lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: XJYHNBLHADKOIG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.59, ALogP 4.49, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(F)c(OCc2cccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: NAZODSVPWBIMDO-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 578, ALogP 5.38, HBA 8, HBD 3, PSA 126.94, QED 0.18
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(F)cn12)c1ccc(Cl)cc1
InChIKey: PHOMGUPCZOHLHQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.82, ALogP 5.11, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccnc3)c(CN[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: REOOAQAZHVVYLS-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 543.58, ALogP 4.66, HBA 8, HBD 3, PSA 144.05, QED 0.16
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCC(F)(F)CN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccc3cn[nH]c3c2)cc1Cl)C(=O)O
InChIKey: GIDHIFMQTJQAIT-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 687.49, ALogP 3.27, HBA 8, HBD 7, PSA 189.7, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: LWGSLBQDPISOIG-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.98, ALogP 5.66, HBA 4, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): O=C(NCc1ccc2cc(CN[C@@H]3CCC[C@@H]3O)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: NRUGUPGPYWVIIE-NQIIRXRSSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.5, ALogP 2.11, HBA 6, HBD 4, PSA 111.52, QED 0.37
Compound (SMILES): Cc1c(COc2ccc(CNCCO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: HRKIBUAWBISQIO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 392.46, ALogP 4.23, HBA 5, HBD 2, PSA 84.63, QED 0.32
Compound (SMILES): OC1CCN(Cc2ccc3onc(Nc4cccc(-c5ccc6c(c5)OCCO6)c4Cl)c3c2)C1
InChIKey: YYOVKSJDZLWFCM-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 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1280.8 nM (pChEMBL 5.889999866485596)
Descriptors: MW 477.95, ALogP 5.23, HBA 7, HBD 2, PSA 79.99, QED 0.41
Compound (SMILES): Fc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1c[nH]c2ncccc12
InChIKey: IUNFVCUQVDDZRS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.43, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.49
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
InChIKey: QHTJZFWEQYRYQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 413.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.29, ALogP 2.53, HBA 6, HBD 2, PSA 95.64, QED 0.76
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: HHLAYLWQMJEBRI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.62, ALogP 5.04, HBA 8, HBD 3, PSA 137.88, QED 0.15
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CN2CC[C@H](C(=O)O)C2)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: DWUPDCMHWTZHAJ-SFHVURJKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 172.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.91, ALogP 4.56, HBA 4, HBD 2, PSA 82.53, QED 0.59
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC(O)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WYXXBCJCGIHNFR-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.44, ALogP 1.28, HBA 6, HBD 3, PSA 102.73, QED 0.47
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCCC3CO)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: FXNNSNRGNUOUKG-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.5, ALogP 2.06, HBA 6, HBD 3, PSA 102.73, QED 0.43
Compound (SMILES): Cl.OC1CCC(NCc2cc(Cl)c(OCc3cccc(-c4ccccc4)c3Br)cc2OCc2ccc3nonc3c2)CC1
InChIKey: NLRBJRMQHYWLTE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 57.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 648.98, ALogP 7.86, HBA 7, HBD 2, PSA 89.64, QED 0.16
Compound (SMILES): CC#CCCNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: GHPDGAWBKYHSSO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 413.48, ALogP 2.61, HBA 5, HBD 3, PSA 91.29, QED 0.32
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)cc1OC
InChIKey: QFGKFHMHWHFFOD-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/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.97, ALogP 3.9, HBA 6, HBD 3, PSA 101.58, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: LWGSLBQDPISOIG-INIZCTEOSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 59870 nM (pChEMBL 4.21999979019165)
Descriptors: MW 546.98, ALogP 5.66, HBA 4, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HWCALPUXMJFFAV-PRJNJZJZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2325.64
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length N-terminal GST fused human CDK9(1 to 372 residues)/ His- tagged CyclinT1 (1 to 726 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(F)cn12)c1ccc(Cl)cc1
InChIKey: PHOMGUPCZOHLHQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of human recombinant alpha4beta1delta GABAA receptor expressed in delta-HEK cells assessed as potentiation of GABA-induced response in presence of GABA EC20 by FMP assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.82, ALogP 5.11, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cc1C#N
InChIKey: QRPJDQZOXSLSEK-AREMUKBSSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 463.56, ALogP 4.72, HBA 7, HBD 2, PSA 94.3, QED 0.55
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIKey: NEGIWTYBODMDQN-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccncc6)nccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FTQHZKHCMDXEHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.53, ALogP 5.22, HBA 6, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cnc2c(c1)COC2=O
InChIKey: AHRABXIYMZUPBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in HEK293 cells using DHT as substrate preincubated for 30 mins followed by substrate addition measured after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 2292 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.41, ALogP 3.56, HBA 6, HBD 0, PSA 86.53, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
InChIKey: WNYKWLHAUJLEGX-PEVIPMCXSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 485.57, ALogP -0.41, HBA 11, HBD 5, PSA 160.44, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1C
InChIKey: IYJULXBZNSIWSN-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: LUPOAJYFMCPOHX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.85, ALogP 4.83, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): COc1ccc(CCN(C)c2nc(C(=O)NCC3CC3)cc(N3CCOCC3)n2)cc1
InChIKey: ZUQREPOBTNYUOZ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.53, ALogP 2.14, HBA 7, HBD 1, PSA 79.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2)c(C)c1
InChIKey: FSHWCROCQKCHCS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.4, ALogP 3.86, HBA 4, HBD 2, PSA 96.61, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)c(OC)c(OC)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: PNRMKQIKSJVXAG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 556.55, ALogP 3.97, HBA 10, HBD 3, PSA 171.12, QED 0.19
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIKey: PEPCBBNDCGMOQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 1713 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.29, ALogP 3.31, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3ccnn3C)ccnc2[nH]1
InChIKey: HZOOEMDJXGKULR-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 1.8, HBA 5, HBD 2, PSA 95.91, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: WKQCEVWNFPAZCP-YBUQGGCGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1653.87
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: CPLWQMIMLIPHCZ-HEVIKAOCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4134 nM (pChEMBL 5.380000114440918)
Descriptors: MW 747.34, ALogP 5.21, HBA 6, HBD 5, PSA 157.97, QED 0.14
Compound (SMILES): CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(OC)ccc5c4[C@]12CCN(C)[C@@H]3C5
InChIKey: LOOHQOHHYOAWOS-ZANKGHLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.326 nM (pChEMBL 9.489999771118164)
Descriptors: MW 425.57, ALogP 3.47, HBA 5, HBD 1, PSA 51.16, QED 0.73
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(OC)ccc4n3)C2)cc1
InChIKey: PWIPCKSOLCEBRW-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCN(C(=O)c2ccccc2)C(C)C)CC1
InChIKey: BABHTWLYCQUAQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: IC50 = 823.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 395.55, ALogP 3.76, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3ccccc3)c(=O)n12
InChIKey: DHRMGXHMRVDXMF-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human 786-O cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 396.45, ALogP 3.69, HBA 7, HBD 2, PSA 109.1, QED 0.54
Compound (SMILES): Nc1nc2nc(C(=O)N[C@H](CCc3ccccc3)C(=O)O)cnc2c(=O)[nH]1
InChIKey: CHPGDIWMRACXGP-SNVBAGLBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.35, ALogP 0.11, HBA 7, HBD 4, PSA 163.95, QED 0.48
Compound (SMILES): Clc1cnc2nc(N3CC4CCCNC4C3)c3nncn3c2c1
InChIKey: GVAOMJUJOPOKOV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.8, ALogP 1.51, HBA 7, HBD 1, PSA 71.24, QED 0.73
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N(C)CCN(C)C)cc3)nc2n(C2CCCC2)c1=O
InChIKey: RKVDTLGPDOTLOS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full-length N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged Cyclin-T1 (1 to 726 residues) expressed in baculovirus expression system using PEP as substrate incubated for 17 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.6, ALogP 4.16, HBA 8, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(I)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: UVASCWSKTISPPD-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) using fluorescein-poly GAT as substrate measured after 1 hr by LANCE ULTRA kinase assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 674.55, ALogP 5.31, HBA 8, HBD 3, PSA 125.29, QED 0.2
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@@]3(CCCN3C(=O)C3CC3)C(=O)N4)ncnc21
InChIKey: BIMJIXDSAJMYAI-MHZLTWQESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 494.56, ALogP 3.46, HBA 8, HBD 1, PSA 118.79, QED 0.46
Compound (SMILES): Cc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: JDOWDLRLLSFBOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 514.61, ALogP 6.74, HBA 6, HBD 1, PSA 76.88, QED 0.28
Compound (SMILES): C[C@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C(N)=O)nc1
InChIKey: QDPRXKUGYBTCJI-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.29, ALogP -0.09, HBA 6, HBD 3, PSA 123.13, QED 0.71
Compound (SMILES): NC(=O)COc1c(C(=O)NCc2cccc(NC(=O)c3ccccc3)c2)sc2ccccc12
InChIKey: LQDLCCSXAVAWNT-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.53, ALogP 3.95, HBA 5, HBD 3, PSA 110.52, QED 0.37
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCC2=CC[C@@H]3C(C(=O)Nc4ccc(Oc5ccccc5)cc4)=CO[C@@H](OCc4ccccc4)[C@H]23)cc1
InChIKey: PKENNNNJMFZMIE-CYIHDNQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 679.79, ALogP 7.85, HBA 8, HBD 1, PSA 109.39, QED 0.11
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCCCC3)cc2)coc2cc(OCCCCN3CCCCC3)cc(O)c12
InChIKey: VIOPWDAUYNQNRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 548.72, ALogP 6.46, HBA 7, HBD 1, PSA 75.38, QED 0.25
Compound (SMILES): CO[C@@H]1CCCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C1
InChIKey: SLFINIKCNCEIJB-QGZVFWFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.53, ALogP 3.66, HBA 7, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2
InChIKey: QGQPJWMMJWVWFR-XMTLNCGUSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Inhibition of recombinant rat SK2 expressed in HEK293 cells assessed as decrease in intracellular calcium level at membrane potential -120 mV for 50 ms followed by 400 ms voltage ramp to 60 mV by whole cell patch clamp method
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 3458.18
Compound (SMILES): O=C1c2cc(F)ccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
InChIKey: KGLAAILBKHAJFQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.69, ALogP 2.97, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CN2CCOCC2)no1
InChIKey: PVXWJHYFCIBBMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK (unknown origin) relative to control
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 267.33, ALogP 1.24, HBA 5, HBD 1, PSA 67.6, QED 0.89
Compound (SMILES): Nc1nc(CCc2ccccc2)c2nn[nH]c2n1
InChIKey: KRJIYSABUXQBDH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 240.27, ALogP 1.12, HBA 5, HBD 2, PSA 93.37, QED 0.72
Compound (SMILES): [N-]=[N+]=NCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: MWQKBDNGRPIODZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in baculovirus infected insect cells using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition and measured after 15 mins by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 3.12, HBA 6, HBD 1, PSA 141.54, QED 0.19
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
InChIKey: IRHLQGNGQCQOJO-SLFBTFMYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells incubated for 14 to 16 hrs under irradiation by hybrid Gal4 reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 6.44, HBA 5, HBD 2, PSA 91.12, QED 0.23
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3cc(OP(=O)(OCC)OCC)ccc3C)cc2)nn1
InChIKey: VTIZPVBKWQTVIZ-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 501.52, ALogP 6.12, HBA 8, HBD 2, PSA 116.6, QED 0.29
Compound (SMILES): CCCCNc1nc2cccc(C(=O)OC)c2[nH]1
InChIKey: CKYIXBVNYPKOLW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 247.3, ALogP 2.56, HBA 4, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): COc1ccc(CCC[C@H](NC(=O)CN2CCOCC2)C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O)N[C@H](Cc2ccc(C)cc2)C(=O)NO)cc1
InChIKey: SGTSRUQZMSISFH-BMPTZRATSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 717.86, ALogP 2.5, HBA 9, HBD 5, PSA 167.56, QED 0.09
Compound (SMILES): CCCCCn1cc(-c2ccccc2CC)nc1N.Cl
InChIKey: IAMLNSQSHPQARD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.38, ALogP 3.88, HBA 3, HBD 1, PSA 43.84, QED 0.8
Compound (SMILES): COc1cc(OC)c2c(N3CCCC3)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: WPNIGHKQZYBZDS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.51, ALogP 3.42, HBA 8, HBD 2, PSA 106.04, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(=O)(=O)C4CC4)CC3=O)cc2n1
InChIKey: MCYYLIQFFBFCAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 581.72, ALogP 2.57, HBA 10, HBD 0, PSA 113.76, QED 0.33
Compound (SMILES): COc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc2scc(-c3ccccc3OC)c2n1
InChIKey: PAQTVICEMANNAC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.6, ALogP 4.6, HBA 8, HBD 3, PSA 97.4, QED 0.35
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(N)=O)ccc2c1
InChIKey: GYLDTBRPZMVWHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.44, ALogP 2.73, HBA 6, HBD 3, PSA 116.39, QED 0.59
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@](C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIKey: RVVNCNQGXBSLJG-CPJLOUKISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding Assay : hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.The assay was conducted as follows with all reagents used at room temperature unless otherwise stated.Reagent Preparations Include:1. Internal IC700 solution used to perfuse the underside of chip (in mM), KF 130, KCl 20, MgCl2 1, EGTA 10 and HEPES 10, (all Sigma-Aldrich; pH 7.2-7.3 using 10 M KOH, 320 mOsm) and supplemented with 25 □M escin.2. External and cell buffer (in mM), NaCl 137, KCl 4, HEPES 10, D-glucose 10, CaCl2 2, MgCl2 1 (pH7.4, NaOH)3. NMDG reference buffer used to establish a stable baseline prior to the addition of test compounds, NaCl 80, KCl 4, CaCl2 2, MgCl2 1, NMDG Cl 60, D-Glucose monohydrate 5, HEPES 10 (pH7.4 NaOH 298 mOsm)4. Seal enhancer used to improve seal quality of cells, NaCl 80, KCl 3, CaCl2 10, HEPES 10, MgCl2 1 (pH7.4 NaOH)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 472.56, ALogP 4.19, HBA 5, HBD 2, PSA 60.08, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccc(O)c(c2)C/C=C/CCCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KZXGMBAENMNLMC-NQBYMUSQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to NTS2 (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 812.07, ALogP 2.95, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(CC3CCCCC3)nc21
InChIKey: YIKISTZUNFFLKN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.94, ALogP 5.01, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): COc1cccc(CN2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)C[C@H]2C)c1
InChIKey: RAFYPGTZSKVSOS-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 393.49, ALogP 3.14, HBA 5, HBD 3, PSA 96.27, QED 0.6
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1cccs1)c(O)c2O
InChIKey: GXNLDZKRUZGDLA-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.42, ALogP 2.74, HBA 7, HBD 3, PSA 120.77, QED 0.45
Compound (SMILES): CN(C[C@@H](O)C(F)(F)F)C(=O)c1ncc(S(=O)(=O)c2ccc(F)cc2)cc1N
InChIKey: KVVJCYSYIBJNIB-CYBMUJFWSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 421.37, ALogP 1.63, HBA 6, HBD 2, PSA 113.59, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LIOQDNOLXCJPGN-WNYVAQIMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Activation of human MrgprX1 expressed in BAM 8-22 activated-rat KNRK cells by fura2-AM dye based calcium imaging assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1492.71
Compound (SMILES): Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)cc(Cl)c3n2C)c1
InChIKey: KZJMKWACDDUDTK-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P41216
Assay: Inhibition of recombinant mouse ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.92, ALogP 5.15, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): CC1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: MMORELYIVNMTSR-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.85, ALogP 3.83, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): Cc1nnc(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)s1
InChIKey: NAOVCAHEQVBBEV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as a ratio of coumarin emission/fluorescein emission.Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 350.41, ALogP 3.05, HBA 7, HBD 1, PSA 85.59, QED 0.61
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(COc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: BZHCLRMZPAKSOA-UGTJMOTHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.49, ALogP 1.53, HBA 11, HBD 5, PSA 181.31, QED 0.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(-c3ccc4ccccc4c3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: SLPDXDVCXNVEEV-YJLRWSCOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as effect on cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1150.36
Compound (SMILES): O=c1cc(CCl)c2cc(O)c(O)cc2o1
InChIKey: MXYJYDJSJKEKSN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 226.62, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)N3CCN(c4nc5ccccc5s4)CC3)cc2)cnn1-c1ccccc1
InChIKey: RQGDZBLFCBVWQE-XIFFEERXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 704.9, ALogP 5.8, HBA 9, HBD 3, PSA 138.48, QED 0.16
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCCC2Cc2ccccc2)n1
InChIKey: HCKTXJOGDLHWCY-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 435.57, ALogP 3.05, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Cl)c1)N1CCC(c2ccccc2)CC1
InChIKey: HJPWNJZTONWORY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) by enzymatic assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 375.83, ALogP 4.08, HBA 3, HBD 2, PSA 64.93, QED 0.36