lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cnc(N2CC3CC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CBYAMGSFYPLGIE-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 334.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: CLQKCUYJXGDWHV-ZWGRPSGYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 786.13, ALogP 3.5, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1485.82
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIKey: IYGPXROOLTXOKC-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.17, ALogP 4.55, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HJEFWVVXTZFDHK-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 478.62, ALogP 2.91, HBA 8, HBD 2, PSA 110.16, QED 0.49
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Cl)cc1
InChIKey: UHCAXILRYYTDHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 237.65, ALogP 1.03, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CNCCN1CCC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: QMBYKEZYCXYQIS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Negative allosteric modulation of human RXFP1 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to ACE N-domain (unknown origin) using Abz-SDK(Dnp)P-OH as substrate assessed as inhibition constant preincubated with substrate for 10 mins followed by ACE addition by fluorescence based analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: SZWMBPUICLFSPT-UONOGXRCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 463.51, ALogP 3.14, HBA 7, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccco3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UHGCYTBHOHBPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.52, ALogP 1.66, HBA 7, HBD 3, PSA 165.8, QED 0.49
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: DXMSHPCQWZNHRC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 725.76, ALogP 1.54, HBA 14, HBD 4, PSA 210.21, QED 0.05
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C(F)F)cncc21
InChIKey: IFYFIPLCOHYJSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.48, ALogP 3.04, HBA 9, HBD 2, PSA 124.08, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccccc2)cc1Cl
InChIKey: SZKJKVSUIDABFI-ZMOGYAJESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 777.9 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.98, ALogP 4.04, HBA 5, HBD 2, PSA 101.62, QED 0.32
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cc(-c4ccncc4)ccn3)cs2)cc1
InChIKey: BSRAWOJLWKBYTJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: ZHAKHTQCYMHQNJ-BRJLIKDPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: SRDBPDAMYPHQLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 3.11, HBA 6, HBD 2, PSA 76.38, QED 0.7
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc([N+](=O)[O-])c4C3=O)o2)c(Cl)c1
InChIKey: QFKJIIDNPJUCAW-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 423.76, ALogP 4.67, HBA 6, HBD 1, PSA 127.72, QED 0.28
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2C)NC(=O)CCC3)n1
InChIKey: UOCIFROHZWUARW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 385.49, ALogP 3.28, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of SHP1-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1=C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: ICGPTSCLRPRQAC-UXHICEINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 2963 nM (pChEMBL 5.53000020980835)
Descriptors: MW 451.6, ALogP 2.98, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: CFCSMBSQNKYKLU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 600.63, ALogP 1.73, HBA 10, HBD 4, PSA 170.27, QED 0.1
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1
InChIKey: KGZXGBORAXZYSS-DHDCSXOGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 383.45, ALogP 4.11, HBA 7, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WBILCNIETARUTR-HYARGMPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.49, ALogP 4.43, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(N)c3)c2cc1OC
InChIKey: LCUAIMRNDLFTPL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human recombinant RIPK2 (1 to 317 residues) expressed in Sf21 insect cells using MBP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 330.78, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.71
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: WGKOBLQDRIYREJ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 584.63, ALogP 2.5, HBA 9, HBD 4, PSA 161.04, QED 0.11
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(S(C)(=O)=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UEBUDINPMNZPRX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.61, ALogP 3.68, HBA 10, HBD 2, PSA 157.44, QED 0.32
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: UCCDXWQTRWUBPW-BQNIOCEISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 787.05, ALogP 3.37, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: RURRVXKJQUSIDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): O=C(O)COc1cccccc1=O
InChIKey: FCGVNRIZMBBVFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 180.16, ALogP 0.51, HBA 3, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: KJPTTYYGYCVLFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 737.84, ALogP 7.85, HBA 9, HBD 5, PSA 161.57, QED 0.06
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: GKJAZRMOEZNXRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 558.5 nM (pChEMBL 6.25)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.57, ALogP 6.25, HBA 11, HBD 0, PSA 132.37, QED 0.15
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): CCCN(Cc1cc(C(=O)O)c(C)o1)C(=O)C1=Cc2cc(OCC)ccc2OC1
InChIKey: VREJTKUPYPZANC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.44, ALogP 3.9, HBA 5, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O
InChIKey: PEFMHTDZHDFYPM-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of polyHis-tagged recombinant human TCPTP (1 to 415 residues) extracted from Escherichia coli BL21 (DE3) pLysS using p-nitro-phenyl phosphate as substrate assessed as substrate hydrolysis by measuring p-nitrophenolate release by absorbance based analysis
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 392.44, ALogP 3.81, HBA 5, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: HARDBSVTIYODOA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.73, ALogP 5.61, HBA 6, HBD 3, PSA 120.66, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: HSDJXTZRVUVXFO-KBKYJPHKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 421.6 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.96, ALogP 4.32, HBA 5, HBD 2, PSA 101.62, QED 0.29
Compound (SMILES): Fc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: OFFDVVUFEDFVOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to recombinant human RIPK2 (1 to 299 residues) extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): O=C(c1cnc(N2CCC(F)(F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: QHNFPMPDISELCV-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 in human HT-29 cells preincubated for 30 mins followed by chemiluminescent probe addition and measured after 5 mins by chemiluminescence imaging assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 357.43, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NPFISFWVBXMUAS-MXMCVKMKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 718.99, ALogP 2.31, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(N(C)C)cc2)cnn1-c1ccccc1
InChIKey: JOSISWVZUZWBEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M mutant by Kinase-Glo assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.52, ALogP 3.68, HBA 8, HBD 1, PSA 64.13, QED 0.41
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cn[nH]c5)cc5ncccc45)cn2)C3)cn1
InChIKey: VXPSJHZJGBRQIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to LIMK2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: DMNUGIDNJBMWAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 443.53, ALogP 5.07, HBA 5, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(-c4nccs4)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DZWAKYMEAFALGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 546.63, ALogP 4.96, HBA 8, HBD 3, PSA 141.23, QED 0.26
Compound (SMILES): CCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: YSKVFYPQHMFGBC-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.55, ALogP 4.4, HBA 9, HBD 0, PSA 85.76, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-DTYRKTEASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12C mutant (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2186.55
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: PKWGDLAGIYEUQZ-UONOGXRCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 393.43, ALogP 2.86, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: YXSGODPRGHCJAX-OGICNVKRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 729, ALogP 2.23, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in PARP2 knockout human A549 cells preincubated with compound for 1 hr followed by H2O2 addition and measured after 5 mins by selective targeting PARylation inhibition assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: VRYLPWMUSYAJDF-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome using quinidine as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 578.74, ALogP 4.21, HBA 11, HBD 2, PSA 119.84, QED 0.4
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CC(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CQWHERMCSQBLSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 463.49, ALogP 3.02, HBA 6, HBD 0, PSA 117.9, QED 0.23
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIKey: UPNMPXFYMWBVBA-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: RGYUTSKAIHEQSD-QXUSSCGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 785.06, ALogP 2.26, HBA 8, HBD 7, PSA 181.39, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT Y823D mutant by biochemical kinase binding assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-SBUREZEXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of PMA by cytochrome c reduction assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-VWLOTQADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): O=C(c1cnc(N2CC3CC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CBYAMGSFYPLGIE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Binding affinity to human vanin-1 by surface plasmon resonance method
Measurement: Kd = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293T cell membrane assessed as increase in intracellular calcium incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1485.82
Compound (SMILES): CNCCN1CCC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: QMBYKEZYCXYQIS-UHFFFAOYSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Negative allosteric modulation of human RXFP4 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to ACE C-domain (unknown origin) using Abz-LFK(Dnp)-OH as substrate assessed as inhibition constant preincubated with substrate for 10 mins followed by ACE addition by fluorescence based analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin)
Measurement: IC50 = 863.41 nM (pChEMBL 6.059999942779541)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C(F)F)cncc21
InChIKey: IFYFIPLCOHYJSO-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 480.48, ALogP 3.04, HBA 9, HBD 2, PSA 124.08, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc([N+](=O)[O-])c4C3=O)o2)c(Cl)c1
InChIKey: QFKJIIDNPJUCAW-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 44030 nM (pChEMBL 4.360000133514404)
Descriptors: MW 423.76, ALogP 4.67, HBA 6, HBD 1, PSA 127.72, QED 0.28
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Activation of SHP2-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1
InChIKey: KGZXGBORAXZYSS-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.45, ALogP 4.11, HBA 7, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WBILCNIETARUTR-HYARGMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate at 3 uM preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 360.49, ALogP 4.43, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(N)c3)c2cc1OC
InChIKey: LCUAIMRNDLFTPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using PGT as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 330.78, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.71
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: UCCDXWQTRWUBPW-BQNIOCEISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 787.05, ALogP 3.37, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: RURRVXKJQUSIDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): O=C(O)COc1cccccc1=O
InChIKey: FCGVNRIZMBBVFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 180.16, ALogP 0.51, HBA 3, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.57, ALogP 6.25, HBA 11, HBD 0, PSA 132.37, QED 0.15
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): Fc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: OFFDVVUFEDFVOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK1 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-DTYRKTEASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12S mutant (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2186.55
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: YXSGODPRGHCJAX-OGICNVKRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 729, ALogP 2.23, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Binding affinity to PARP2 (unknown origin) assessed as DNA trapping activity incubated for 1 hr by Envision 2105 plate reader analysis
Measurement: EC50 = 4326 nM (pChEMBL 5.360000133514404)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of recombinant CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: VRYLPWMUSYAJDF-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using ketoconazole as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 578.74, ALogP 4.21, HBA 11, HBD 2, PSA 119.84, QED 0.4
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: RGYUTSKAIHEQSD-QXUSSCGESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 785.06, ALogP 2.26, HBA 8, HBD 7, PSA 181.39, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET G691S mutant by biochemical kinase binding assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-SBUREZEXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of NSD3 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 incubated for 1 hr in presence of NADPH by UV-vis spectrophotometer analysis
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): O=C(c1cnc(N2CC3CC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CBYAMGSFYPLGIE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 in human HT-29 cells preincubated for 30 mins followed by chemiluminescent probe addition and measured after 5 mins by chemiluminescence imaging assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Partial agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB1 assessed as beta-arrestin 1 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1485.82