALALEIOMSWRNDF-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 543.1, ALogP 6.03, HBA 6, HBD 2, PSA 87.96, QED 0.27
Compound (SMILES): COC(=O)c1ccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cc(N5CCN(C)CC5)ccn4)C3)c2)cc1.Cl.Cl
InChIKey: VCBXUWVCQRVZPS-WLOLSGMKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.78, HBA 7, HBD 1, PSA 95.08, QED 0.47
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CCS(=O)(=O)CC2)s1
InChIKey: QWJLNKGTCRYVCA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 510, ALogP 3.17, HBA 10, HBD 1, PSA 133.26, QED 0.5
Compound (SMILES): O=C(NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: ODFKUTQTWKUZHK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.29, ALogP 2.71, HBA 9, HBD 4, PSA 141.97, QED 0.1
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCC(OCc3ccc(C(=O)NCCN4CCCC4)cc3)CC2)s1
InChIKey: HFPQAWHRBUZWQP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 548.71, ALogP 3.73, HBA 8, HBD 2, PSA 99.69, QED 0.38
Compound (SMILES): COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)C(O)CCC2(C)C)OO1
InChIKey: UZTVXPBEGDBBLO-QJXOJOFWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.49, ALogP 3.94, HBA 5, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(F)c(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: NCFWTLAGKAFTBE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.6, ALogP 4.65, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CC(=O)Nc1c(O)ccc2c(C)cc(=O)oc12
InChIKey: NITFXIODRALALB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 233.22, ALogP 1.77, HBA 4, HBD 2, PSA 79.54, QED 0.58
Compound (SMILES): CC1=N[C@H](C(=O)O)Cc2c[nH]c3c(O)ccc1c23
InChIKey: FKPXHUIXQANFLF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at N-terminal HA-tagged human 5HT2A receptor transfected in CHO-K1 cells co-expressing C-terminal EYFP measured for 5.5 hrs by ONE-Glo reagent based luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 1.69, HBA 3, HBD 3, PSA 85.68, QED 0.71
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
InChIKey: VJVMJRJNORLCPY-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 1085.66
Compound (SMILES): C#CCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: DQMQJANJRSIXHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(B(O)O)cc3)CC2)ncc1C(N)=O
InChIKey: PACZSCBIQDAZRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 500.37
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2cc(=O)[nH]c3ccccc23)CC1
InChIKey: NVGAPVFKMSQVQA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using ZFR-AMC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins by fluorimetric analysis
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.54, ALogP 4.71, HBA 4, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): CCOc1cccc(NC(=S)N/N=C/c2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
InChIKey: GMXHBQVIQFEIMS-YNIFPYDMSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Leu-Arg-AMC as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured for 30 mins by spectrofluorometry
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 581.74, ALogP 5.99, HBA 8, HBD 2, PSA 91.8, QED 0.18
Compound (SMILES): CN/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DSRZQLHARRENMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 529.45, ALogP 4.08, HBA 3, HBD 2, PSA 112.51, QED 0.39
Compound (SMILES): CC(C)C(=O)N1CCc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C12CCC2
InChIKey: QQIBTTADPSKRBX-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.59, ALogP 4.27, HBA 5, HBD 1, PSA 74.35, QED 0.63
Compound (SMILES): O=C(NC1CCCC1)c1cc2cc(F)ccc2[nH]1
InChIKey: BWJNIRPVLDOTAO-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of His-tagged MLLT1 YD domain (unknown origin) assessed as disruption of protein binding to histone peptide using biotinylated histone peptide as substrate by AlphaScreen assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 246.28, ALogP 2.98, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): C[C@@H](Nc1ccc2c(C3CCCC3)c(C#N)c(=O)n(CC3CCCC3)c2c1)c1ccccn1
InChIKey: VKBGJNJUKOFPSS-LJQANCHMSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.59, ALogP 6.29, HBA 5, HBD 1, PSA 70.71, QED 0.49
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: ZBSQCBKODRKBJW-CONSDPRKSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 823.88, ALogP 6.49, HBA 8, HBD 3, PSA 160.45, QED 0.11
Compound (SMILES): Cc1cccc(C2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OCCN(C)CC(F)(F)F)s1
InChIKey: OKUZFMVKNZOSFB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 514.51, ALogP 3.88, HBA 9, HBD 1, PSA 102.36, QED 0.43
Compound (SMILES): COc1ccc(CN(CCC2(C(C)C)CCOC(C)(C)C2)C(=O)c2ccsc2)cc1
InChIKey: OKMUWFOHYZDRNA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.63, ALogP 6.02, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)Nc1cccc2cccnc12
InChIKey: RAPFGLSZEYHZEU-LBPRGKRZSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.32, ALogP 1.47, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): O=C1NCc2c1c1c3cc(O)ccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: GIZMQINDJNQUDX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.34, ALogP 3.61, HBA 3, HBD 5, PSA 101.14, QED 0.3
Compound (SMILES): O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCNC(=O)c1cnc2ccccc2c1
InChIKey: OIYSZXCAYLBWSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 431.45, ALogP 1.17, HBA 6, HBD 3, PSA 125.95, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1cccc(Cl)c1)CC2
InChIKey: VSBHVBLQJVHBTD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1791 nM (pChEMBL 5.75)
Descriptors: MW 690.63, ALogP 9.13, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H](N)c1ccco1
InChIKey: VVRHRIFVGXCGFO-LSJOCFKGSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 282.3, ALogP -0.2, HBA 6, HBD 2, PSA 106, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2cc(Cl)c(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)cc2OCc2cccc(C#N)c2)C1=O
InChIKey: PPDWPHYHTCOCNH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 638.12, ALogP 6.9, HBA 7, HBD 0, PSA 101.33, QED 0.2
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCN2CCSCC2)cc1
InChIKey: YFEAWOSDSWJWLJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.73, ALogP 4.76, HBA 8, HBD 2, PSA 72, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1
InChIKey: LHXRFFVHOQKVOC-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 425.49, ALogP 0, HBA 7, HBD 3, PSA 151.56, QED 0.61
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: MPSQYCLTAAEIDL-ZDUSSCGKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.87, ALogP 3.95, HBA 6, HBD 2, PSA 121.42, QED 0.58
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnccn1
InChIKey: YZYLBIRKVGNECP-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 1.7, HBA 10, HBD 3, PSA 171.94, QED 0.27
Compound (SMILES): O=C(CCCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: PIOPHGGDXGOSQR-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.39, ALogP 3.44, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN(Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)CC1CC1
InChIKey: FZDQODSPIXILEN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 416.49, ALogP 2.11, HBA 7, HBD 1, PSA 84.01, QED 0.5
Compound (SMILES): Oc1ccc(-c2ccc3ccccc3c2)cc1O
InChIKey: OACVAJFDOIURPI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cc1cccc(C(CCc2c[nH]cn2)c2cccc(C)c2)c1
InChIKey: CSYRBPPNVKZGHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.41, ALogP 4.79, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: COOGFPDLHFDISS-SFHVURJKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.49, ALogP 2.14, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N1CCN(CC)CC1
InChIKey: JXIRPBPLKYTMEC-MUAVYFROSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 634.81, ALogP 5.4, HBA 10, HBD 3, PSA 132.03, QED 0.24
Compound (SMILES): Cn1c(CN2CCOCC2)nc2sc([C@H]3CCCN3C(=O)OCc3ccccc3)nc2c1=O
InChIKey: VQLPBLOZTCZMBE-QGZVFWFLSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: KAT-II inhibitory assay: The inhibitory action of the test compound on human recombinant KAT-II was determined by the following method.To a reaction mixture (45 μL) containing 3.0 μmol/L kynurenine, 10 μmol/L pyridoxal phosphate, 2.0 ng/μL human recombinant KAT-II, and 150 mmol/L tris(hydroxymethyl)aminomethane-acetate buffer (pH 8.0) was added a 10% dimethyl sulfoxide solution (5 μL) of each test compound prepared, and the mixture was reacted at 37° C. for 1 hr. After the reaction, 50% trichloroacetic acid (5 μL) was added to terminate the reaction.The resultant kynurenic acid was quantified as follows by high performance liquid chromatography. An enzyme reaction mixture was separated by an octadecylsilane reversed-phase column (SC-50DS, Eicom Corporation; mobile phase: 250 mmol/L zinc acetate, 50 mmol/L sodium acetate, and 5.0% acetonitrile (pH 6.2)) incubated at 30° C., and kynurenic acid was quantified using a fluorescence detector (RF-20Axs, Shimadzu Corporation) at excitation wavelength 354 nm, detection wavelength 460 nm. The analytical curve was drawn every time by an external standard method. Each test compound was tested by dual measurement at each concentration. The kynurenic acid level in the presence of a test compound at each concentration was converted into % relative to kynurenic acid resulting from a reaction with an enzyme alone as 100%, and the obtained values were fitted to S-curve to determine IC50.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.57, ALogP 2.7, HBA 9, HBD 0, PSA 89.79, QED 0.57
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)cc(Cl)c3[nH]2)n1)S(C)(=O)=O
InChIKey: RSEPBTKMKCSLRW-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: OGFPEFARZYBOEV-ZRADWQCJSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 989.3, ALogP 7.42, HBA 10, HBD 5, PSA 203.03, QED 0.04
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(OC(F)(F)F)cc4)n3n2)CC1
InChIKey: OASIBPCMUMJODE-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 615.68, ALogP 5.5, HBA 9, HBD 3, PSA 126.88, QED 0.24
Compound (SMILES): CO[C@@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)Oc4ccc5ccccc5c4)CC[C@H]3[C@H]12
InChIKey: KGSACVBWSBAACC-LJWACHSUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Positive allosteric modulator activity at human TGR5 expressed in HEK293T cells assessed as increase in cAMP accumulation incubated for 1 hr at 37 degC and further incubated for 1 hr at room temperature by glosensor cAMP accumulation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.76, ALogP 6.78, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): Cc1ccc(CCCCN2C[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: YPUCLMJFNPCGLW-BZUAXINKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 279.38, ALogP 0.72, HBA 4, HBD 3, PSA 63.93, QED 0.67
Compound (SMILES): COc1cc(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3cc(C)ccc32)cc(OC)c1
InChIKey: DJIOOXFHFQRRGL-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.54, ALogP 4.49, HBA 7, HBD 1, PSA 74.49, QED 0.43
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccccc1
InChIKey: NNBLQAJWVCYXDM-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.35, ALogP 0.41, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCCOC
InChIKey: UMMSVJPWXXQOHK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.48, ALogP 1.55, HBA 9, HBD 1, PSA 99.21, QED 0.47
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccccc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: QWRQFDSLNLCPIY-HEPXYTLMSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 450.49, ALogP 4.74, HBA 8, HBD 2, PSA 109.94, QED 0.27
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)N1CCc2ncccc2C1
InChIKey: ULQCYDXROAATLP-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 516.52, ALogP 5.23, HBA 4, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ncc(-c3cccc(Cl)c3)cc1OCCOC)C2
InChIKey: NHXGCNJSLDGQNC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 544.07, ALogP 4.01, HBA 6, HBD 2, PSA 106.62, QED 0.35
Compound (SMILES): Fc1ccc(Cl)c(C2(c3n[nH]c4ncc(-c5cnn(C6CCNCC6)c5)cc34)CC2)c1Cl
InChIKey: LQNBQZBDXDIOSM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Tyr 6 peptide as substrate incubated for 90 mins in presence of ATP by FRET based Z-LYTE kinase assay
Measurement: IC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 471.37, ALogP 5.27, HBA 5, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc3c2ccn3C)s1
InChIKey: LLJUKSSMFJQTFA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.45, ALogP 3.66, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: CVQVBFWNRLZTGL-JOYOIKCWSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.31, ALogP 3.32, HBA 4, HBD 1, PSA 71.01, QED 0.62
Compound (SMILES): Cc1ccc(OCc2ccc(CCC(=O)O)cc2)c2c1CCC2
InChIKey: KTEDRUNFUMUGIZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 310.39, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QNRUORJQLXYTDC-JCXACBGASA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1783.99
Compound (SMILES): CCc1nc2c(F)cc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: SBBAABNKJORFCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of Olaparib-BDY FL from PARP1 (unknown origin) incubated for 4 hrs by FP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.48, ALogP 1.7, HBA 6, HBD 2, PSA 94.22, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccnc(-n2ccnc2)n1
InChIKey: JWEXGCXPIZANEH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 301.26, ALogP 2.19, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccsc12
InChIKey: KOXUCGDTOYESQN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 486.45, ALogP 3.81, HBA 7, HBD 1, PSA 78.43, QED 0.57
Compound (SMILES): O=C1CCC(CSc2ncccn2)C(=O)N1
InChIKey: UJLABZCQLAKSNX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN thalidomide binding domain assessed as inhibition constant by microscale thermophoresis analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 237.28, ALogP 0.62, HBA 5, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)c(F)c3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: FIRAXUOLPCZDIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 501.3, ALogP 6.23, HBA 7, HBD 2, PSA 106.46, QED 0.31
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: NKIBPHZMQISMHY-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.4, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): O=C(CN(CC1CC2C=CC1C2)C(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)Nc1nc2cc(O)c(O)cc2s1
InChIKey: NEADIBHPLLNPIM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-AMC as substrate by fluorometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 557.55, ALogP 5.18, HBA 8, HBD 3, PSA 127.48, QED 0.27
Compound (SMILES): Cc1cc(N(C)c2ccc3c(C)n(C)nc3c2)nc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: SXPWYWOGJYTTPG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](/C=C/CCCNCC2CC(F)(F)C2)[C@@H](O)[C@H]1O
InChIKey: WJEVYKPGJXTIKS-UPDMOLIWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.36, ALogP 2.37, HBA 8, HBD 4, PSA 118.45, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1OCCN(C)C
InChIKey: LUNJZTRURCYHTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 511.63, ALogP 5.98, HBA 7, HBD 2, PSA 92.52, QED 0.25
Compound (SMILES): CN1Cc2cc(-c3c(F)ccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)ccc2C1=O
InChIKey: YRQLDMZGPHCEMU-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.41, ALogP 3.74, HBA 3, HBD 1, PSA 60.85, QED 0.75
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NNc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: UIXNJNXIGGERSV-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 501.59, ALogP 4.84, HBA 8, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): N#Cc1ccc(N(CCCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: WFMHPXSOHNOZAB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.54, ALogP 2.57, HBA 9, HBD 1, PSA 127.13, QED 0.37
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccc(C#N)cc1
InChIKey: OHVWXAZJZSNKAO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.41, ALogP 4.19, HBA 4, HBD 0, PSA 60.23, QED 0.68
Compound (SMILES): CN(Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1)CC1CCCCC1
InChIKey: CKDAFTJEBWHPTP-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 458.57, ALogP 3.28, HBA 7, HBD 1, PSA 84.01, QED 0.46
Compound (SMILES): CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: AAAOOFGUNGMUQS-PEWBXTNBSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 4349 nM (pChEMBL 5.360000133514404)
Descriptors: MW 1517.89
Compound (SMILES): CCCCCCCCCc1ccc2oc(NC[C@H]3CCNC3)nc2c1.Cl
InChIKey: LAGPLSHXGABHNX-FERBBOLQSA-N
Target: Sphingosine-1-phosphate transporter SPNS2 (SINGLE PROTEIN), Mus musculus
UniProt: Q91VM4
Assay: Inhibition of mouse Spns2 expressed in Hela cells assessed as S1P release incubated for 18 to 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 343.52, ALogP 5.14, HBA 4, HBD 2, PSA 50.09, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: JBNUDYFSJIGEFM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 501.44, ALogP 6.85, HBA 5, HBD 2, PSA 81.71, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CCN(C(=O)C1CC1)C2(C)C
InChIKey: IVDNDVLRKPSEFP-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.57, ALogP 3.88, HBA 5, HBD 1, PSA 74.35, QED 0.66
Compound (SMILES): CNC(=O)CCc1ccc(C(=O)NCc2cccc(N3CCN(c4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4OC)CC3)c2)cc1
InChIKey: HSNLCCKRVCPONE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 658.79, ALogP 2.81, HBA 10, HBD 4, PSA 171.88, QED 0.18
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: QNQXCVVLHUSXOW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 689.66, ALogP 5.89, HBA 9, HBD 2, PSA 106.83, QED 0.14
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)CC2)c1C
InChIKey: VDKPFVAEXSRQOY-KDXMTYKHSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin) by HTRF assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 753.34, ALogP 7.71, HBA 9, HBD 2, PSA 128.38, QED 0.12
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1cc(Cl)ccc1Cl
InChIKey: FBYHCALGSCZPPK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.31, ALogP 5.15, HBA 6, HBD 1, PSA 82.06, QED 0.44
Compound (SMILES): COc1cc(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3cc(C)ccc32)cc(OC)c1OC
InChIKey: HAFVWTFTGZCDRU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of PNP (unknown origin) by fluorescent based microplate reader analysis
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 491.57, ALogP 4.49, HBA 8, HBD 1, PSA 83.72, QED 0.38
Compound (SMILES): O=C1NC(N[C@@H]2c3ccccc3C[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BULHRWBHKAVJMT-AYUBBMQVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 3, PSA 86.61, QED 0.6
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(-c2ccccc2)cc1
InChIKey: ADTIQGKCZQHSQW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.57, ALogP 3.75, HBA 7, HBD 1, PSA 90.5, QED 0.4
Compound (SMILES): CC1(C)CCC[C@](O)(C(F)(F)F)[C@H]1Cc1ccc([N+](=O)[O-])cc1
InChIKey: XTCJBNJCHYEEHZ-DZGCQCFKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 331.33, ALogP 4.26, HBA 3, HBD 1, PSA 63.37, QED 0.66
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2s1
InChIKey: NPQSOFKMVBBVFF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 606.73, ALogP 5.57, HBA 10, HBD 1, PSA 116.68, QED 0.29
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1cn[nH]c1
InChIKey: JBPYEVBRAZJSLP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 336.31, ALogP 1.89, HBA 7, HBD 4, PSA 124.26, QED 0.41
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1cccc(Cl)c1
InChIKey: ODIBBUFQFROTCP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.89, ALogP 4.59, HBA 3, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CC(Nc1ccc2c(C(C)(C)C)c(C#N)c(=O)n(Cc3ccccc3)c2c1)c1ccccn1
InChIKey: GQGJJLPTPDUDRH-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 436.56, ALogP 5.79, HBA 5, HBD 1, PSA 70.71, QED 0.43