lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nocc1-c1cc(C(N)=O)c2c(c1)c1ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc1n2CC1CC1
InChIKey: WYGFPBKKGYQLRD-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent resonance energy transfer binding assay (1), that measures the binding of a fluorescently labeled probe molecule to the bromodomain protein. The bromodomain protein, fluorescent probe molecule (either a biotinylated histone peptide or a fluorescently labeled small molecule), and dose-responsed test compound are incubated together to reach thermodynamic equilibrium. In the absence of a test compound, the bromodomain and small molecule are bound, resulting in a high fluorescent signal. In the presence of a sufficient concentration of inhibitor, this intercation is disrupted resulting in a loss of fluorescent resonance energy transfer.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486.57, ALogP 4.52, HBA 6, HBD 1, PSA 103.59, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC2(CC1)NC(=O)Nc1ccccc12)NC(=O)c1ccc(F)cc1
InChIKey: ZFTHKCSBZRGVPP-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 396.47, ALogP 3.07, HBA 3, HBD 3, PSA 73.47, QED 0.74
Compound (SMILES): Cn1cc(-c2cc(=O)[nH]c3ccc(Nc4ccnc(Cl)c4C#N)cc23)cn1
InChIKey: SDOMHVYWCBCKFI-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 376.81, ALogP 3.59, HBA 6, HBD 2, PSA 99.39, QED 0.53
Compound (SMILES): Oc1ccccc1C1=NNC(c2ccccc2F)C1
InChIKey: XMDMAAGFWYQMJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 256.28, ALogP 2.97, HBA 3, HBD 2, PSA 44.62, QED 0.87
Compound (SMILES): C[C@H](CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LDEIJBKHWZFPNZ-BNOWGMLFSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): C[C@@H]1C[C@@H](C(N)=O)N(Cc2ccc(OCc3cccc(F)c3)cc2)C1
InChIKey: VGHJWAMLODRXST-KUHUBIRLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells preincubated for 15 min followed by addition of p-tyramine and measured after 60 min by Luminex assay
Measurement: IC50 = 42158 nM (pChEMBL 4.380000114440918)
Descriptors: MW 342.41, ALogP 3.1, HBA 3, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): Cn1nc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)cc1-c1ccc(F)cc1
InChIKey: URPHZJSCUNTSIR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 541.56, ALogP 1.27, HBA 9, HBD 1, PSA 127.09, QED 0.48
Compound (SMILES): NCCOCCOCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: MIKKCVWAWRDIGT-BZSNNMDCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 664.56, ALogP -4.78, HBA 12, HBD 10, PSA 328.26, QED 0.04
Compound (SMILES): CN(CCc1ccc(C(=O)NO)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: IOMJKXFMIZAAME-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.4, ALogP 1.16, HBA 10, HBD 3, PSA 147.7, QED 0.32
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O
InChIKey: HXGGEGJYNMWHAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.38, ALogP 4.15, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIKey: ROYNGTIHYKLWGF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.4, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CC(F)(F)CNC(=O)C(CC(F)F)c1ccc2[nH]c([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1F
InChIKey: AZPAJNMBZHHBAB-MBABXSBOSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HDF cells assessed as IL-6 release incubated for 5 hrs by TR-FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 618.55, ALogP 5.77, HBA 6, HBD 3, PSA 125.8, QED 0.23
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccc(F)cc2)nc1OCCO
InChIKey: PQSHAALKFMBRKR-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.37, ALogP 3.04, HBA 7, HBD 2, PSA 99.72, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: VGJJXAXKWCCZNU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 531.68, ALogP 2.76, HBA 9, HBD 4, PSA 149.44, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC1CC1
InChIKey: DQGBARZZIIDDAZ-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.51, ALogP 2.43, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1
InChIKey: CJYSLUAMPGEBDO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 569.65, ALogP 4.47, HBA 7, HBD 4, PSA 123.66, QED 0.36
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(Cl)cc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccc(F)cc1
InChIKey: BPOHFLNMVLRGFM-NBGIEHNGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 504.99, ALogP 3.23, HBA 6, HBD 1, PSA 87.9, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCCC2
InChIKey: HNMKBUDNEJQCHB-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.53, ALogP 4.92, HBA 4, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): O=C(c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12)N1CCC1
InChIKey: ZDVPJLHLIOJWRK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.44, ALogP 3.35, HBA 6, HBD 2, PSA 90.04, QED 0.71
Compound (SMILES): NCCC(O)c1cccc(OCC2CCC(F)(F)CC2)c1
InChIKey: SXUQDOSXLJQVRA-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 299.36, ALogP 3.27, HBA 3, HBD 2, PSA 55.48, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JPEXVTYTCRQDBA-JTNSDRKUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1449.72
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(N)=O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: RNTYFFVCMPJVQC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.95, ALogP 4.61, HBA 7, HBD 4, PSA 134.64, QED 0.32
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1Br)CC2=O
InChIKey: GMRRQJXDWSZDQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.27, ALogP 5.5, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZUWVCRLPWWEGRD-LBVTXTQZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 405.54, ALogP 4.62, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CCC(=O)N1C=Cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1
InChIKey: PMUGVOLVSOZKDQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 456.54, ALogP 3.62, HBA 6, HBD 1, PSA 64.6, QED 0.72
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)N1CC(OC(C)C)C1
InChIKey: JQQIMCSCOQKRHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.56, ALogP 3.81, HBA 7, HBD 2, PSA 97.2, QED 0.57
Compound (SMILES): Cc1ccc(N2CC(=O)C(Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1C
InChIKey: LFRRTLXVNCPAOG-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.43, ALogP 4.04, HBA 4, HBD 1, PSA 87.82, QED 0.65
Compound (SMILES): CN1CCN(C(=O)Oc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)CC1
InChIKey: IMEFTODUZOAEDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.49, ALogP 2.89, HBA 4, HBD 2, PSA 77.67, QED 0.68
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OCCOc1cc(OP(=O)(O)O)c(OP(=O)(O)O)cc1OP(=O)(O)O
InChIKey: SPZGMBGXCYAMCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 790.13, ALogP -0.03, HBA 14, HBD 12, PSA 419.02, QED 0.07
Compound (SMILES): CN1Cc2c(F)ccc(C(O)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2C1
InChIKey: ZBFUYHLSAZMNBM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.56, ALogP 1.42, HBA 7, HBD 1, PSA 99.62, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C)cc1
InChIKey: ZALHHVHVSYGWSU-WHFYOBHJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate measured after 90 mins by analytical HPLC analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 577.77, ALogP 2.31, HBA 7, HBD 7, PSA 182.88, QED 0.13
Compound (SMILES): CNC(=O)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2ccccc2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: DXVZHGSXTJTODF-AQNXPRMDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 561.66, ALogP -0.33, HBA 8, HBD 3, PSA 154.22, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: JZMKAHZQJBPLAB-CQOAVZOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 1 hr by scintillation counting method
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1088.29
Compound (SMILES): COc1cccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: BXYYOHHPUJWRFS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: BEYJRTNEIGPUCX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.66, ALogP 5.43, HBA 9, HBD 1, PSA 118.37, QED 0.32
Compound (SMILES): Cn1c2ncncc2c(=O)n1CC1(O)CCN(C(=O)N2CCNC[C@H]2c2ccccc2)CC12CCCC2
InChIKey: JSNPKROAJCSUSY-YMQLSTQVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.62, ALogP 1.89, HBA 8, HBD 2, PSA 108.52, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)nc3C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GFBSMPPRGUGBQY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 11.61 nM (pChEMBL 7.929999828338623)
Descriptors: MW 479.59, ALogP 3.14, HBA 10, HBD 3, PSA 112.47, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c2c1
InChIKey: MSUXEYOEAYECPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.59, ALogP 4.39, HBA 5, HBD 2, PSA 97.43, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2n(CCCNC(=O)c2ccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc2)c1=O
InChIKey: FITGZTYFRGZHAG-LICLKQGHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1192.21
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCC(CO)C1
InChIKey: AMOKUQFGQAWYKP-ZCQHSFHSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 4.98, HBA 2, HBD 2, PSA 56.33, QED 0.6
Compound (SMILES): OC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccccc5)c4Cl)c3c2)C1
InChIKey: AXGOCQXCNRJWCK-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 463.5 nM (pChEMBL 6.329999923706055)
Descriptors: MW 419.91, ALogP 5.46, HBA 5, HBD 2, PSA 61.53, QED 0.45
Compound (SMILES): COC(=O)c1c(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cccc1OC
InChIKey: OWFPUTJZUAQYFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.0352 nM (pChEMBL 10.449999809265137)
Descriptors: MW 474.65, ALogP 6.9, HBA 5, HBD 1, PSA 60.45, QED 0.23
Compound (SMILES): Cn1nccc1Nc1nccc(N2CC[C@H](C(=O)N[C@H](CO)c3cccc(Cl)c3)C2)n1
InChIKey: ADQBZILFQAYYAA-DOTOQJQBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.92, ALogP 2.28, HBA 8, HBD 3, PSA 108.2, QED 0.52
Compound (SMILES): CCC(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HMHDYGSHBWBINF-KDMJMNFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: GGBHHNZWQSPJBT-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.52, ALogP 4.38, HBA 6, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): O=C([C@@H](CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: KZFFYEPYCVDOGE-IBGZPJMESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.51, ALogP 0.77, HBA 7, HBD 1, PSA 109.27, QED 0.66
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: SZEHSMPLAYHMCP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 24.74 nM (pChEMBL 7.610000133514404)
Descriptors: MW 543.1, ALogP 6.59, HBA 10, HBD 0, PSA 90.15, QED 0.13
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3C(F)F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: NYTHNWUBQXRZAU-QVWWMRLHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 577.68, ALogP 4.61, HBA 6, HBD 2, PSA 90.7, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(F)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: QVOBMDSKIWTRNX-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.95, ALogP 3.64, HBA 9, HBD 4, PSA 135.39, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2OC(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QRKZMGROBRYMTM-GKCIPKSASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 641.51, ALogP 4.32, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5=CCNC5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: RUOYVUIAMGFNRH-LALUYCJQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 491.53, ALogP 2.27, HBA 10, HBD 4, PSA 132.37, QED 0.32
Compound (SMILES): CCOc1nc2c(c(-c3ccc(F)cc3)c1C#N)Cc1ccccc1-2
InChIKey: WLRMAXJLCJRFBD-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 330.36, ALogP 4.73, HBA 3, HBD 0, PSA 45.91, QED 0.55
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1CCNC1=O
InChIKey: XXHTXOAUVHFTLP-QGZVFWFLSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.39, ALogP 3.19, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CCc1cc(NCCN(C)C)c2c(F)cc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: XEWVTOGUUTWXLQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 580.67, ALogP 4.6, HBA 11, HBD 2, PSA 124.83, QED 0.24
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCN(C)C
InChIKey: UCWHYAPTPBPUTB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.47, ALogP 2.35, HBA 6, HBD 2, PSA 80.65, QED 0.62
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc(N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIKey: SYAWYERBYBTWAB-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.51, ALogP 3.76, HBA 8, HBD 2, PSA 83.79, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)c2ccn[nH]2)cc1
InChIKey: WDVFTHPQUMJYCJ-RMKNXTFCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 319.36, ALogP 3.84, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)C1
InChIKey: DQFXKZPDQHUJLY-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as substrate in presence of ATP by mobility shift assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.47, ALogP 4.56, HBA 6, HBD 3, PSA 106.49, QED 0.46
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC[C@@H](O)C1
InChIKey: WNHZJISAECMTTK-IIDMSEBBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1OCc1ccccc1
InChIKey: PGFHKCAMENPFLK-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.43, ALogP 5.87, HBA 3, HBD 0, PSA 45.91, QED 0.45
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccccc3o2)CN1CCCc1noc2cc(F)ccc12
InChIKey: GBSOVNOVWIQDRP-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 457.53, ALogP 4.09, HBA 6, HBD 1, PSA 88.58, QED 0.45
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: NTUJCQYELNGDPC-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 371.44, ALogP 3.96, HBA 5, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Cc1cccc(Oc2nccc(-c3c(-c4ccc(I)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: JRDWXGBIQPUECA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.41, ALogP 5.64, HBA 6, HBD 1, PSA 64.86, QED 0.33
Compound (SMILES): N#Cc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIKey: MBVZMGVUDJDFFF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.51, ALogP 2.09, HBA 6, HBD 1, PSA 106.4, QED 0.73
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BTKPTKAOGWAROK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 527.55, ALogP 3.34, HBA 7, HBD 0, PSA 72.72, QED 0.49
Compound (SMILES): O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIKey: XKHWTDCFQVKNHW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH using HLEVVKLLLEAGADVNAQDK-CONH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by RapidFire Mass spectrometry assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 172.16, ALogP 0.13, HBA 3, HBD 3, PSA 85.95, QED 0.53
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CCC4)n3)c(F)c2)n1
InChIKey: NUGOILPZARBUBL-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.61, ALogP 4.07, HBA 8, HBD 2, PSA 136.06, QED 0.42
Compound (SMILES): CCOC(=O)[C@H](O)[C@@H](OCc1cnnn1[C@@H](Cc1ccccc1)C(=O)OC)C(=O)OCC
InChIKey: IFHNRGHZVCCCSA-RCCFBDPRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.46, ALogP 0.61, HBA 11, HBD 1, PSA 139.07, QED 0.36
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2cccc(C(F)(F)F)c2)c1F
InChIKey: LRFNHIJSGVXHPW-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.24, ALogP 3.66, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccncc2=O)C2(CCCC2)C1
InChIKey: OKCYPTCUWWPHEL-PHSANKKPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.58, ALogP 3.37, HBA 5, HBD 1, PSA 75.43, QED 0.8
Compound (SMILES): O=S(=O)(C1CCN(c2nccs2)CC1)N1Cc2cnc(C(O)c3ccccc3)cc2C1
InChIKey: JLPPBTMTCDBSMS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.59, ALogP 2.93, HBA 7, HBD 1, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)Nc1nc2ccncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1
InChIKey: GSVMOTYTXCRGFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 398.46, ALogP 3.45, HBA 6, HBD 1, PSA 57.18, QED 0.71
Compound (SMILES): O=C(NCc1cc2[nH]c(CNCC3CCC3)cc2cc1F)c1cc(=O)n2ccccc2n1
InChIKey: YOQZDLAHQSSDEC-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.49, ALogP 3.13, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): O=C1CC2(CCOCC2)Oc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3CO)ccc2N1
InChIKey: ADBSEGTVFDHAFB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 527.5, ALogP 4.78, HBA 6, HBD 3, PSA 109.78, QED 0.45
Compound (SMILES): CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: DUKKBXHYYSHSAI-BZNPZCIMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human GAA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 min followed by substrate addition and measured after 30 min by fluorescence spectrophotometer analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 205.25, ALogP -1.84, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCC(F)(F)CC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: QSRNMYLYYQKIFC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 567.6, ALogP 5.16, HBA 10, HBD 1, PSA 112.8, QED 0.29
Compound (SMILES): NC(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: AHFBWHGDUQQTSP-RBSFLKMASA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.45, ALogP 4.08, HBA 2, HBD 2, PSA 79.19, QED 0.64
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(N3CC4CC4C3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F
InChIKey: LLMNXFHLSVZOCQ-RQRPKJDZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 568.67, ALogP 2.74, HBA 7, HBD 2, PSA 93.94, QED 0.59
Compound (SMILES): COc1cccc(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1C#N
InChIKey: OBJJGGPWWQFRHU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.42, ALogP 2.33, HBA 7, HBD 2, PSA 122.61, QED 0.55
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)c[nH]2)c1
InChIKey: WAJWPIZZMNWIFZ-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.36, ALogP 3.16, HBA 5, HBD 2, PSA 88.49, QED 0.71
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccn2cc(C)nc12
InChIKey: SGXFCXPZSTYXBP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.62, ALogP 1.56, HBA 8, HBD 1, PSA 105.48, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(F)c(F)cc23)c1
InChIKey: OBAKYGFKUJQIAC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 449.46, ALogP 4.12, HBA 7, HBD 2, PSA 84.83, QED 0.46
Compound (SMILES): N#Cc1c(-c2ccc(F)cc2)nc(N)nc1-c1ccco1
InChIKey: FZQFAKGQUMBHKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 280.26, ALogP 3, HBA 5, HBD 1, PSA 88.73, QED 0.78
Compound (SMILES): Nc1ccc2ccc(OC[C@H]3O[C@@H](n4ccc5c(NCCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: IAOPOVHZAUJHHD-ZYWWQZICSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 512.57, ALogP 2.91, HBA 10, HBD 4, PSA 140.57, QED 0.25
Compound (SMILES): CCCOCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: OUCUASFMBXPART-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.58, ALogP 3.44, HBA 6, HBD 0, PSA 58.14, QED 0.47
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(NC6CC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZEAFPSHMNCHKDJ-BBNRHVKASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.55, ALogP 2.61, HBA 12, HBD 3, PSA 151.05, QED 0.29
Compound (SMILES): Cc1cc(CC(C)C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: ZTGFDTXWLMTPMF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 405.55, ALogP 4.87, HBA 6, HBD 1, PSA 64.86, QED 0.63
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3nc(NS(=O)(=O)C4CC4)ncc3C)cc2)n1
InChIKey: JMWLSWNZYMINNO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.59, ALogP 3.46, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cn[nH]c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: LDODCLGLAFSXDS-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.47, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): CCc1cc(N)c2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: CHGOOLWBTBPORO-ITBLURSFSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 517.36, ALogP 3.14, HBA 9, HBD 3, PSA 134.33, QED 0.37
Compound (SMILES): O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cccnc2)cc1
InChIKey: UWNISBAMORESRL-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.47, ALogP 2.62, HBA 6, HBD 2, PSA 113.94, QED 0.62
Compound (SMILES): C[C@@H](Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)C(=O)N[C@H]1CCNC1=O
InChIKey: SZTXPOUIZOFPRI-VOJFVSQTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.42, ALogP 3.44, HBA 2, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCN(C4CC4)CC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: SCHYIWGWFWGLHF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.69, ALogP 3.58, HBA 8, HBD 3, PSA 96.86, QED 0.49
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2Cc3ccccc3C2=O)C(C)(C)C1
InChIKey: JQJPPFRXIGVKPU-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.6, ALogP 4.24, HBA 3, HBD 1, PSA 60.85, QED 0.77
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(CC(C)(C)O)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: SEIQJBZDZNMNKY-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.1, ALogP 6.03, HBA 5, HBD 2, PSA 87.04, QED 0.29
Compound (SMILES): C[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cccc(N3CC(F)C3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: RMWRXRZKHPCNHR-KRWDZBQOSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.63, ALogP 2.99, HBA 7, HBD 3, PSA 114.87, QED 0.49
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIKey: JUZANJIMZRAQDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 500.58, ALogP 4.15, HBA 8, HBD 1, PSA 100.03, QED 0.44