lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CC3CN(C)CC3C2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: BHUWNRXBMKKZNW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.58, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COCCn1cc(-c2cc(-c3cnn(CCO)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: WKCCYJLCVKEALN-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.7, ALogP 3.79, HBA 9, HBD 2, PSA 106.67, QED 0.24
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)nc3s2)CC1
InChIKey: GYFGJKZEANZBCR-AWEZNQCLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.63, ALogP 3.92, HBA 9, HBD 1, PSA 80.4, QED 0.64
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: JDNGUYMYBMMTTQ-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 414.43, ALogP 4.74, HBA 4, HBD 0, PSA 50.5, QED 0.62
Compound (SMILES): COc1cncc(-c2nnc(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)s2)c1
InChIKey: XMPKLZJATMOJGG-UUSAFJCLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.64, ALogP 3.74, HBA 9, HBD 1, PSA 85.17, QED 0.53
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(OCCF)nc3)cc2o1
InChIKey: WVZYHIJRTQZJNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 83.88 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.3, ALogP 3.12, HBA 5, HBD 0, PSA 61.56, QED 0.65
Compound (SMILES): CCOC(=O)c1c(OC(=O)c2ccccc2)sc2c1CCCCC2
InChIKey: DTEKLVZCVUXGIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 344.43, ALogP 4.41, HBA 5, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)C4(O)CC4)C3)c(F)c21
InChIKey: KOQBFQAAKRWLEK-AREMUKBSSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 557.96, ALogP 3.66, HBA 6, HBD 2, PSA 98.66, QED 0.5
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: RFVRRMDAAMTTPP-WJOYEMEZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC1 (1 to 482 residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 881.11, ALogP 5.39, HBA 10, HBD 7, PSA 210.96, QED 0.04
Compound (SMILES): O=C(CCCCn1c2ccccc2c2[nH]c(=O)c3ccccc3c21)NO
InChIKey: ZHFOJPNMCGTQEH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 349.39, ALogP 3.31, HBA 4, HBD 3, PSA 87.12, QED 0.29
Compound (SMILES): Cc1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: GEWHUYDKWDSPCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 533.68, ALogP 6.3, HBA 7, HBD 2, PSA 94.3, QED 0.27
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(C)s1
InChIKey: XQWUNPAQHOSDII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3nc4ccccc4s3)n2)cc1
InChIKey: ALLJGEDRRURBRO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 160.53 nM (pChEMBL 6.789999961853027)
Descriptors: MW 444.44, ALogP 4.95, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CCN(CCS(C)(=O)=O)C3)n1
InChIKey: MQKPNYLUBPDQIV-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503.63, ALogP 4.57, HBA 8, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: FOMHDMJRMFEGMV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 553.11, ALogP 6.14, HBA 7, HBD 3, PSA 83.87, QED 0.22
Compound (SMILES): CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cc(N5CC[C@H](N)C5)ns4)n3)cc2)CC1
InChIKey: WJQJZHKVHFSFIT-KRWDZBQOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.66, ALogP 3.85, HBA 11, HBD 3, PSA 135.25, QED 0.35
Compound (SMILES): Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: LCRHELYYEFYPBT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.43, HBA 3, HBD 2, PSA 75.43, QED 0.53
Compound (SMILES): COc1cc2c(cc1O)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: DJRBBQJREIMIEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 15 mins by Ellman's method
Measurement: IC50 = 871.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCC(C)NC(=O)N1CCC(=O)N2[C@@H]([C@@H](C)CC)C(=O)N(Cc3cccc4ccccc34)C[C@H]12
InChIKey: DFYOWVALWGUKRD-SKQTXIOVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.64, ALogP 4.36, HBA 3, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): CC(=O)NCCOCCOCC(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: OYOHNYXLRYUXSJ-FCAISAGFSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of biotin-Ahx-PMQSpTPLN from myc-tagged Plk1 in cytosolic lysates (unknown origin) preincubated for 1 hr followed by biotinylated probe addition and measured after 1 hr by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 797.84, ALogP -0.39, HBA 12, HBD 8, PSA 282.76, QED 0.04
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(F)cc1
InChIKey: NMUDSMIGLOAQKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 230.24, ALogP 3.47, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=C(CCCCCCC(=O)N1CCc2c(n(CC3CCCCC3)c3ccccc23)C1)NO
InChIKey: QBZPQGOBWSRFBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 439.6, ALogP 4.95, HBA 4, HBD 2, PSA 74.57, QED 0.33
Compound (SMILES): CCCn1cc(-n2c(C3CC3)c(C(=O)Nc3ccc(F)c(C(=O)O)c3)c3cc(OC)ccc32)cn1
InChIKey: VIGMOMRIJGPVDI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 476.51, ALogP 5.21, HBA 6, HBD 2, PSA 98.38, QED 0.36
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(C)(C)O)nc2-c2cnc3nn(C(C)(C)C)c(Cl)c3c2)CC1
InChIKey: GOTMXNYSTBYHTE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using QLLFNKTKSVEFTFC as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 552.06, ALogP 4.59, HBA 10, HBD 1, PSA 121.57, QED 0.39
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccc(CN3CCOCC3)o2)c1
InChIKey: YDGJKIOQSUXSJO-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 571.72, ALogP 4.92, HBA 8, HBD 1, PSA 85, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C3(C(F)(F)F)CC3)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: MVLXWAFULAHTPL-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.49, ALogP 3.19, HBA 5, HBD 2, PSA 108.63, QED 0.49
Compound (SMILES): COc1cccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1O
InChIKey: LIMKHKMPDUBCDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 452.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc4ccc(=O)oc4c3)n2CC(=O)c2ccc(-c3ccccc3)cc2)n(C)c1=O
InChIKey: ITJBTYQTDFJRCH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 28.45 nM (pChEMBL 7.550000190734863)
Descriptors: MW 534.53, ALogP 3.88, HBA 10, HBD 0, PSA 118.33, QED 0.24
Compound (SMILES): Cc1c(C(=O)O)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c(=O)n1-c1ccc2c(c1)oc(=O)n2C
InChIKey: YUDINNSDBLNGSF-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.42, ALogP 3.01, HBA 8, HBD 1, PSA 116.44, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: LZKGYPVMSUBBLM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(-c4ccncc4)n3)cc2)CC1
InChIKey: SOHMUSNSXLVKNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 504.57, ALogP 2.55, HBA 9, HBD 0, PSA 110.52, QED 0.39
Compound (SMILES): CCOc1cncc(-n2nc(C)c(-c3cc(N4CC5CCC(C4)O5)nc4c(-c5ccn[nH]5)cnn34)c2C)c1
InChIKey: AHZRWIHXEZXNLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.59, ALogP 3.75, HBA 10, HBD 1, PSA 111.28, QED 0.37
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: OGLKHBGGJIPTOR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.43, ALogP 3.7, HBA 6, HBD 0, PSA 68.96, QED 0.6
Compound (SMILES): N#Cc1cc(C(=O)N2CCC[C@@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1
InChIKey: YCEPTOSNCVVMQK-CQSZACIVSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Binding affinity to human CDK8 (1 to 403 residues)/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.43, ALogP 2.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CC(C)C(=O)N1C[C@H](c2ccccc2)N(C(=O)C(=O)Nc2cnc(N)c3c2CO[C@H]3C)C[C@H]1C
InChIKey: HLIWOGKYQDOYIR-GQIGUUNPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.55, ALogP 2.65, HBA 6, HBD 2, PSA 117.86, QED 0.67
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(Cl)cc1
InChIKey: LXVQEIXQMAMHAY-AATRIKPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 630.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 359.59, ALogP 4.66, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): C[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O
InChIKey: IUOXPSCXKVXVKQ-AFKYZOCLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.57, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccccn1
InChIKey: FFMUSTCVUUPTFP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.32, ALogP 4.69, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC6CCCC6)cc45)cc3C)c2n1
InChIKey: WTDALULULPRQED-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.6, ALogP 7.69, HBA 6, HBD 2, PSA 71.96, QED 0.26
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: JRUZJEPLUQCXMC-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 96.76 nM (pChEMBL 7.010000228881836)
Descriptors: MW 583.67, ALogP 5.23, HBA 10, HBD 1, PSA 126.64, QED 0.25
Compound (SMILES): CC(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: YGCIYRLMBCVMIQ-MEFBHEEYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 145.06 nM (pChEMBL 6.840000152587891)
Descriptors: MW 576.7, ALogP -1.13, HBA 7, HBD 7, PSA 208.82, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: ZQVKVYRBKAEFPD-DEBTURSASA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 1437.7
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)[C@@H](O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1F)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: IOMJOURXDDMNTA-ISRFRVOZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2nnn[nH]2)cc1)c1ccc(F)cc1Cl
InChIKey: KFWIXEFOLBOSMR-MJRGEIGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 438.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 474.92, ALogP 6.13, HBA 4, HBD 2, PSA 91.76, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccc(OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc23)cc1OC
InChIKey: JZWUOXYHHOXDSG-RWYGWLOXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1013.11
Compound (SMILES): NC1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(Cl)cc4)nc23)CC1
InChIKey: BMIFOXXCNTWKSZ-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.84, ALogP 3.55, HBA 5, HBD 1, PSA 76.52, QED 0.72
Compound (SMILES): CC(C(=O)Oc1ccc(N(C)N=O)cc1)c1cccc(Oc2ccccc2)c1
InChIKey: GHKGUWWMDJLCFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 28740 nM (pChEMBL 4.539999961853027)
Descriptors: MW 376.41, ALogP 5.31, HBA 5, HBD 0, PSA 68.2, QED 0.24
Compound (SMILES): COc1ccc2c(c1)[C@@H](CO)[C@H](c1cc(OC)c(O[C@H](CO)[C@@H](O)c3cc(OC)c(O)c(OC)c3)c(OC)c1)O2
InChIKey: XZVNMURIZXWRRR-OVNSXOIJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 558.58, ALogP 3.12, HBA 11, HBD 4, PSA 145.53, QED 0.26
Compound (SMILES): Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-CQSZACIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): COc1ccc(-c2cc3c(Sc4nnc(NC(=O)Nc5ccccc5)s4)ncnc3o2)cc1
InChIKey: RQCWIFIRGNGEIU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.54, ALogP 5.55, HBA 9, HBD 2, PSA 115.06, QED 0.24
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccc(Cl)cc4)nc3C2)cc1
InChIKey: GYOOICOGMKXNNR-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 BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.85, ALogP 4.79, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): C[C@@H](C(=O)N1Cc2c(-c3ccc(C(=O)N4CCCc5ccccc54)cc3)cnn2C[C@@H]1C)c1ccccc1
InChIKey: AGAQPMLBYLTRGA-XZOQPEGZSA-N
Target: Serine/threonine-protein kinase PINK1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXM7
Assay: Activation of full length recombinant PINK1 (unknown origin) extracted from Escherichia coli BL21 (DE3) by UV absorbance based analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 504.63, ALogP 5.68, HBA 4, HBD 0, PSA 58.44, QED 0.36
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCC(=O)NO)c2ncc(C#N)cc12
InChIKey: FVGUCMIDBGSMEK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.45, ALogP 3.53, HBA 6, HBD 3, PSA 116.96, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2NC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: ZFTNZRDNBGZDQH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 424.33, ALogP 3.49, HBA 4, HBD 4, PSA 103.25, QED 0.59
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cnc(N)nc1
InChIKey: XEQGQRSBZHCOCO-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 16590 nM (pChEMBL 4.78000020980835)
Descriptors: MW 292.39, ALogP 3.41, HBA 4, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(C(C)C)c3)o2)c(C(=O)O)c1
InChIKey: CGMRUEZFLYQAFN-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.51, ALogP 6.7, HBA 4, HBD 2, PSA 88.77, QED 0.32
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C(C)(C)C)cc3)cc2C(N)=O)c1
InChIKey: URCCCNRTJBPQNA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.48, ALogP 5.41, HBA 4, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)no1
InChIKey: GZEDLUSOZWYAPL-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 402.53, ALogP 4.89, HBA 7, HBD 2, PSA 83.81, QED 0.45
Compound (SMILES): O=C1CCC(c2c[nH]c3ccccc23)C(=O)N1
InChIKey: LTSVEKCIUXMPQJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\C(=O)c3cccc(F)c3C2=O)o1
InChIKey: QLXABNQGERYREN-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 17620 nM (pChEMBL 4.75)
Descriptors: MW 376.34, ALogP 4.55, HBA 4, HBD 1, PSA 84.58, QED 0.54
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CC4(COC4)C3)ccc21
InChIKey: DFUBCINVLWLHIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.54, ALogP 2.65, HBA 4, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C(F)F)c2)cc(-c2cnn(C3CC3)c2)c1
InChIKey: WTBPYIMETAMCPA-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 548.64, ALogP 5.88, HBA 7, HBD 1, PSA 77.21, QED 0.25
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(Cl)cc4)c(=O)c3C2)c1
InChIKey: FHLKOHZKSMUQCJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.87, ALogP 2.67, HBA 5, HBD 1, PSA 81.89, QED 0.72
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: XSOWEIHWLOUOPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 3743 nM (pChEMBL 5.429999828338623)
Descriptors: MW 660.69, ALogP 5.36, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SCCOC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: HLGXNXHEBGZBLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 519.6, ALogP 5.89, HBA 7, HBD 3, PSA 101.16, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: NHUGSYXWJOKHJH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.96, ALogP 7.21, HBA 8, HBD 2, PSA 105.83, QED 0.18
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)c1c[nH]nc1-c1ccccc1F
InChIKey: AMZOJXHPXLZUNV-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 325.34, ALogP 2.68, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c(F)c[nH]c(=O)c23)ccc1C1CCOCC1
InChIKey: RDTQJQPOYBWTGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK recombinant human HPK1 (1 to 346 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.58, ALogP 5.22, HBA 7, HBD 2, PSA 87.55, QED 0.31
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccccc1N(C)C
InChIKey: VKSBUEHZNOJAOG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.47, ALogP 4.43, HBA 4, HBD 1, PSA 33.09, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: QZCKEKPPUXNPET-MDWZMJQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.45, ALogP 5.32, HBA 4, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): C=C=CC(=O)NCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O
InChIKey: DQDJQHALFOFTHR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Covalent inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtide as substrate at 37 degC measured up to 40 mins by endpoint assay
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 480.57, ALogP 3.75, HBA 6, HBD 3, PSA 95.73, QED 0.18
Compound (SMILES): COc1cn(C(C)c2cccc(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: DJKJYBQZYHLKQM-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 484.95, ALogP 4.82, HBA 8, HBD 0, PSA 87.72, QED 0.34
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIKey: MNPJSXDVZQEZPV-ONEGZZNKSA-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 incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.43, ALogP 6.29, HBA 7, HBD 1, PSA 101.04, QED 0.27
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C5CC5)c(C)cn4n3)n2)CC1
InChIKey: PQIBPIIDFBVWBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.46, ALogP 2.93, HBA 8, HBD 1, PSA 72.51, QED 0.75
Compound (SMILES): O=C(CCCCCn1c2cc3c(cc2c2nc(Cl)c4ccccc4c21)OCO3)NO
InChIKey: WJZJQCWONHNDOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 425.87, ALogP 4.79, HBA 6, HBD 2, PSA 85.61, QED 0.2
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1ccc(OCCCc2ccccc2)cc1
InChIKey: ABXPLEZRIKBADO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.58, ALogP 6.37, HBA 4, HBD 1, PSA 39.08, QED 0.28
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cccc(F)c3)no2)cc1O
InChIKey: AUZKSIOPLDFJRK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3782 nM (pChEMBL 5.420000076293945)
Descriptors: MW 357.3, ALogP 2.06, HBA 6, HBD 3, PSA 125.55, QED 0.64
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)C2CC2)CC1)c1cnc2ncccn12
InChIKey: GOFLSBVPSNHQIT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.42, ALogP 0.02, HBA 7, HBD 0, PSA 87.88, QED 0.71
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: MYCFQBCOJLOXJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of wildtype EGFR (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 588.69, ALogP 6.23, HBA 6, HBD 3, PSA 120.08, QED 0.19
Compound (SMILES): CC(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: KOEZKXXQXWGVBY-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 275.28, ALogP 2.34, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): CCCCc1nc2c(N)nc(C)c(SCCc3ccc(CN(C)C)cc3)c2[nH]1
InChIKey: LXVITDZYQBDCPV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP reporter gene using Quanti-blue as substrate preincubated for 20 hrs followed by substrate addition and measured after 1 hr by spectrophotometric analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.59, ALogP 4.59, HBA 5, HBD 2, PSA 70.83, QED 0.52
Compound (SMILES): O=c1c(NCCc2ccc(Cl)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: JXNOBQHUSLGCBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: PUQUQDNYYZVVCI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 589.7, ALogP 6.9, HBA 9, HBD 4, PSA 156.43, QED 0.07
Compound (SMILES): NC(=O)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: MNVBZNHZGBVYMK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.43, ALogP 3.18, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: OKJIDQYSJAPPDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 549.63, ALogP 5.31, HBA 7, HBD 4, PSA 128.62, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: KGCBOBMHMOIUOJ-AVCSHALZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.54, ALogP 4.99, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccccc3c3cc(C(=O)NCc4ccco4)ncc32)cc1
InChIKey: GMRJQJJCKVILEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 6.06, HBA 4, HBD 1, PSA 60.06, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIKey: NMWGAVCHXFCPNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase 2
Measurement: IC50 = 21.19 nM (pChEMBL 7.670000076293945)
Descriptors: MW 434.47, ALogP 2.08, HBA 5, HBD 2, PSA 123.4, QED 0.5
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: IIKODGNWZBMVNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18260 nM (pChEMBL 4.739999771118164)
Descriptors: MW 338.29, ALogP 3.44, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCC1CCCCC1
InChIKey: PNLNOVFQFHDTSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 620.93, ALogP 7.51, HBA 8, HBD 1, PSA 65.99, QED 0.26
Compound (SMILES): CC(NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1nc2ccccc2s1
InChIKey: IMYUIGQSQFQQDA-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R stably expressed in 1321N1 cells assessed as UTP-induced Ca2+ accumulation preincubated with compound for 30 mins followed by UTP addition by ELISA method
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 472.6, ALogP 5.39, HBA 6, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c1
InChIKey: PRCLGJVLXUWMPL-LJQANCHMSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.55, ALogP 2.55, HBA 9, HBD 1, PSA 93.88, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: FJWBEOCKIFWIPU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 426.34, ALogP 4.75, HBA 4, HBD 2, PSA 66.59, QED 0.7
Compound (SMILES): CC(C)(C)N1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@](F)(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)C1
InChIKey: DJUYOSHQIJCXFQ-UCGGBYDDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 671.7, ALogP 7.34, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): N=C(N)NCC[C@H](NC(=O)[C@H](CCCCNC(=S)CCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: QRZCVYNUOIPGTJ-ROUUACIJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 551.67, ALogP 0.47, HBA 7, HBD 8, PSA 221.75, QED 0.05
Compound (SMILES): CC(C)CSc1ccc(NC(=O)CCCc2cc(F)cc(F)c2)c(N2CCCC2)n1
InChIKey: OZVDFEKDUPRISS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of KV7.2/3 channel transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 433.57, ALogP 5.67, HBA 4, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: DARLWIYRIVKHQJ-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.6, ALogP 6.1, HBA 5, HBD 1, PSA 70.87, QED 0.34
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccc(C(F)(F)F)cc1
InChIKey: ACUKBJLVUUOGBF-AATRIKPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 393.14, ALogP 5.03, HBA 4, HBD 3, PSA 77.76, QED 0.39
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: JLOCUGVHPGDAPS-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.67