lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): NC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: PHPDNJNNNAMOOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 462.32, ALogP 3.83, HBA 5, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
InChIKey: VHEJYZYHDWSAAG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV NS2B-NS3 protease assessed as fluorescence emission using benzoyl-Nle-Lys-Arg-Arg-AMC as substrate preincubated with enzyme for 60 min followed by substrate addition and measured for 15 min by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.52, ALogP 3.99, HBA 8, HBD 1, PSA 113.51, QED 0.41
Compound (SMILES): CN1CCC([C@@H](O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: PUZNGRPTWFBCMK-RUZDIDTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.53, ALogP 3.57, HBA 8, HBD 3, PSA 99.33, QED 0.4
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cncs3)cc12
InChIKey: HHBGJBRWZTUAPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 258.31, ALogP 1.51, HBA 5, HBD 2, PSA 84.66, QED 0.73
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3ccccn3)nn2)[C@H]1O
InChIKey: UTNLKTZPLZYDCW-ONICRPCBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 635.63, ALogP 1.38, HBA 14, HBD 3, PSA 162.69, QED 0.24
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: UIKJTYNPJBEQJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.51, ALogP 3.81, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): CC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: OOZSWSPIBZKSHO-OQLLNIDSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.9, ALogP 5.31, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: QMGVZGLYUYXZAW-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.44, ALogP 4.85, HBA 5, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: PBWGBIRZJQJNIK-ZBLUHYOBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1647.01
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Cl)cc4)c3n2)cn1)NO
InChIKey: QSSQMXDNNSWKPH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.93, ALogP 4.47, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): O=C(Cc1ncc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NHRHCPPWGBUABG-OIUZVZFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)o1
InChIKey: KLJDXFGQVZGHIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H] ZM241385 from human recombinant A2A adenosine receptor expressed in HeLa cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 322.33, ALogP 1.64, HBA 8, HBD 1, PSA 104.24, QED 0.6
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIKey: HNJLCDLVIADBFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 619.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 451.4, ALogP 3.53, HBA 7, HBD 1, PSA 95.58, QED 0.59
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C4CC4)cccc3[nH]2)c1
InChIKey: RPVJWARGZHJROI-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 400.49, ALogP 4.17, HBA 5, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3Cl)[nH]c12
InChIKey: FWFZHVUNVPMLSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 492.97, ALogP 3.67, HBA 6, HBD 3, PSA 112.24, QED 0.47
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
InChIKey: XYMDXRUKEZEIRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 4, PSA 96.09, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HOJUGDRCVJUBPN-OAQYLSRUSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 540.63, ALogP 4.38, HBA 8, HBD 3, PSA 142.36, QED 0.31
Compound (SMILES): CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: UTTZMTALGLMYHD-UTGUJQJDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.36
Compound (SMILES): CC(C)(Oc1c(Cl)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIKey: NOIQPNPAAAKLFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 490.26, ALogP 4.65, HBA 6, HBD 1, PSA 86.35, QED 0.54
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1
InChIKey: WQYYGXOMSXSAHD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.37, ALogP 3.84, HBA 6, HBD 1, PSA 80.06, QED 0.77
Compound (SMILES): CN(CCO)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: FZIPVCYYDYBQOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 302.76, ALogP 2.71, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(-c2cccnc2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OWFYSQZTVWTQKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 10680 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.43, ALogP 4.98, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
InChIKey: KQNXUQJGOJWQGL-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 742.79, ALogP 3.49, HBA 11, HBD 2, PSA 174.45, QED 0.25
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIKey: WAUZCJHXYOESCD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.55, ALogP 3.86, HBA 7, HBD 4, PSA 93.54, QED 0.36
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: QCPUBIJUPXLUAD-BXKMTCNYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 567.49, ALogP 4.18, HBA 6, HBD 1, PSA 91.56, QED 0.47
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccccc2S(N)(=O)=O)nc1C
InChIKey: LMNMDYFCZWVRRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 613.7 nM (pChEMBL 6.210000038146973)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): CC(=O)N[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: RFYDISBTKJCIEQ-MRXNPFEDSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by MST assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.31, ALogP 2.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TXMZNQVSNBLMMB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): CC1=C(C(=O)Nc2ccc(CO)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: LFGBVHXCDRABFL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 487.95, ALogP 5, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: CMIJBZNOFVQKMV-DURWQBQJSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-WLDRUBBVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING HAQ mutant expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cc(C(=O)NCc2ccccc2)cc1CC
InChIKey: DABSOWXLJGXEPU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 expressed in HEK cells by patch clamp method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.51, ALogP 3.41, HBA 3, HBD 5, PSA 106.11, QED 0.37
Compound (SMILES): Cc1nc(NCc2cscn2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: YKJOIFHPPKVMJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.41, ALogP 2.98, HBA 7, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: RWZNIWYTABAYRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 545.65, ALogP 4.7, HBA 9, HBD 2, PSA 148.06, QED 0.17
Compound (SMILES): CCc1cccc(C(CNC)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c1
InChIKey: WVCTYIDDFVGUSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.62, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): C[C@H](Cc1nccn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: WJCARDRWLYFKTL-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.42, ALogP 4.95, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)cc1
InChIKey: WYBKIGFJGCLTQB-VOTSOKGWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.32, ALogP 2.34, HBA 5, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCc2cnc[nH]2)n1
InChIKey: IJQKEUUDXLTMOB-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.25, ALogP 3.43, HBA 7, HBD 3, PSA 96.34, QED 0.52
Compound (SMILES): Cn1c(Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIKey: LGCVZTAPKMDJBU-FQEVSTJZSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal His-tagged human MTHFD1 (1 to 306 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.01, ALogP 2.41, HBA 10, HBD 5, PSA 193.34, QED 0.16
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2nn(CC(=O)O)c(=O)c3ccccc23)cc1Cl
InChIKey: DUDPCONXMQGBNG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as increase in calcium flux
Measurement: IC50 > 23300 nM (pChEMBL 4.632999897003174)
Descriptors: MW 431.83, ALogP 2.33, HBA 7, HBD 2, PSA 119.75, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1OC
InChIKey: KTRYMHRWJYJLMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 397.48, ALogP 2.65, HBA 7, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-FVQHAEBGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1[N+](=O)[O-]
InChIKey: GAIBXTKNUDDQMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Competitive inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 using 4-NBA and NADP+ as substrate by Michaelis-Menten based analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 222.24, ALogP 2.25, HBA 4, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: HTAAFDMUMXKSNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 755.92, ALogP 5.52, HBA 10, HBD 3, PSA 213.78, QED 0.04
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: GOYSNNOFAGJLMS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 468.36, ALogP 4.18, HBA 4, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: BRFDPJYHCJVJEP-ZJOUEHCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length GST-tagged SARS-CoV-2 Main protease expressed in Escherichia coli
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.51, ALogP 1.72, HBA 4, HBD 4, PSA 120.16, QED 0.37
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3CCCCC3)cc2)NC1=O
InChIKey: WIMIUZAOKNILRU-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 532.65, ALogP 5.97, HBA 8, HBD 4, PSA 135.09, QED 0.32
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(CN(C)C)c3)nc12
InChIKey: OAUPTPWFYFLHGE-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.5, ALogP 3.47, HBA 6, HBD 2, PSA 79.96, QED 0.6
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(-n5cncn5)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: TUPRITQRUGZDCP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.04, ALogP 5.29, HBA 7, HBD 1, PSA 97.52, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NC(C)(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: NJDHCZPTASLBSY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 549.63, ALogP 3.16, HBA 8, HBD 2, PSA 131.98, QED 0.37
Compound (SMILES): CN(C)c1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: PKDWWYHNKYEKTE-MQYXYMALSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.53, ALogP 2.54, HBA 8, HBD 3, PSA 113.32, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(Br)ccc5o4)n3)cc1)CC2
InChIKey: BMLQPDGIGJKFQV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of wild type human P-gp in human MES-SA/Dx5 cells incubated for 3 days by MTT assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 767.64, ALogP 6.09, HBA 12, HBD 1, PSA 143.07, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PBYMTHRPQMFQSZ-LJWNLINESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 732.8, ALogP -1.7, HBA 11, HBD 6, PSA 262.83, QED 0.16
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c2ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc32)NC1=O
InChIKey: FICXIENSVIWZLA-BHZGEQHOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 cells using fluorogenic substrate measured after 60 mins by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1538.97
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1
InChIKey: GADMQTPISFEKAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 domain (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.65, ALogP 4.13, HBA 9, HBD 1, PSA 106.67, QED 0.27
Compound (SMILES): COc1cc(OC)cc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1
InChIKey: QTZGCTNEXDQSIT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 408.46, ALogP 5.44, HBA 6, HBD 1, PSA 80.06, QED 0.46
Compound (SMILES): C[C@H]1CCN1c1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: AWFFUNJVTLONBV-IBGZPJMESA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.63, ALogP 5.78, HBA 8, HBD 1, PSA 94.98, QED 0.31
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(F)c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: ZYRMSHAGABTCLH-LRHLLKFHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 724.61, ALogP 7.16, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: BKSKEQRAMVWQBB-XKAFMRQESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-Diprenorphine from kappa opiod receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1618.96
Compound (SMILES): CCCCc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: ZPTYIXPRQPUDLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 405.55, ALogP 5.02, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cn2sc3ccccc3c2=O)C(=O)N1
InChIKey: XOGZDQLUXYUUJN-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 639.76, ALogP 1.22, HBA 10, HBD 2, PSA 147.12, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)c1
InChIKey: DKVBLUHWKJEXQR-BJHJDKERSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 = 3767 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.87, ALogP 3.44, HBA 7, HBD 2, PSA 107.95, QED 0.65
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AEUPTFPGPNPFKY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 562.8, ALogP 7.19, HBA 4, HBD 1, PSA 42.58, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2CCO)cc1
InChIKey: UEDHBSMZUFBJAV-SFHVURJKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: LWHLXGYSDDYOMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 534.58, ALogP 4.74, HBA 9, HBD 2, PSA 120.26, QED 0.19
Compound (SMILES): N#Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: IGSUFVWRYGOCGD-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.52, ALogP 2.7, HBA 5, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]c1
InChIKey: KFYSNBJEMOGYLQ-PDTFPAPYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](CCO)C2)cc1
InChIKey: ICYLNMSMBLVLBJ-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 381.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NGTBYLLVBXHJSP-ZOEZQVHQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human wildtype APJ expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1165.4
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6C[C@H]7NCCO[C@@H]7C6)cnc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: RBFYADJEFGNDEK-PVROUYRZSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TLR8 by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 553.67, ALogP 2.01, HBA 10, HBD 1, PSA 99.01, QED 0.52
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: LXNKBMPNEPKMTQ-QVQKUNCASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human CHO-K1 cell lines assessed as intracellular cAMP generation incubated for 30 mins measured by HTRF assay
Measurement: EC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 4185.77
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XLFSAXYAJVDYMR-HAXDFEGKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.45, ALogP 1.15, HBA 10, HBD 4, PSA 154.56, QED 0.38
Compound (SMILES): CCc1cc(NCCOC)c2c(F)cc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)n3)cc2n1
InChIKey: MNBOIAMNWNVYRO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 558.62, ALogP 4.53, HBA 11, HBD 2, PSA 135.12, QED 0.24
Compound (SMILES): CCc1nc(C(=O)NCC(C)(O)C(F)(F)F)c(N)cc1C(F)(F)F
InChIKey: MGUIUBDNWFFWTR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.27, ALogP 2.29, HBA 4, HBD 3, PSA 88.24, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2715.19 nM (pChEMBL 5.570000171661377)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAXKNGODUAVCKD-UXBASLOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1949.35
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5cnc(NC6C7CC6C7)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: OTFRZDXPKCXPKQ-GSXZSNAISA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.59, ALogP 2.85, HBA 12, HBD 3, PSA 151.05, QED 0.27
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C(F)(F)F)cccc3[nH]2)c1
InChIKey: UQTCYZMFLJMMQW-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 428.42, ALogP 4.31, HBA 5, HBD 2, PSA 88.49, QED 0.5
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3cccc(C(=O)O)c3)cc2F)N1CC(C)(C)F
InChIKey: IZELFNWCCWYGRX-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.54, ALogP 6.9, HBA 2, HBD 2, PSA 56.33, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)cc1
InChIKey: GUPLWKYDLQBGBO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: UASVVPMMWLZVOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.39, ALogP 3.1, HBA 7, HBD 1, PSA 117.44, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIKey: CFXFHVGCTLQYSO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 526.58, ALogP 3.96, HBA 5, HBD 3, PSA 101.98, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: LAHACCBCOVQCEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 359.33, ALogP 3, HBA 3, HBD 3, PSA 101.29, QED 0.79
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccccn2)[C@@H](O)[C@H]1O
InChIKey: XFKPRXYOLNDFEW-SRMUXQRQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.4, ALogP 1.32, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OWQJOMJUQSWFOD-CIPWDXRLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3570.31
Compound (SMILES): CC1(C)CCc2c(-c3ccc(F)cc3F)cc(C(N)=O)nc2O1
InChIKey: IDHJIKSQWCGDIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human recombinant mGlur2 assessed as inhibition constant by cAMP Glosensor assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 318.32, ALogP 3.23, HBA 3, HBD 1, PSA 65.21, QED 0.92
Compound (SMILES): O=C1c2nc3cccc(-c4ccccc4)c3n2CCN1CC1CC1
InChIKey: NWJOHJUFXCXJEF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 3.57, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): COc1cccc(C(=CCNCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2cccc(OC)c2)c1
InChIKey: DOWWARCXHKBRSK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 554.56, ALogP 6.63, HBA 5, HBD 1, PSA 36.97, QED 0.25
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CNC(=O)Nc4cccc(N5CCC5)n4)c3)c3ncnc(N)c23)n1
InChIKey: IRXNSOGXQXELNZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 495.55, ALogP 2.73, HBA 10, HBD 3, PSA 144.7, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)OCS[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: AHDOYBXQIUSLFF-QBBSVUFPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 922.82, ALogP 4.9, HBA 24, HBD 2, PSA 281.36, QED 0.14