lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)N[C@H]3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1
InChIKey: MSMMOWGLNAZZPB-IBGZPJMESA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 506.58, ALogP 3.08, HBA 7, HBD 3, PSA 88.66, QED 0.53
Compound (SMILES): C#CCOC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: ACYKBAYFNYDVSD-ZRBLBEILSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 601.68, ALogP 1.2, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccncc1)C2
InChIKey: JUOPWFXJYIEMKC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.6, ALogP 2.49, HBA 6, HBD 2, PSA 85.77, QED 0.57
Compound (SMILES): CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nccn2c1
InChIKey: RSEWLPAMDKZWLB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.54, ALogP 3.79, HBA 5, HBD 3, PSA 87.53, QED 0.36
Compound (SMILES): CS(=O)(=O)N/N=C(\c1ccccc1)c1ccc(O)cc1
InChIKey: DJEHFYOYEBMVDS-CCEZHUSRSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03283
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 290.34, ALogP 1.69, HBA 4, HBD 2, PSA 78.76, QED 0.66
Compound (SMILES): CCNC(=O)Nc1cc(-n2cncn2)c(C(=O)Nc2cccnc2)cn1
InChIKey: WMNWUDVVQXRJTE-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 352.36, ALogP 1.45, HBA 7, HBD 3, PSA 126.72, QED 0.64
Compound (SMILES): Cc1c(NC(=O)c2cc(CN[C@H]3CC[C@H](O)CC3)cn3cnnc23)cccc1-c1ccccc1
InChIKey: GDBLUSGIMVGCSA-HZCBDIJESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 968.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.56, ALogP 4.35, HBA 6, HBD 3, PSA 91.55, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 3819.28
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)CCN(C(=O)c1ccc(Br)cc1)C2
InChIKey: VFSOQQVDAIJQES-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 548.48, ALogP 3.8, HBA 4, HBD 2, PSA 72.88, QED 0.49
Compound (SMILES): CN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: BBAPBCFCILVQKM-RJGXRXQPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by ELISA
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 647.69, ALogP -0.86, HBA 7, HBD 9, PSA 265.69, QED 0.07
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccnc3)CC2)n1
InChIKey: ZMYJVHQJGFULQH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 587.61, ALogP 1.9, HBA 12, HBD 0, PSA 131.7, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cccc(NC(=O)CCCCCCCN=C=S)c3)nc2n1C1CCCC1
InChIKey: YFJULKCXZDASLJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.73, ALogP 6.37, HBA 8, HBD 2, PSA 104.51, QED 0.15
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5c4CCCC5)n3)nc2)CC1
InChIKey: YJBGQSYONUDUCN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.49, ALogP 2.71, HBA 8, HBD 1, PSA 75, QED 0.71
Compound (SMILES): CCC(Nc1ncnc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccc(OC(F)(F)F)cc1
InChIKey: ALWKTQHGRYMMJC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of His-tagged recombinant human PI3K p110delta/p85alpha using lipid substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.49, ALogP 4.38, HBA 8, HBD 2, PSA 125.46, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1O
InChIKey: OVTMDKYPGLBLQS-IECBHUPTSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 521.6, ALogP 2.48, HBA 9, HBD 3, PSA 149.43, QED 0.28
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: XOZWEEAQPQTRLJ-YESPRMHPSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 315.4, ALogP 2.35, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O
InChIKey: YUDOSHUOJAVSQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.31, ALogP 1.48, HBA 5, HBD 3, PSA 104.99, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CNCCO
InChIKey: JIWMSDANMZCAFN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: URBQPYJSCUJCIT-FLRIJTGUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3662.16
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F
InChIKey: CPYTVBALBFSXSH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human STIM1/Orai1 expressed in HEK293 cells assessed as reduction in Orai1 current by electrophysiological method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.3, ALogP 4.19, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
InChIKey: IOWUDQQXLNKTFE-QRPNPIFTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 369.37, ALogP 3.21, HBA 5, HBD 3, PSA 86.46, QED 0.65
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: BZIIEMYKPCRCAT-KKFDQILXSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 706.8, ALogP -3.16, HBA 9, HBD 9, PSA 285.32, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)c2ccc(cc2)-c2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: BBAPBCFCILVQKM-RJGXRXQPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 647.69, ALogP -0.86, HBA 7, HBD 9, PSA 265.69, QED 0.07
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccnc3)CC2)n1
InChIKey: ZMYJVHQJGFULQH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 587.61, ALogP 1.9, HBA 12, HBD 0, PSA 131.7, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccc2)cc1Nc1ccccc1C(N)=O
InChIKey: VDIHJVWGVICRIL-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.4, ALogP 3.03, HBA 5, HBD 4, PSA 109.14, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5c4CCCC5)n3)nc2)CC1
InChIKey: YJBGQSYONUDUCN-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.49, ALogP 2.71, HBA 8, HBD 1, PSA 75, QED 0.71
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1O
InChIKey: OVTMDKYPGLBLQS-IECBHUPTSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 521.6, ALogP 2.48, HBA 9, HBD 3, PSA 149.43, QED 0.28
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3NCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: XOZWEEAQPQTRLJ-YESPRMHPSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.4, ALogP 2.35, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O
InChIKey: YUDOSHUOJAVSQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 1.48, HBA 5, HBD 3, PSA 104.99, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)ncc1CNCCO
InChIKey: JIWMSDANMZCAFN-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/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 375.47, ALogP 3.7, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F
InChIKey: CPYTVBALBFSXSH-UHFFFAOYSA-N
Target: Stromal interaction molecule 1/Protein orai-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human STIM1/Orai3 expressed in HEK293 cells assessed as reduction in Orai3 current by electrophysiological method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.3, ALogP 4.19, HBA 4, HBD 2, PSA 67.15, QED 0.65
Compound (SMILES): Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
InChIKey: IOWUDQQXLNKTFE-QRPNPIFTSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 369.37, ALogP 3.21, HBA 5, HBD 3, PSA 86.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.173 nM (pChEMBL 9.760000228881836)
Descriptors: MW 3819.28
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccnc3)CC2)n1
InChIKey: ZMYJVHQJGFULQH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110alpha/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 587.61, ALogP 1.9, HBA 12, HBD 0, PSA 131.7, QED 0.31
Compound (SMILES): CNC(=O)c1cnc(Nc2ccccc2)cc1Nc1ccccc1C(N)=O
InChIKey: VDIHJVWGVICRIL-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 361.4, ALogP 3.03, HBA 5, HBD 4, PSA 109.14, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn5c4CCCC5)n3)nc2)CC1
InChIKey: YJBGQSYONUDUCN-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.49, ALogP 2.71, HBA 8, HBD 1, PSA 75, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: URBQPYJSCUJCIT-FLRIJTGUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.356 nM (pChEMBL 9.449999809265137)
Descriptors: MW 3662.16
Compound (SMILES): Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
InChIKey: IOWUDQQXLNKTFE-QRPNPIFTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate in presence of 50 uM ATP by HTRF transcreener ADP assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.37, ALogP 3.21, HBA 5, HBD 3, PSA 86.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.216 nM (pChEMBL 9.670000076293945)
Descriptors: MW 3819.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: URBQPYJSCUJCIT-FLRIJTGUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.812 nM (pChEMBL 9.09000015258789)
Descriptors: MW 3662.16
Compound (SMILES): Cl.O=c1[nH]c([C@@H]2CCCCN2)nc2cc(-c3c[nH]nc3C(F)(F)F)sc12
InChIKey: IOWUDQQXLNKTFE-QRPNPIFTSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 60 mins prior to 50 uM ATP addition by HTRF transcreener ADP assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 369.37, ALogP 3.21, HBA 5, HBD 3, PSA 86.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ73
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 3819.28
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QVPADJHAJFSFLS-CJRHXHJGSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.116 nM (pChEMBL 9.9399995803833)
Descriptors: MW 3819.28
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full-length recombinant human GST and His-tagged CDK5/P25 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full-length recombinant human GST and His-tagged CDK5/P25 expressed in baculovirus expression system by Z'-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full-length recombinant human His-tagged CDK9/cyclin T1 expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length recombinant human His-tagged PIK3P110D/P85A expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length recombinant human His-tagged PIK3P110D/P85A expressed in baculovirus expression system by Adapta assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCC4)CCC5)n3)cc2F)cn1
InChIKey: CSVBVTZWEAPXRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.54, ALogP 5.6, HBA 7, HBD 1, PSA 60.56, QED 0.44
Compound (SMILES): CS(=O)(=O)N/N=C(\c1ccccc1)c1ccc(O)cc1
InChIKey: DJEHFYOYEBMVDS-CCEZHUSRSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03282
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 290.34, ALogP 1.69, HBA 4, HBD 2, PSA 78.76, QED 0.66
Compound (SMILES): N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O
InChIKey: YUDOSHUOJAVSQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 272.31, ALogP 1.48, HBA 5, HBD 3, PSA 104.99, QED 0.72
Compound (SMILES): N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O
InChIKey: YUDOSHUOJAVSQJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA(A) receptor expressed in human tsA201 cells assessed as inhibition of GABA-induced membrane potential after 16 to 24 hrs by FMP-blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 1.48, HBA 5, HBD 3, PSA 104.99, QED 0.72
Compound (SMILES): Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
InChIKey: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 421.53, ALogP 2.86, HBA 8, HBD 2, PSA 103.13, QED 0.53
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
InChIKey: QNABDSWBQJKBHK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of full-length recombinant human GST and His-tagged AMPK alpha1/beta1/gamma1 expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.59, ALogP 5.28, HBA 7, HBD 1, PSA 71.76, QED 0.34
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCC4)CCC5)n3)cc2F)cn1
InChIKey: CSVBVTZWEAPXRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.54, ALogP 5.6, HBA 7, HBD 1, PSA 60.56, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCC4)CCC5)n3)cc2F)cn1
InChIKey: CSVBVTZWEAPXRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.54, ALogP 5.6, HBA 7, HBD 1, PSA 60.56, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4C4CCC4)CCC5)n3)cc2F)cn1
InChIKey: CSVBVTZWEAPXRE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.54, ALogP 5.6, HBA 7, HBD 1, PSA 60.56, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZESGSNGJBOXCCP-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.86, ALogP 1.25, HBA 6, HBD 5, PSA 110.38, QED 0.52
Compound (SMILES): CN1CCN(Cc2ccccc2Nc2cc(C(=O)NCCN3CCCCC3)cc(C(=O)NCCN3CCCCC3)c2)CC1
InChIKey: KIFRUKXULVGDAJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.83, ALogP 3.61, HBA 7, HBD 3, PSA 83.19, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3cnccn3)ns2)n1
InChIKey: RWYBWOQOJKMXBT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 389.45, ALogP 3.01, HBA 9, HBD 2, PSA 109.57, QED 0.48
Compound (SMILES): COc1cccc(CC(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1
InChIKey: QYMNJYUULKXPDO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 406.49, ALogP 6.18, HBA 2, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC)c3ccccc3n2)CC1
InChIKey: AIXKVYMCIOALBB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): Clc1n[nH]c2cccc(Br)c12
InChIKey: VEZIBLSUFZJVBD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay
Measurement: IC50 = 163600 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 231.48, ALogP 2.98, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCCO1
InChIKey: LOBCJUCVSNWELD-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.56, ALogP 5, HBA 5, HBD 1, PSA 70.14, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2)s1
InChIKey: YHALKZRGYMJABM-DQPCJIFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 358.46, ALogP 4.26, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: LJRZFKMJTJVLFB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 450.74, ALogP 6.14, HBA 2, HBD 1, PSA 42.23, QED 0.52
Compound (SMILES): Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CC(O)OC[C@@H]4O)c4ncccc43)cc2)n1
InChIKey: BKKAXYGBHIUTBW-QUCQDJGISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as increase in ACh-induced intracellular calcium level preincubated for 10 mins followed by ACh addition measured every 2 secs for 80 secs by Fluo-4 dye-based FLIPR assay
Measurement: EC50 > 207 nM (pChEMBL 6.684000015258789)
Descriptors: MW 447.5, ALogP 1.68, HBA 8, HBD 3, PSA 114.43, QED 0.43
Compound (SMILES): O=C(NOCCCO)c1cc2ccoc2c(F)c1Nc1ccc(I)cc1F
InChIKey: BFADKJNVCXFXCM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 488.23, ALogP 4.1, HBA 5, HBD 3, PSA 83.73, QED 0.27
Compound (SMILES): O=C(NOC[C@H](O)CO)c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2
InChIKey: RKPWJQOZGFKGHI-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.24, ALogP 2.26, HBA 6, HBD 4, PSA 100.05, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3ccccc3C)c3c(N)ncnc32)C1
InChIKey: ZGFAUPVMCCLTCL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 49.23 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.49, ALogP 2.5, HBA 7, HBD 1, PSA 99.16, QED 0.52
Compound (SMILES): CCOc1nc2ccc(Oc3ccc(/C=C/[C@H](C)NC(C)=O)cn3)c(Cl)c2s1
InChIKey: CYSWUSAYJNCAKA-FYJFLYSWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.92, ALogP 5.07, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): Fc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1
InChIKey: SZDKKJMYHQXBFO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 34.52 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.38, ALogP 3.96, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(NC(=O)c2ccccn2)c1
InChIKey: JWPMVZKPUUKMSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 357.37, ALogP 3.46, HBA 4, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): O=C(O)c1nc(-c2cccc(Cl)c2)nc(O)c1O
InChIKey: BSPYKSFHSYGOEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 polymerase using PPT57 DNA/Cy5-labeled PPT24 as template/primer preincubated for 10 mins followed by dNTP addition measured after 5 mins by bromophenol blue staining based phosphor imaging analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.64, ALogP 1.91, HBA 5, HBD 3, PSA 103.54, QED 0.77
Compound (SMILES): Fc1ccccc1CN1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: NCPORKWSLBNDIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.44, ALogP 6.25, HBA 6, HBD 0, PSA 50.08, QED 0.27
Compound (SMILES): Oc1n[nH]c2ccc(F)cc12
InChIKey: IHVNEPLDGLYBCE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Binding affinity to pig kidney DAAO by ITC method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 152.13, ALogP 1.41, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): CC(C)(C)COC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2
InChIKey: ZDXCIHITIBGMPF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.62, ALogP 5.06, HBA 5, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: LBBNRZJVRPPBLT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.42, ALogP 1.87, HBA 4, HBD 1, PSA 78.95, QED 0.89
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3coc(CN4CCN(Cc5cccnc5)CC4)n3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: BNAYKDZWTZCACN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 632.71, ALogP 2.36, HBA 13, HBD 2, PSA 173.5, QED 0.23
Compound (SMILES): Clc1ccc(CN2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HDUHWTHGPUFCCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 549.89, ALogP 6.76, HBA 6, HBD 0, PSA 50.08, QED 0.24
Compound (SMILES): CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: BNXBMCBZZQACKF-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.47, ALogP 1.45, HBA 5, HBD 4, PSA 90.15, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCNC(=O)CCCCCCCCCCC
InChIKey: IAWCYKBTFDWJPG-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1286.82
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)nc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZMGBPMZZZVCIRT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.37, ALogP 5.67, HBA 5, HBD 1, PSA 65.21, QED 0.41
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccccc2F)C1
InChIKey: DCFAHYJPPQXXLS-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.43, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.75
Compound (SMILES): O=c1ccccn1Cc1ccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)cc1
InChIKey: ITVSVJWCRWWXII-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 93.46 nM (pChEMBL 7.03000020980835)
Descriptors: MW 477.5, ALogP 4.03, HBA 8, HBD 0, PSA 83.42, QED 0.36