lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCC2CC2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: WVZYWBDKHDHQDN-YZYNAAERSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 490.04, ALogP 6.94, HBA 3, HBD 2, PSA 58.56, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: QPUPPGWLERKBTP-GDLPQCCLSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2791.18
Compound (SMILES): COc1cnnc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c1
InChIKey: PJISKPVOIKGQHD-WHCXFUJUSA-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 464.57, ALogP 2.33, HBA 10, HBD 1, PSA 102.99, QED 0.54
Compound (SMILES): CC(C)(C)OC[C@H](NC(=O)c1ccc(-c2ccnc(NC(=O)C(C)(C)C)c2)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HDAPACGJYHFVIH-DEOSSOPVSA-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 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 619.08, ALogP 6.96, HBA 5, HBD 3, PSA 109.42, QED 0.25
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XJYGXVZHLKJDMU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.54, ALogP 2.9, HBA 7, HBD 1, PSA 79.52, QED 0.63
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@H]1NCCC1O)C2.Cl
InChIKey: BQQOXRLYHFQCKL-MRUATQDUSA-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 398.51, ALogP 3.89, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N3CCCC3)n2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: XAKADZHTXYWSEG-TZIWHRDSSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 489.63, ALogP 2.53, HBA 10, HBD 1, PSA 97, QED 0.52
Compound (SMILES): COc1cc(-c2cn(C(C)n3ccc(N4CCC[C@@H](NCC5CCC5)C4)cc3=O)nn2)c2cn[nH]c2c1
InChIKey: XPRITDTZNCQPNE-ROPPNANJSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.62, ALogP 3.42, HBA 9, HBD 2, PSA 105.89, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(Cl)cc2)cc1[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C
InChIKey: YPZGIECBZQMWSI-LOAGWBBBSA-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/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 489.1, ALogP 7.13, HBA 2, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](N(C)CC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: WTSRJPFOHXXLJD-HXUWFJFHSA-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 487.61, ALogP 3.37, HBA 9, HBD 1, PSA 100.88, QED 0.4
Compound (SMILES): CC(C)Oc1c(-c2cn[nH]c2)ncn2nc(NC3CCOCC3)nc12
InChIKey: ADDHFEINRYJUPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 343.39, ALogP 1.89, HBA 8, HBD 2, PSA 102.25, QED 0.73
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TZKIBNSLSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): Cc1c(-c2ccc3c(c2)CNC3)cccc1-c1ccc2c(c1)OCCO2.Cl
InChIKey: QCMXCRCLZLSSKE-UHFFFAOYSA-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 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 343.43, ALogP 4.7, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(-c2cccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)c2)cn1
InChIKey: FMDOLCJSQIJEAU-HSZRJFAPSA-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 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 546.98, ALogP 6.16, HBA 4, HBD 3, PSA 100.19, QED 0.34
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): Cc1cc(N2CC3COCC3C2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: FTPDRFLYWSIOPL-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 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 413.49, ALogP 3.33, HBA 5, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: MZQCLGFIRPFSPG-QBGQUKIHSA-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 515.6, ALogP 4.37, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: CORSDGPCOHNHIF-XQQPTAJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 604.76, ALogP 5.11, HBA 7, HBD 3, PSA 116.63, QED 0.29
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2ccccc2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: NGSNANJCICLMRK-GJDOKZOISA-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 526.08, ALogP 7.73, HBA 3, HBD 2, PSA 58.56, QED 0.22
Compound (SMILES): c1ccc2c(c1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIKey: INAXVFBXDYWQFN-OWCLPIDISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at 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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 227.35, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1=CCC2CC1C(c1ccc(Br)cc1)NC2(C)C
InChIKey: UQLNMORRHILXKU-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 320.27, ALogP 4.84, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1cccc2c1OCC2
InChIKey: VWHVEGPIWFRGEW-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.55, ALogP 4.13, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): CC(n1cc(-c2cncc(C#N)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CCC3)C2)cc1=O
InChIKey: ZLMSEOBNMQYBBF-LMNIDFBRSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.57, ALogP 2.8, HBA 9, HBD 1, PSA 104.66, QED 0.58
Compound (SMILES): CN(C)C(=S)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: UEDHVJCIRSVTTB-SHTZXODSSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 386.57, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.78
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)O
InChIKey: PPCMSKBWRQZIMZ-YADHBBJMSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.49, ALogP 4.17, HBA 5, HBD 2, PSA 80.68, QED 0.54
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(N)cc13
InChIKey: CYPHSPITDGFDMD-PVAVHDDUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at 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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 256.39, ALogP 2.96, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: BXKINJUUNPGBME-AOHZBQACSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.52, ALogP 3.87, HBA 5, HBD 3, PSA 91.68, QED 0.48
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ncn2nc(NC3CCOCC3)nc12)C(F)F
InChIKey: MJVIMXHCISLZTM-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 379.37, ALogP 2.14, HBA 8, HBD 2, PSA 102.25, QED 0.68
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)C(=O)NC2=O
InChIKey: FNXDLIIXBWJABO-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Cl.O=C([C@@H]1CCCCN1)N1Cc2ccc(-c3cccc(-c4ccccc4)c3Cl)cc2C1
InChIKey: BVOKSZNGZSGDLA-JIDHJSLPSA-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 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 416.95, ALogP 5.66, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): Cl.N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCCN1)C2
InChIKey: VUWIKQVQWVNWMD-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 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.52, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): CC1(c2ccc(F)c(Cl)c2F)CN(c2ccc(CO)cn2)C(=O)c2cnc(NC3CN(C(=O)N4C[C@@H]5C[C@H]4CO5)C3)c(F)c21
InChIKey: WNTHQAGZMMWMHV-MZRUWNRUSA-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 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 629.04, ALogP 3.7, HBA 7, HBD 2, PSA 111.13, QED 0.41
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)NO)s1
InChIKey: PUKWMAMGLOLTAK-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 5.53, HBA 6, HBD 3, PSA 83.48, QED 0.26
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(C4CCCC(NCC5CCC5)C4)nn3)nn2)c1
InChIKey: XJDZBKVNBZTTQA-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 433.56, ALogP 3.6, HBA 8, HBD 1, PSA 90.64, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIKey: CICRCXIFCWESGJ-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.53, ALogP 2.82, HBA 6, HBD 3, PSA 113.08, QED 0.57
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: ZAQAOLAMDRZDEG-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C
InChIKey: FEBSWJCBZPQTLD-YIPNQBBMSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 536.12, ALogP 4.42, HBA 5, HBD 3, PSA 88.05, QED 0.36
Compound (SMILES): Cc1cc(N2C[C@H]3C[C@@H]2CO3)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: HSJCMJNYLVLHPV-HZPDHXFCSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 439.41, ALogP 3.38, HBA 5, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CN(C)CC1(COc2nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)nc(N3CCC[C@@](C)(O)C3)n2)CC1(F)F
InChIKey: GBDKDUSAIQEHRS-XQZUBTRRSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 560.68, ALogP 2.41, HBA 11, HBD 2, PSA 127.66, QED 0.52
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-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 = 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): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc2cc(C(=O)Nc3ccccc3N)ccc2c1
InChIKey: SBFFIPXGCPPYJM-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 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 564.69, ALogP 8.33, HBA 5, HBD 3, PSA 89.27, QED 0.16
Compound (SMILES): C=CC(=O)N(c1cc(OC)c(Cl)cc1Cl)c1c(C#N)cnc2cc(OCCCN3CCCCC3)c(OC)cc12
InChIKey: FHPGLIOLMXMVMS-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 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 569.49, ALogP 6.54, HBA 7, HBD 0, PSA 87.92, QED 0.2
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CNC(C)(C)C(=O)O)cc1Cl
InChIKey: ZFEYTBYBRIZPJN-IHLOFXLRSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 565.11, ALogP 7.99, HBA 4, HBD 2, PSA 82.35, QED 0.2
Compound (SMILES): COCCN(C)c1nc(NC2CC3(CCC3)C2)cc(C(=O)NC[C@@H](O)[C@H]2Cc3ccc(OCc4ocnc4C)cc3CN2)n1
InChIKey: JGBUAUXUJJUJJM-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 605.74, ALogP 2.98, HBA 11, HBD 4, PSA 146.9, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNCCC(=O)O
InChIKey: SZDRCYOFTUMVGH-PKTZIBPZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 416.52, ALogP 4.9, HBA 4, HBD 2, PSA 71.45, QED 0.49
Compound (SMILES): C=CC(=O)N1Cc2ccnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: JLJZTMHMMKACMU-CYBMUJFWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 219.3 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.87, ALogP 2.25, HBA 7, HBD 1, PSA 83.48, QED 0.77
Compound (SMILES): CC1=CCC2CC1C(c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): C=CC(=O)N(c1cc(OC)ccc1Cl)c1c(C#N)cnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIKey: DFCZVBFYNBYEJE-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 550.06, ALogP 4.64, HBA 8, HBD 0, PSA 91.16, QED 0.27
Compound (SMILES): CN1CCCC(N2CC(Nc3ncc4c(c3F)[C@@](C)(c3cccc(Cl)c3F)CN(c3nn(C)cc3F)C4=O)C2)C1=O
InChIKey: PWYGNKGKIJWXPJ-VLEDXSGQSA-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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.03, ALogP 3.57, HBA 7, HBD 1, PSA 86.6, QED 0.49
Compound (SMILES): C[C@@H](Oc1c(-c2cn[nH]c2)ncn2nc(NC3CCOCC3)nc12)C(F)(F)F
InChIKey: DJNIIRXASVDECC-SECBINFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged wild-type full-length human CDK2 (1 to 298 residues)/FLAG-tagged human Cyclin E1 (1 to 410 residues) extracted from baculovirus infected Sf21 cells using ULight-labeled eIF4E-binding protein-1 as substrate incubated for 60 mins in the presence of ATP by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 397.36, ALogP 2.43, HBA 8, HBD 2, PSA 102.25, QED 0.68
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c1
InChIKey: CGACNZIHYVYZMT-SANMLTNESA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 619.08, ALogP 6.46, HBA 5, HBD 2, PSA 100.63, QED 0.27
Compound (SMILES): Cc1ccc(CNC(=O)c2cnc(OCS(=O)(=O)c3ccc(F)c(Cl)c3)c(C)n2)cn1
InChIKey: DMVGETQJHCVGGG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.91, ALogP 3.02, HBA 7, HBD 1, PSA 111.14, QED 0.53
Compound (SMILES): Cl.O=C1c2cc(ccc2O)S(=O)(=O)/N=C2\Sc3c(Cl)ccc(O)c3N2CCCCCN1[C@H]1CC[C@]2(CCCN2)CC1
InChIKey: NRKLJMRTXJYZRJ-ZELBGPTFSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 605.18, ALogP 5.1, HBA 8, HBD 3, PSA 122.54, QED 0.41
Compound (SMILES): Nc1ccc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cc3)Cc3ccccc3F)ccc2n1
InChIKey: IVICSLYXBJBGJK-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 followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 453.44, ALogP 5.82, HBA 3, HBD 1, PSA 59.22, QED 0.39
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XJYGXVZHLKJDMU-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.54, ALogP 2.9, HBA 7, HBD 1, PSA 79.52, QED 0.63
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TZKIBNSLSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1C[C@H]2C[C@@H]1CN2C
InChIKey: CORSDGPCOHNHIF-XQQPTAJKSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 604.76, ALogP 5.11, HBA 7, HBD 3, PSA 116.63, QED 0.29
Compound (SMILES): CN(C)C(=S)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: UEDHVJCIRSVTTB-SHTZXODSSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 386.57, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.78
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to Integrin alphaVbeta1 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccncc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: ZAQAOLAMDRZDEG-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): COCCN(C)c1nc(NC2CC3(CCC3)C2)cc(C(=O)NC[C@@H](O)[C@H]2Cc3ccc(OCc4ocnc4C)cc3CN2)n1
InChIKey: JGBUAUXUJJUJJM-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.74, ALogP 2.98, HBA 11, HBD 4, PSA 146.9, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): C=CC(=O)N1Cc2ccnc(N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)c2C1
InChIKey: JLJZTMHMMKACMU-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 400.87, ALogP 2.25, HBA 7, HBD 1, PSA 83.48, QED 0.77
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=C(NC1CC(c2ccccc2)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: DKUREEWHAQZNFI-TZKIBNSLSA-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 in presence of 50% human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.54, ALogP 3.75, HBA 4, HBD 2, PSA 91.4, QED 0.53
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CN(C)C(=S)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C1CCCC1
InChIKey: UEDHVJCIRSVTTB-SHTZXODSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/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 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.57, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.78
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: XZXVXFMVRHAVKZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 731.74, ALogP 1.5, HBA 11, HBD 6, PSA 213.37, QED 0.07
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity to Integrin alphaVbeta3 (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2C 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): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: VOBFDSPBCKLUGR-DUAPLDJVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 885.06, ALogP 3.08, HBA 12, HBD 7, PSA 229.42, QED 0.05
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2D 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): COCCN(C)c1nc(NC2CC3(CCC3)C2)cc(C(=O)NC[C@@H](O)[C@H]2Cc3ccc(OCc4ocnc4C)cc3CN2)n1
InChIKey: JGBUAUXUJJUJJM-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.74, ALogP 2.98, HBA 11, HBD 4, PSA 146.9, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P63080
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of N-terminal GST-fused human EML4-ALK (1 to 1059 residues) extracted from baculovirus expression system using Srctide as substrate incubated for 1 to 5 hrs in presence of ATP/Mg by Mobility shift assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-fused human NPM1-ALK (1 to 680 residues) extracted from baculovirus expression system using Srctide as substrate incubated for 1 to 5 hrs in presence of ATP/Mg by Mobility shift assay
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): CC1(c2ccc(F)c(Cl)c2F)CN(c2ccc(CO)cn2)C(=O)c2cnc(NC3CN(C(=O)N4C[C@@H]5C[C@H]4CO5)C3)c(F)c21
InChIKey: WNTHQAGZMMWMHV-MZRUWNRUSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
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 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 629.04, ALogP 3.7, HBA 7, HBD 2, PSA 111.13, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CN1CCCC(N2CC(Nc3ncc4c(c3F)[C@@](C)(c3cccc(Cl)c3F)CN(c3nn(C)cc3F)C4=O)C2)C1=O
InChIKey: PWYGNKGKIJWXPJ-VLEDXSGQSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
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 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.03, ALogP 3.57, HBA 7, HBD 1, PSA 86.6, QED 0.49
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78