lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN1c1ccn2ncc(N)c2n1
InChIKey: BRSWMOPWLSDIKP-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 217.28, ALogP 1.3, HBA 5, HBD 1, PSA 59.45, QED 0.78
Compound (SMILES): Fc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc2c(Cl)ncnc21
InChIKey: IWJZHUXRXIPHQM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 398.71, ALogP 3.74, HBA 7, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)CC2)cc1
InChIKey: XDMGHLCLSZKYQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.98, ALogP 1.11, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): NC[C@]12CN(c3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)C[C@H]1CS(=O)(=O)C2
InChIKey: ZKTCGRCQSUTLJW-DYZYQPBXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 485.52, ALogP 1.73, HBA 9, HBD 2, PSA 130.75, QED 0.57
Compound (SMILES): Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1ccccc1
InChIKey: DDWKSKOIUFTISL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.88, ALogP 6.3, HBA 5, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)c(C#N)cc1F
InChIKey: JWUQSVFUZPGJSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 401.38, ALogP 5.13, HBA 6, HBD 1, PSA 105.52, QED 0.65
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(N)c4)cc23)cc(OC)c1OC
InChIKey: LHENUVGFTXUWFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 in presence of ATP by microplate reader analysis
Measurement: IC50 = 226.8 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.44, ALogP 4.21, HBA 6, HBD 2, PSA 95.28, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc2c(=O)c3ccccc3[nH]c12
InChIKey: KBSAEFBMUZPTCS-WSDLNYQXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.36, ALogP 2.84, HBA 4, HBD 2, PSA 87.21, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3ccccc3S(N)(=O)=O)c(C)n2)cc1
InChIKey: BHEXZFRNIHDPAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C\P(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZKWIHCLAWIBCNH-KAVVHKOKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 658.41, ALogP 0.9, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): CC(C)c1nnc2n1C(C)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: YAQNRKUMXLRXNS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 460.51, ALogP 3.58, HBA 6, HBD 1, PSA 96.77, QED 0.5
Compound (SMILES): COCCN(CCOC)C(=O)[C@]12C[C@H]1[C@H](n1cnc3c(N)nc(Cl)nc31)[C@@H](O)[C@H]2O
InChIKey: PTXKTBYZBHWRIH-JBVLOXCDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 cells assessed as inhibition constant
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 440.89, ALogP -0.53, HBA 10, HBD 3, PSA 148.85, QED 0.46
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCC1CCCN(C)C1
InChIKey: DVMLZSGBSMBPDJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.58, ALogP 2.83, HBA 10, HBD 1, PSA 128.66, QED 0.47
Compound (SMILES): Nc1cnn2ccc(N3CCC[C@H](O)C3)nc12
InChIKey: NEVBJXKMAMIRMI-QMMMGPOBSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 233.28, ALogP 0.27, HBA 6, HBD 2, PSA 79.68, QED 0.74
Compound (SMILES): Nc1cnn2cccnc12
InChIKey: QRSZMEQQBAGKPH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 134.14, ALogP 0.31, HBA 4, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1
InChIKey: UNTPKAPPCZFWIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 68.92 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.4, ALogP 3.26, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): O=C(CNC(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: OMGXCPODOKRVPY-RSPOEFSDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 484.5, ALogP 1.4, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1/C=C/C(=O)NO
InChIKey: WOZZEXLWFHDEHH-PKNBQFBNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.46, ALogP 3.97, HBA 7, HBD 2, PSA 99.14, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(-n3[se]c4ccccc4c3=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: RRPUGLMKYMECCE-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 643
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCNC(=O)C2CCCC2)NC(=O)[C@@H]1C3
InChIKey: NRVWBVFPBLVJNB-HVCNVCAESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.66, ALogP 3.99, HBA 4, HBD 3, PSA 103.53, QED 0.45
Compound (SMILES): CCN(CC)c1ccc2c(OCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)cc(=O)oc2c1
InChIKey: RERKRALJKKAABY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 512.57, ALogP 5.36, HBA 9, HBD 1, PSA 102.85, QED 0.25
Compound (SMILES): CC1CCN(C)c2c(F)cnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: ZWZYAJQDNYIAOM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 398.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): c1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)ccn1
InChIKey: RFBTZGLATUOQMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Baculovirus by fluorescence polarization assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 355.43, ALogP 5.05, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GJPDXQPYCIEBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): Cc1ccc(NCC[C@@H](O)[C@@H](CC(C)C)[C@@H](O)c2cc(O)cc(O)c2)c(Cl)c1
InChIKey: XGKDBRCZUUFPEG-QIJUGHKUSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.94, ALogP 4.62, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2[C@@H](C)CCN2CCC(C)CC2)c(O)c1
InChIKey: UXBWZVLLRIYRPD-ZKMPZPQNSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.67, ALogP 7.03, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c3)c2cc1OCCOC
InChIKey: NOVBKZSCUPUPPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.53, ALogP 4.55, HBA 11, HBD 1, PSA 144.17, QED 0.08
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: ZKMXMSATAIWGAR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 365.39, ALogP 1.78, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NCC(=O)O)cc(OC)c1C
InChIKey: OMLCQRSRKCHMPD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 414.5, ALogP 3.63, HBA 4, HBD 2, PSA 88.1, QED 0.55
Compound (SMILES): CC(C)Cn1c(C(=O)NCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)cc2cc(Cl)ccc21
InChIKey: ZSOQJYAJYKISGM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.9, ALogP 2.32, HBA 6, HBD 3, PSA 117.99, QED 0.47
Compound (SMILES): CC1=C(CC(=O)NCCn2[se]c3ccccc3c2=O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: WKRPWIDYNAIEPE-IWIPYMOSSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 579.56
Compound (SMILES): Nc1cnn2ccc(N3CCCCC3)nc12
InChIKey: YGOLXDMLYAFSGC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 217.28, ALogP 1.3, HBA 5, HBD 1, PSA 59.45, QED 0.78
Compound (SMILES): N#Cc1cc(F)cc(C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)c1
InChIKey: SYDIOHQUISUVPK-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 487.49, ALogP 1.44, HBA 6, HBD 3, PSA 141.05, QED 0.37
Compound (SMILES): Cn1cnc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)c1
InChIKey: PUWIRUHBWKEXJH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC1CCCN1C
InChIKey: KDLMJDXQJHRACU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 548.63, ALogP 4.01, HBA 10, HBD 1, PSA 128.66, QED 0.31
Compound (SMILES): Cn1cc(CCN2CCN(c3cnc(C(=O)Nc4cc(-c5cccs5)ccc4[N+](=O)[O-])cn3)CC2)c2ccccc21
InChIKey: MFTKPXOLBJFZOA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 567.68, ALogP 5.22, HBA 9, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ncc[nH]3)n21
InChIKey: IIHNIPMYEGRKDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 484.5, ALogP 2.85, HBA 7, HBD 2, PSA 125.45, QED 0.4
Compound (SMILES): CCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)Cc1ccc(Cl)cc1Cl
InChIKey: UFXYIRXEPDLYGC-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 417.33, ALogP 3.58, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N(CC(C)C)S(=O)(=O)c3c(Cl)cccc3Cl)cc2)cc1
InChIKey: AKWUIDCTKBOMOY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.44, ALogP 5.87, HBA 3, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): CC(C)Cn1c(C(=O)NCCCNC(=O)n2cc(F)c(=O)[nH]c2=O)cc2ccccc21
InChIKey: PXPZZZZQRNCWHX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.45, ALogP 1.66, HBA 6, HBD 3, PSA 117.99, QED 0.5
Compound (SMILES): CC(C)c1ccc(Nc2ncnc3cc(NC(=O)Nc4ccccc4)ccc23)cc1
InChIKey: CSDHGEDFLFDRAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using TK as substrate incubated for 60 mins by HTRF method
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.48, ALogP 6.14, HBA 4, HBD 3, PSA 78.94, QED 0.38
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2cccnc21
InChIKey: ILRRSMUWXSAZAY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 375.43, ALogP 2.49, HBA 5, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): O=C(COc1ccc(N2C(=O)CSC2c2ccc(Cl)cc2)cc1)Nc1ccc(F)cc1
InChIKey: XTFZRTPORCLXTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 14990 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.93, ALogP 5.28, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=C(CNC(=O)C1CCC(F)(F)CC1)N[C@H](Cc1ccc(Cl)cc1)C(=O)C(=O)NCc1ccccn1
InChIKey: CVECNTVPEIMDPR-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 520.96, ALogP 2.59, HBA 5, HBD 3, PSA 117.26, QED 0.42
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCC(F)F
InChIKey: YWZKODKSGKHTEO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 453.43, ALogP 2.75, HBA 9, HBD 1, PSA 125.42, QED 0.52
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: VDXHEWJPOVXENE-DRYZDSLUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.88, ALogP 2.33, HBA 7, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1F
InChIKey: CICZMPBFYWSTEY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 361.37, ALogP 3.28, HBA 3, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): C=C(NC(C)=O)C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: LPDRKWJQICGPSU-VUUJKMBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.62, ALogP 5.35, HBA 4, HBD 2, PSA 91.4, QED 0.29
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PSULIIOEENHBAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): CN(C)c1cnn2ccc(N3CC4CC4C3)nc12
InChIKey: XWASBKFMTNBSSO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 243.31, ALogP 1.25, HBA 5, HBD 0, PSA 36.67, QED 0.8
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3CC3)OC(C)(C)C4)n2)cn1
InChIKey: QMGKOHZOWUGQIK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 405.46, ALogP 3.38, HBA 7, HBD 1, PSA 91.16, QED 0.7
Compound (SMILES): C=CCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: CGLSQTUWHRUCNO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 561.66, ALogP 5.79, HBA 9, HBD 1, PSA 125.42, QED 0.18
Compound (SMILES): COc1cnc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cn1
InChIKey: UBWAUTABJJENEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C=C[C@@](O)(CP(=O)([O-])O)C2)c(=O)[nH]1.[Na+]
InChIKey: QTRLLFQKXBRYKJ-BJUCTQDSSA-M
Target: IMP-specific 5'-nucleotidase 1 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A144A134
Assay: Binding affinity to recombinant Plasmodium falciparum 3D7 ISN1 assessed as dissociation constant by thermophoresis analysis
Measurement: Kd = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 327.24, ALogP -0.89, HBA 7, HBD 5, PSA 167.35, QED 0.36
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc(Br)ccc32)C1
InChIKey: OJGHFPJPKJMUCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 102.8 nM (pChEMBL 6.989999771118164)
Descriptors: MW 577.46, ALogP 1.61, HBA 7, HBD 4, PSA 163.06, QED 0.38
Compound (SMILES): CC1CCC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2F)O1
InChIKey: NHUUGFXCEGPDQR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 387.37, ALogP 1.68, HBA 7, HBD 2, PSA 125.12, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey: XLSHQWKRLXIHEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 3.42, HBA 7, HBD 2, PSA 105.31, QED 0.54
Compound (SMILES): CC(C)C[C@H]([C@H](O)CCNc1cccc(C(F)(F)F)c1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: JBWSVSUDYBDANH-NJYVYQBISA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.46, ALogP 4.68, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(Br)cc(OS(C)(=O)=O)c3)c2cc1OCCOC
InChIKey: UAJDINBANMOSDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 542.41, ALogP 3.52, HBA 10, HBD 1, PSA 118.1, QED 0.27
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)NC4CCNC4)ccc23)cc1
InChIKey: HCZYJFRATUCCSD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.44, ALogP 1.92, HBA 6, HBD 4, PSA 104.96, QED 0.55
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NCC3CCCNC3)nc2n1
InChIKey: VQRQNVZRRXLEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 409.44, ALogP 3.33, HBA 7, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CCOC(=O)CCCCCn1cc(Cn2cc(F)c(N)nc2=O)nn1
InChIKey: PKFPUGADUNFFBZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.37, ALogP 0.73, HBA 9, HBD 1, PSA 117.92, QED 0.52
Compound (SMILES): Nc1ccn(Cc2cn(CCCCc3ccc(C(=O)O)cc3)nn2)c(=O)n1
InChIKey: YLLZLOMITQVZSU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.4, ALogP 1.19, HBA 8, HBD 2, PSA 128.92, QED 0.57
Compound (SMILES): O=c1ccn2c3nc(ccc13)-n1c(=O)[nH]c3nccc(c31)OCCCC2
InChIKey: MKBCGFUOIUKVIQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 349.35, ALogP 1.6, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCCCNC(=O)C(C)C)NC(=O)[C@@H]1C3
InChIKey: DYDSRWIJCGZXGN-PMVMPFDFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.63, ALogP 3.46, HBA 4, HBD 3, PSA 103.53, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(-c3ccc(Cn4cnc5c(N)ncnc54)cc3)nn2)cc1
InChIKey: VPQSVVXPXCFAOO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.55, ALogP 3.52, HBA 10, HBD 1, PSA 126.63, QED 0.25
Compound (SMILES): CC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(C(=O)O)ccc32)CC(C)(C)C1
InChIKey: GWMNDWCQEWDFPA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant heterodimer in presence of alpha-ketoglutarate and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.57, ALogP 6.99, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC2)cc(OC)c1C
InChIKey: XVKLEXCBBMNJAT-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 440.54, ALogP 4.16, HBA 4, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)cc2c1
InChIKey: LOCHWXVTCJCGRE-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.38, ALogP 3.76, HBA 5, HBD 2, PSA 106.38, QED 0.19
Compound (SMILES): COc1ccc2cc(C(=O)Oc3ccc4c(N)nccc4c3)c(=O)oc2c1
InChIKey: WGRQAUSSUKTSHC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 362.34, ALogP 3.15, HBA 7, HBD 1, PSA 104.65, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)n2)cc1
InChIKey: OWFQXJDPUXLOOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 3.38, HBA 4, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2c[nH]c3ccccc23)[nH]c1=O
InChIKey: CKVXYSBVFGGCGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 380.23, ALogP 5.37, HBA 2, HBD 2, PSA 72.44, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(C#N)c2)c(C#N)cc1Cl
InChIKey: KVCXCWMTYBBTOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 424.85, ALogP 5.37, HBA 7, HBD 1, PSA 129.31, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2
InChIKey: SURLQFZSKYXYSG-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 485.58, ALogP 4.03, HBA 5, HBD 1, PSA 73.32, QED 0.51
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: MUCCBEWLLGMTNZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 413.72, ALogP 3.32, HBA 8, HBD 1, PSA 108.54, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIKey: NZYDVNGWXUXBMU-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 489.55, ALogP 3.78, HBA 5, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): COc1ccc(N2CCC3(CCN(c4nc5nc(Sc6cccnc6C(F)(F)F)cnc5[nH]4)C3)C2)cc1
InChIKey: CMABQGNHADJPCX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1596 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.58, ALogP 5.03, HBA 8, HBD 1, PSA 83.06, QED 0.39
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3/C=C/P(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: BGWNZULGRAKKLH-UIVHHXCWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 674.41, ALogP 0.19, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Cc1nc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)sc1C
InChIKey: AJFRJJMNXBIUDF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.95, ALogP 6.38, HBA 7, HBD 1, PSA 63.59, QED 0.36
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIKey: FUDYXUKVOLBVPN-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.56, ALogP 3.35, HBA 7, HBD 1, PSA 90.9, QED 0.61
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3OC3COC3)OC(C)(C)C4)n2)cn1
InChIKey: TWGDWVGKOHBFJJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.46, ALogP 2.62, HBA 8, HBD 1, PSA 100.39, QED 0.68
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C1(C#N)CCN(C(=O)OC(C)(C)C)CC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: NIZOWZNALNZQII-GZMKETDRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 643.79, ALogP 7.24, HBA 6, HBD 1, PSA 115.63, QED 0.22
Compound (SMILES): COc1ccc2nc3ccccc3c(Nc3ccc(N(C)C)cc3)c2c1
InChIKey: MKGYZKIOWGLLPA-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.43, ALogP 5.21, HBA 4, HBD 1, PSA 37.39, QED 0.52
Compound (SMILES): O=C(NCCCC1CCCCC1)n1cc(F)c(=O)[nH]c1=O
InChIKey: VGNLRUNISRGJBB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 297.33, ALogP 1.59, HBA 4, HBD 2, PSA 83.96, QED 0.83
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCc2ccc(-n3[se]c4ccccc4c3=O)cc2)c1C
InChIKey: IUCJJOQBKPLSDU-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 526.5
Compound (SMILES): C[C@H](Nc1nccc(N2CCCC2=O)n1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: FMYLWMAHDJAYLP-LBPRGKRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.91, ALogP 4.55, HBA 6, HBD 1, PSA 71.01, QED 0.68
Compound (SMILES): N=C(N)c1ccc2cc(OC(=O)c3cc4cc(CO)ccc4oc3=O)ccc2c1
InChIKey: OYYKPXJZUCESPN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.38, ALogP 2.94, HBA 6, HBD 3, PSA 126.61, QED 0.16
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: YTNGXACANTXCOY-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 465.37
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC2CCCCC2)NC(=O)[C@@H]1C3
InChIKey: ARLUDPKZXVEVAR-XWGVYQGASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 494.64, ALogP 3.74, HBA 4, HBD 3, PSA 103.53, QED 0.55
Compound (SMILES): CNCCNC(=O)c1ccc2c(Nc3ccc(CN)cc3)ncnc2c1
InChIKey: YLDWKNSGZGXCDL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.43, ALogP 1.78, HBA 6, HBD 4, PSA 104.96, QED 0.48
Compound (SMILES): COc1cc(C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIKey: NTHHBCWMJYPARB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 10430 nM (pChEMBL 4.980000019073486)
Descriptors: MW 415.47, ALogP 3.03, HBA 6, HBD 1, PSA 90.93, QED 0.57
Compound (SMILES): C[C@@H](NC(=O)CC1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: IQVDFTGKCOAFQW-XMSQKQJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 514.57, ALogP 2.71, HBA 5, HBD 3, PSA 117.26, QED 0.4
Compound (SMILES): CCC(SC1=NC(c2ccccc2)C(c2ccccc2)N1)C(=O)O
InChIKey: DUCQLBMTYZZXGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 15950 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.45, ALogP 4.02, HBA 4, HBD 2, PSA 61.69, QED 0.86
Compound (SMILES): CN1CCN(c2cnc(C(=O)Nc3cc(-c4cccs4)ccc3[N+](=O)[O-])cn2)CC1
InChIKey: CHNRGAHSQSFAMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 424.49, ALogP 3.12, HBA 8, HBD 1, PSA 104.5, QED 0.5
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)/C=C/Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: AHSAPYPXCZOJPF-NBTWMVEASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.46, ALogP 6.61, HBA 3, HBD 1, PSA 62.3, QED 0.26
Compound (SMILES): CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc(N)nc3=O)cc2)nn1
InChIKey: NTSATYGVSOIHFH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.49, ALogP 2.04, HBA 10, HBD 1, PSA 130.81, QED 0.36
Compound (SMILES): COc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1
InChIKey: CAZYNLYVMYUQKO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.9, ALogP 5.71, HBA 7, HBD 1, PSA 72.82, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)sc1C
InChIKey: QPLBTEWWMKZSNY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.51, ALogP 5.72, HBA 7, HBD 1, PSA 63.59, QED 0.43
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)N2CCCCC2)NC(=O)[C@@H]1C3
InChIKey: SWRHYEPPJBQIHS-PMVMPFDFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.61, ALogP 3.31, HBA 4, HBD 2, PSA 94.74, QED 0.66
Compound (SMILES): CC1CCOc2ccnc3ccc(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: HUWJTNZRWNYRJP-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 349.35, ALogP 2.21, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: YQECEJYPECALPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.5, ALogP 2.22, HBA 5, HBD 2, PSA 104.27, QED 0.69