lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1F.O=C(O)C(=O)O
InChIKey: XDKDDKBVNVCONM-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 303.33, ALogP 3.28, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccccc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: KPTYRTRELLZOLA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 518.64, ALogP 4.61, HBA 8, HBD 1, PSA 89.71, QED 0.35
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1C2COCC21)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: FNZVNQZGYXXDNB-ADKGAKJNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 542.61, ALogP 4.72, HBA 5, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): COc1ccc([C@H]2COc3cc(O)ccc3[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)cn1
InChIKey: GVCYMYSMOCAQON-SHQCIBLASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 464.54, ALogP 4.38, HBA 6, HBD 1, PSA 64.05, QED 0.53
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: WWJLPHGFBHSKCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: PFABGYZLRWHXGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 508.65, ALogP 3.7, HBA 7, HBD 1, PSA 100.43, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2coc3ccccc23)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: ZBTJHWDVBHKZNJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe04-nitroanilide as peptide substrate preincubated for 14 hrs followed by substrate addition and measured immediately by chymotrypsin-coupled PPIase assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 422.85, ALogP 2.98, HBA 8, HBD 0, PSA 119.44, QED 0.35
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YKMPUYQTESMTQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 811.67, ALogP 3.89, HBA 12, HBD 4, PSA 215.34, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: NOMNZURKZKOSBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.59, ALogP 5.34, HBA 9, HBD 4, PSA 156.43, QED 0.12
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C(F)(F)F)c2)c1)Nc1cccc2ccccc12
InChIKey: ZVOMVOGAQSRTDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 439.4, ALogP 5.17, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: XRUHLIZAVKWSKC-DJEKTGSVSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 4035.78
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: AXPVNNZAMGLVBS-SANMLTNESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 569.68, ALogP 5.32, HBA 5, HBD 4, PSA 110.35, QED 0.19
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cc(C3CC3)c2c1Cc1ccc(C(F)(F)F)nc1
InChIKey: XCSUQIJQGGAARV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 388.39, ALogP 3.95, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1414.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: OKQXRQPKLCDNQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.38, ALogP 2.61, HBA 5, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YRQZWNKWLHCBGF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 611.12, ALogP 5.05, HBA 7, HBD 5, PSA 140.03, QED 0.09
Compound (SMILES): CN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: FWVDYURMNWRTHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 369.9, ALogP 4.3, HBA 4, HBD 1, PSA 49.74, QED 0.75
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(C3=CCC4(CCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: UVWMGAOYDNXUFB-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 720.75, ALogP 4.6, HBA 11, HBD 2, PSA 147.19, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)c1ccccc1N)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: WWMIEDDPKPNHQU-KRWDZBQOSA-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 C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-GAJHUEQPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCOCC4)cc3)ccnc2n1
InChIKey: RDVPMASVFXTJSK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Mus musculus
UniProt: P06802
Assay: Inhibition of ENPP1 in mouse EL4 cells using cGAMP as substrate incubated for 3 hrs followed by incubation in R1 reaction buffer for 1 hr and R2 reaction buffer for 1 hr by luminescence based analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 395.42, ALogP 2.98, HBA 7, HBD 2, PSA 102.8, QED 0.51
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(OCCF)nc3)cc2o1
InChIKey: WVZYHIJRTQZJNB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 315.3, ALogP 3.12, HBA 5, HBD 0, PSA 61.56, QED 0.65
Compound (SMILES): CCOC(=O)c1c(OC(=O)c2ccccc2)sc2c1CCCCC2
InChIKey: DTEKLVZCVUXGIS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 344.43, ALogP 4.41, HBA 5, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: RFVRRMDAAMTTPP-WJOYEMEZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 881.11, ALogP 5.39, HBA 10, HBD 7, PSA 210.96, QED 0.04
Compound (SMILES): Cc1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: GEWHUYDKWDSPCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 533.68, ALogP 6.3, HBA 7, HBD 2, PSA 94.3, QED 0.27
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(C)s1
InChIKey: XQWUNPAQHOSDII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: FOMHDMJRMFEGMV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 553.11, ALogP 6.14, HBA 7, HBD 3, PSA 83.87, QED 0.22
Compound (SMILES): Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: LCRHELYYEFYPBT-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 3.43, HBA 3, HBD 2, PSA 75.43, QED 0.53
Compound (SMILES): COc1cc2c(cc1O)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: DJRBBQJREIMIEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 34460 nM (pChEMBL 4.460000038146973)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1O
InChIKey: LIMKHKMPDUBCDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): Cc1c(C(=O)O)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c(=O)n1-c1ccc2c(c1)oc(=O)n2C
InChIKey: YUDINNSDBLNGSF-MRXNPFEDSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.42, ALogP 3.01, HBA 8, HBD 1, PSA 116.44, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: LZKGYPVMSUBBLM-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): N#Cc1cc(C(=O)N2CCC[C@@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1
InChIKey: YCEPTOSNCVVMQK-CQSZACIVSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19/cyclin C overexpressed in insect cells assessed as apparent dissociation constant
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.43, ALogP 2.3, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC6CCCC6)cc45)cc3C)c2n1
InChIKey: WTDALULULPRQED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 475.6, ALogP 7.69, HBA 6, HBD 2, PSA 71.96, QED 0.26
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: JRUZJEPLUQCXMC-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 583.67, ALogP 5.23, HBA 10, HBD 1, PSA 126.64, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIKey: ZQVKVYRBKAEFPD-DEBTURSASA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of pERK in human ASPC1 cells by AlphaScreen assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1437.7
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)[C@@H](O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of His/MBP-tagged PARP-15 (481 to 678 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccc(OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc23)cc1OC
InChIKey: JZWUOXYHHOXDSG-RWYGWLOXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells using fluorogenic FAP as specific substrate measured after 10 mins incubation by 7-amino-4-methylcoumarin in assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1013.11
Compound (SMILES): Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-CQSZACIVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccc(Cl)cc4)nc3C2)cc1
InChIKey: GYOOICOGMKXNNR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.85, ALogP 4.79, HBA 5, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCC(=O)NO)c2ncc(C#N)cc12
InChIKey: FVGUCMIDBGSMEK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.45, ALogP 3.53, HBA 6, HBD 3, PSA 116.96, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2NC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: ZFTNZRDNBGZDQH-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.33, ALogP 3.49, HBA 4, HBD 4, PSA 103.25, QED 0.59
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C(C)(C)C)cc3)cc2C(N)=O)c1
InChIKey: URCCCNRTJBPQNA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.48, ALogP 5.41, HBA 4, HBD 3, PSA 80.04, QED 0.54
Compound (SMILES): O=C1CCC(c2c[nH]c3ccccc23)C(=O)N1
InChIKey: LTSVEKCIUXMPQJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: XSOWEIHWLOUOPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 660.69, ALogP 5.36, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: QZCKEKPPUXNPET-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 372.45, ALogP 5.32, HBA 4, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): C=C=CC(=O)NCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O
InChIKey: DQDJQHALFOFTHR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Covalent inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtideflP6 at 37 degC measured after 8 hrs by SNAPtide assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 480.57, ALogP 3.75, HBA 6, HBD 3, PSA 95.73, QED 0.18
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: MYCFQBCOJLOXJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 588.69, ALogP 6.23, HBA 6, HBD 3, PSA 120.08, QED 0.19
Compound (SMILES): O=c1c(NCCc2ccc(Cl)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: JXNOBQHUSLGCBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: PUQUQDNYYZVVCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 589.7, ALogP 6.9, HBA 9, HBD 4, PSA 156.43, QED 0.07
Compound (SMILES): NC(=O)c1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: MNVBZNHZGBVYMK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.43, ALogP 3.18, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: OKJIDQYSJAPPDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by ELLman's method
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.63, ALogP 5.31, HBA 7, HBD 4, PSA 128.62, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: KGCBOBMHMOIUOJ-AVCSHALZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by patch clamp electrophysiology
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.54, ALogP 4.99, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1
InChIKey: IIKODGNWZBMVNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17120 nM (pChEMBL 4.769999980926514)
Descriptors: MW 338.29, ALogP 3.44, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCC1CCCCC1
InChIKey: PNLNOVFQFHDTSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 620.93, ALogP 7.51, HBA 8, HBD 1, PSA 65.99, QED 0.26
Compound (SMILES): CCOc1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: FJWBEOCKIFWIPU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.34, ALogP 4.75, HBA 4, HBD 2, PSA 66.59, QED 0.7
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: DARLWIYRIVKHQJ-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of N-terminal GST-tagged recombinant full length human LSD2 expressed in Baculovirus using Bio- H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.6, ALogP 6.1, HBA 5, HBD 1, PSA 70.87, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1ccc(C(F)(F)F)c(Cl)c1)C1CC1
InChIKey: JLOCUGVHPGDAPS-LJQANCHMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.67
Compound (SMILES): Fc1ccc(F)c(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c1
InChIKey: YTWBSMIHHCQMRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 431.96, ALogP 6.71, HBA 3, HBD 2, PSA 36.95, QED 0.31
Compound (SMILES): N#Cc1cccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MJBSKDCRJUYNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): O=C(O)c1csc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: ZJCHELCCQOJGRW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.34, ALogP 4.18, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1-n1cc(Cn2cc(OC)c(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)nn1
InChIKey: IMBNMDYAFBDCOA-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 11520 nM (pChEMBL 4.940000057220459)
Descriptors: MW 552.38, ALogP 3.83, HBA 11, HBD 0, PSA 118.95, QED 0.28
Compound (SMILES): CCc1nnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)o1
InChIKey: MTDMASZXVJEPMB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 359.39, ALogP 3, HBA 7, HBD 1, PSA 96.62, QED 0.6
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: MJCYLHXYCLMOLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 529.43 nM (pChEMBL 6.28000020980835)
Descriptors: MW 595.66, ALogP 3.98, HBA 10, HBD 3, PSA 153.12, QED 0.21
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1O
InChIKey: ASHPAZHCNASWNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CCn1ccc(Oc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)nc2)n1
InChIKey: BRZXYICGEPSDLC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to WEE1 (unknown origin) assessed as dissociation constant
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 508.37, ALogP 5.45, HBA 9, HBD 1, PSA 99.75, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: XMOAMARSGUQDEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 571.63, ALogP 1.3, HBA 8, HBD 3, PSA 155.04, QED 0.35
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: MCMZWQYCKXIRPA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.66, ALogP 5.57, HBA 7, HBD 2, PSA 111.03, QED 0.24
Compound (SMILES): O=C1Cc2cc(F)ccc2N1
InChIKey: DDIIYGHHUMKDGI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 151.14, ALogP 1.32, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3Cl)cc2)c2c(N)noc2n1
InChIKey: VRTFBIWZYMVVFF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.83, ALogP 4.99, HBA 7, HBD 3, PSA 149.21, QED 0.3
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(C#N)c2)ncc1-c1ccc(N)nc1
InChIKey: BPSIRIHIBFHFJX-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 621.73, ALogP 4.76, HBA 11, HBD 2, PSA 174.15, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C)[C@@H](C)C1
InChIKey: YDIVNOFTOAKGJU-FMYROPPKSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/cyclin K (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 606.78, ALogP 5.36, HBA 7, HBD 3, PSA 116.63, QED 0.28
Compound (SMILES): O=S1(C2CC2)=N[Se]c2ccccc21
InChIKey: QEUMGXLRKRZJCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 258.2
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2ccccc2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: PWWPDOQZSOKGPD-AWEZNQCLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.88, ALogP 4.2, HBA 4, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNCC2)ccc1C)n1cc(Cl)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: QSDIPHPGFOUBGA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 567.13, ALogP 6.53, HBA 7, HBD 3, PSA 83.87, QED 0.2
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: VUOGCEZTGZAUGI-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 C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.57, ALogP 1.78, HBA 9, HBD 2, PSA 126.29, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNC3NCCN3)ccnc2c1
InChIKey: YVVOPGSBZNHOIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.5, ALogP 4.07, HBA 5, HBD 4, PSA 61.01, QED 0.42
Compound (SMILES): CCn1c(=O)sc2cc(-c3ccc(C(=O)O)c(O)c3)ccc21
InChIKey: UFYYXZSXTSDLDM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.35, ALogP 3.15, HBA 5, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-QAPCUYQASA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): COC(=O)c1cc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cnc1OC
InChIKey: UCKVICOINRMESB-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.55, ALogP 2.93, HBA 9, HBD 1, PSA 115.77, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1cccc(N)c1)cn2CCCCCCC(=O)NO
InChIKey: JINRBDXNBXQNOM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 376.46, ALogP 4.22, HBA 5, HBD 3, PSA 104.07, QED 0.24
Compound (SMILES): CC(C)n1ccc2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: LIODZYDSYLQHJI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 3.32, HBA 5, HBD 0, PSA 52.71, QED 0.73
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCC4CN(CCCCCCC(=O)NO)N=N4)cn1c23
InChIKey: WBBVEPRDFVEKPT-OYKVQYDMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 586.67, ALogP 2.08, HBA 11, HBD 3, PSA 144.1, QED 0.21
Compound (SMILES): COc1cc2c(cc1OCCCCCC1CCSS1)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: QNMCYVJUCOUFTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 539.81, ALogP 7.45, HBA 6, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)CC1
InChIKey: PAVNJZBDTZTDRC-HHHXNRCGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.69, ALogP 3.41, HBA 5, HBD 2, PSA 76.12, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: BOJFRNIQSWGVLV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 585.55 nM (pChEMBL 6.230000019073486)
Descriptors: MW 609.69, ALogP 4.37, HBA 10, HBD 3, PSA 153.12, QED 0.2
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: DHVBCEPPCAYPQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: QWBLDHGXJWBXGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 602.65, ALogP 5.61, HBA 7, HBD 4, PSA 149.54, QED 0.17
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: WENFWRMHBPFEQN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human PDHK2 using PDHKtide and Mn2+ as substrates pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.67, ALogP 3.66, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]c4ccc(F)cc34)c2cc1OC
InChIKey: REXSAHRBCIOTQV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 3.41, HBA 6, HBD 2, PSA 84.95, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: JVGYLJAWYIPVEX-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.3, ALogP 5.19, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CC2(CC2C(=O)N[C@@H](CCCCNC(=O)c2c(O)cccc2F)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIKey: SVYXQGTVWLXVMZ-YNMFNDETSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 619.72, ALogP 4.11, HBA 6, HBD 4, PSA 144.49, QED 0.19
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3cccc4ccc(C)nc34)oc2c1
InChIKey: TYZPXPROVSZCBE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 410.45, ALogP 3.73, HBA 6, HBD 1, PSA 98.5, QED 0.55
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(O)c2)cc1)NC1CC1
InChIKey: BHOFUGAOODOWEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 483.48, ALogP 4.27, HBA 6, HBD 4, PSA 129.23, QED 0.3
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(C5CC6(C5)OCCO6)c(C)cn4n3)n2)C[C@@H]1F
InChIKey: KVJFMIYJTOPYST-DLBZAZTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 457.51, ALogP 2.62, HBA 10, HBD 1, PSA 90.97, QED 0.63
Compound (SMILES): CN1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc6c(c5)CC[C@@H]6NC(=O)c5ccc(O)c(C=O)c5)c4n3)c2)CC1
InChIKey: YJKDLAZZWZDSMR-XIFFEERXSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 664.77, ALogP 5.42, HBA 10, HBD 3, PSA 142.5, QED 0.19
Compound (SMILES): C#CCNc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIKey: NFOULVLFLSISCN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as fluorescence measured after 30 mins by Amplex Red reagent assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.52, ALogP 3.15, HBA 7, HBD 2, PSA 85.53, QED 0.53
Compound (SMILES): COC(=O)c1cccc(-n2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)c1
InChIKey: FLFXKSCSBBHITL-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 552.38, ALogP 3.83, HBA 11, HBD 0, PSA 118.95, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)ncc1CO
InChIKey: SXORXGQNFWQXNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 562.67, ALogP 5.09, HBA 8, HBD 3, PSA 137.39, QED 0.26
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cn2)ncn1
InChIKey: DEQVZQKZVLKBPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 660.69, ALogP 5.36, HBA 9, HBD 2, PSA 129.23, QED 0.22