lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of His-tagged PTP-alpha (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of HERG expressed in HEK293 cells at -80mV holding potential incubated for 24 to 48 hrs by whole-cell patch clamp method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Granzyme K (SINGLE PROTEIN), Homo sapiens
UniProt: P49863
Assay: Inhibition of granzyme K (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of His-tagged CD45 (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance transfected in dog MDCK-II-BCRP cells assessed as increase in SN-38-mediated cytotoxicity incubated for 72 hrs in presence of SN-38 by MTT assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) transfected in human HepG2 cells co-transfected with pBIND incubated for 18 hrs by Dual luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of His-tagged PTP-beta (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of Matriptase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of His-tagged VHR (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) transfected in HEK293 cells co-transfected with pBIND incubated for 18 hrs by Dual luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of His-tagged LAR (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of hepsin (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Receptor-type tyrosine-protein phosphatase delta (SINGLE PROTEIN), Homo sapiens
UniProt: P23468
Assay: Inhibition of His-tagged PTP-delta (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in CHO cells assessed as increase in intracellular calcium flux signal by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of His-tagged CD45 (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase-2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia pseudotuberculosis serotype I (strain IP32953)
UniProt: P08538
Assay: Inhibition of His-tagged Yersinia pseudotuberculosis IP32953 YopH extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in intracellular cAMP level preincubated with compound for 60 mins followed by IBMX addition and measured after 24 hrs by HTR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of His-tagged VHR (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Prostasin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16651
Assay: Inhibition of prostasin (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Inhibition of FABP1 (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Receptor-type tyrosine-protein phosphatase delta (SINGLE PROTEIN), Homo sapiens
UniProt: P23468
Assay: Inhibition of His-tagged PTP-delta (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Serine protease 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQR3
Assay: Inhibition of marapsin (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia pseudotuberculosis serotype I (strain IP32953)
UniProt: P08538
Assay: Inhibition of His-tagged Yersinia pseudotuberculosis IP32953 YopH extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(=O)NC2CC2)cc13
InChIKey: HLIDSILYPXVMAI-LMNJBCLMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.47, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCCCC(NCC5CCC5)C4)nn3)nn2)c1
InChIKey: IOJMEVFCPSPGIJ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.58, ALogP 2.94, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): COCCOCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: WPKKVWJVWINQPT-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 720.9, ALogP 7.71, HBA 10, HBD 0, PSA 131.5, QED 0.1
Compound (SMILES): CCCCCCCCSc1nc2ccc(/N=C\c3ccccc3O)cc2s1
InChIKey: HBBKXEBKTZSHIP-KQWNVCNZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.6, ALogP 7.21, HBA 5, HBD 1, PSA 45.48, QED 0.22
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2F)s1)C(=O)O
InChIKey: KPQHKRWXUOTZSZ-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.23, ALogP 2.46, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CO[C@H]1CC=C2CCN3CCc4ccc(O)cc4[C@]23C1
InChIKey: HJMBLPWMTXSDPK-RDJZCZTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1
InChIKey: NXPPICHDIHOSIW-WKILWMFISA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.52, ALogP 3.22, HBA 6, HBD 3, PSA 88.17, QED 0.59
Compound (SMILES): O=C(O)C(=O)Nc1ccc2nc(N(Cc3cccc(C(=O)O)c3)C(=O)c3cc(Br)c(Br)[nH]3)sc2c1
InChIKey: ZDOFQUOIQXYRJY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity incubated for 30 mins in presence of spermidine/ATP by fluorescence based analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 622.25, ALogP 4.72, HBA 6, HBD 4, PSA 152.69, QED 0.23
Compound (SMILES): COc1ccc(-c2cccc([C@H]3C[C@@H]3c3cc(OCc4cccc(C#N)c4)c(CN[C@@H](C)C(=O)O)cc3Cl)c2C)cc1
InChIKey: TULJGPDVDHGVIB-VHCCWIOHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.11, ALogP 7.61, HBA 5, HBD 2, PSA 91.58, QED 0.19
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCCN1)C2.Cl
InChIKey: ZBBPCVOKFFZLJY-SNYZSRNZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 396.53, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CZFSLQHVARJTKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OKWZNSZWZHLWQQ-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 743.98, ALogP 8.57, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): CC(=O)NC(=S)NNC(=O)c1ccc(C2CCCCC2)cc1
InChIKey: SVCCIMIWECBNPL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.43, ALogP 2.39, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CC1=CCC2CC1C(c1ccc([N+](=O)[O-])cc1)NC2(C)C
InChIKey: VLQCMPZMBMSOCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3C#N)cc2C1.Cl
InChIKey: UIVLVDKXVQSWAA-NTISSMGPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.45, ALogP 4.08, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)n3)cc21
InChIKey: VOLYAYXWMITTMZ-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 493.59, ALogP 2.93, HBA 7, HBD 2, PSA 113.52, QED 0.56
Compound (SMILES): O=C(N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BXRNKOUDNOCTTG-VGOFRKELSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.44, ALogP 2.35, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): CC1=CC[C@]2(c3ccccc3)CC1[C@H](c1ccnc3ccccc13)N2
InChIKey: OYIYHXODNQTLIC-XGELLPRESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 326.44, ALogP 5.13, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: PGBVRBAJCZVHPL-JBRSBNLGSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 > 31800 nM (pChEMBL 4.498000144958496)
Descriptors: MW 482.09, ALogP 6.28, HBA 4, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)[C@@H]5C[C@@H]5F)C4)c3F)C2=O)n1
InChIKey: KAVAKXWBLXYMNG-FRUQJNMISA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.96, ALogP 3.83, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3ncc([N+](=O)[O-])s3)n2)cc1
InChIKey: WKYQXNPLVKVIIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.41, ALogP 1.98, HBA 10, HBD 3, PSA 166.03, QED 0.42
Compound (SMILES): CC1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CCC[C@@H]4CO)C3)nc21
InChIKey: KTIABQJYRZLKMS-WPUOIDIFSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 584.03, ALogP 3.44, HBA 7, HBD 2, PSA 114.79, QED 0.47
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(NCc4ccccc4)c(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: ZLDUDXYLOKZWOJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 < 71 nM (pChEMBL 7.14900016784668)
Descriptors: MW 475.36, ALogP 5.8, HBA 5, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2cncc(C(=O)NC3CC3)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WICVIIODKISYNM-VWLOTQADSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 15.48 nM (pChEMBL 7.809999942779541)
Descriptors: MW 603.04, ALogP 5.87, HBA 5, HBD 3, PSA 109.42, QED 0.28
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: KTOXFAJNNABQTR-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 463.62, ALogP 4.95, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3)nn2)c1
InChIKey: NVHIOLBBDDPPSN-JOCHJYFZSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.57, ALogP 3.76, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccc2c(c1)OCC2
InChIKey: GXGHAWNAVRPGNP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.55, ALogP 4.13, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: GCRAXPNIGVDQRJ-QGZVFWFLSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.56, ALogP 2.78, HBA 9, HBD 2, PSA 109.67, QED 0.43
Compound (SMILES): CCC1CCC(c2ccc(C(=O)NNC(=S)NC(C)=O)cc2)CC1
InChIKey: HNQFPYNQJZGAIK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase ATP hydrolysis activity using pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.48, ALogP 3.03, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C[C@H](O)CN1CCc3ccccc3C1)CC21CC1)c1ccccc1
InChIKey: FFFWWPVUXLMAIN-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 481.6, ALogP 3.85, HBA 4, HBD 2, PSA 72.88, QED 0.56
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCNCC4)CC3)nc2n1C1CCCC1
InChIKey: UJRSCJWIMFZYCH-WGSAOQKQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 453.64, ALogP 3.31, HBA 7, HBD 3, PSA 87.11, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCN(c5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: PCUXOCXWPFGNSH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 122.25 nM (pChEMBL 6.909999847412109)
Descriptors: MW 621.7, ALogP 4.1, HBA 10, HBD 1, PSA 135.54, QED 0.3
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: JAZJZNNUFPUNNI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 584.5, ALogP 5.3, HBA 8, HBD 0, PSA 91.16, QED 0.23
Compound (SMILES): O=C(O)[C@H](c1cccc(C2CC2)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XHRMCYZBMRTXMM-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: HPTPFIBNBMFZDX-KBTGMKBMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 609.12, ALogP 7.37, HBA 6, HBD 2, PSA 100.81, QED 0.19
Compound (SMILES): CC(=O)Nc1nc(OCc2ccc(C(F)(F)F)cc2)ccc1N
InChIKey: DQNMHIDMIIWCHC-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.29, ALogP 3.22, HBA 4, HBD 2, PSA 77.24, QED 0.9
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3C[C@@H]4C[C@H]3CO4)nc2OC(C)C)c1
InChIKey: YTRRVMRWZXCNKY-HKUYNNGSSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.5, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.75
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): CC[C@@]12CC=C(C)C(C1)[C@H](c1ccnc3ccccc13)N2
InChIKey: LUSUPQQNEJIRSE-NGFYBIIMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 278.4, ALogP 4.38, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)nc1C
InChIKey: XLYJCYQVXOBKDI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.49, ALogP 2.69, HBA 10, HBD 3, PSA 149.19, QED 0.46
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H](N)CO)C2.Cl
InChIKey: LEMFXPJYZASIQY-BQAIUKQQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 372.47, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.74
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1
InChIKey: PCNTUFYBKGVYCO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 457.53, ALogP 2.46, HBA 7, HBD 2, PSA 99.39, QED 0.59
Compound (SMILES): O=C(N[C@@H]1C[C@@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-UMTXDNHDSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): COCCOc1cccc([C@H](CC(=O)O)CN2CC(SCCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FKPVHJSIFLGYPR-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.65, ALogP 3.68, HBA 7, HBD 2, PSA 83.92, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OCc2ccc(F)cc2)nc1NC(C)=O
InChIKey: BWKGKRJWSDXXOB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 317.32, ALogP 2.72, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: QAPLLQSUWNDGSK-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 283.41, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-WPGLZZBSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C1NCCCCN[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: YLHHXTKLLQPHBF-HUUCEWRRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.49, ALogP 4.09, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): Cc1csc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2C)n1
InChIKey: BRPUHGRXZINXEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.47, ALogP 2.68, HBA 8, HBD 3, PSA 122.89, QED 0.63
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)ccc2nc1N
InChIKey: CSGBHAZUAYOHGC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCNCc3cccc(Nc4nnc(-c5cccc(-c6ccccc6)c5C)o4)c3)c2)o1
InChIKey: BOCVYAHAXUSILU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 827, ALogP 10.14, HBA 12, HBD 4, PSA 144.42, QED 0.05
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): COCCOCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: WPKKVWJVWINQPT-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 720.9, ALogP 7.71, HBA 10, HBD 0, PSA 131.5, QED 0.1
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2F)s1)C(=O)O
InChIKey: KPQHKRWXUOTZSZ-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.23, ALogP 2.46, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CO[C@H]1CC=C2CCN3CCc4ccc(O)cc4[C@]23C1
InChIKey: HJMBLPWMTXSDPK-RDJZCZTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: CZFSLQHVARJTKP-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells incubated for 24 hrs by FLIPR potassium assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.4, ALogP 3.24, HBA 5, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OKWZNSZWZHLWQQ-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 743.98, ALogP 8.57, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])C([2H])([S+]([O-])c1c(F)cccc1Nc1nc(Nc2cc(NC(=O)C=C)c(N(C)CCN(C)C)cc2OC)ncc1Cl)C([2H])([2H])[2H]
InChIKey: SAZIBXZQJWIOKY-JGLGIRSKSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK (unknown origin) phosphorylation by ELISA
Measurement: IC50 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 604.15, ALogP 5.4, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: KTOXFAJNNABQTR-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.62, ALogP 4.95, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCNCC4)CC3)nc2n1C1CCCC1
InChIKey: UJRSCJWIMFZYCH-WGSAOQKQSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.64, ALogP 3.31, HBA 7, HBD 3, PSA 87.11, QED 0.62
Compound (SMILES): O=C(O)[C@H](c1cccc(C2CC2)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XHRMCYZBMRTXMM-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1
InChIKey: PCNTUFYBKGVYCO-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.53, ALogP 2.46, HBA 7, HBD 2, PSA 99.39, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-WPGLZZBSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C1NCCCCN[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: YLHHXTKLLQPHBF-HUUCEWRRSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Binding affinity to CDK7/CyclinH (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 458.49, ALogP 4.09, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)ccc2nc1N
InChIKey: CSGBHAZUAYOHGC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64