lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: OLJFDVFDPCOKJT-UVHMKAGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.51, ALogP 4.93, HBA 8, HBD 1, PSA 115.95, QED 0.17
Compound (SMILES): CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIKey: HHDLSFXBYBJQPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) pre-incubated for 10 mins followed by ATP/substrate addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.52, ALogP 2.53, HBA 7, HBD 1, PSA 97.19, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SC(C)C(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1Cl
InChIKey: HFZUFNHHGFAIMW-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 531.97, ALogP 4.7, HBA 6, HBD 2, PSA 108.99, QED 0.35
Compound (SMILES): O=C(NC1CC1)c1cnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)s1
InChIKey: CSLQGRSJJYLOOL-JKIUYZKVSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.68, ALogP 4.75, HBA 9, HBD 4, PSA 124.95, QED 0.24
Compound (SMILES): COc1cc(CNC(=O)OCc2cccnc2)ccc1NC(=O)c1cc(F)ccc1N1CCCC1
InChIKey: AKHSOLVEIRKYQN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 4.51, HBA 6, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1Br)OCc1ccccn1
InChIKey: RWAQRVIYTSNMMV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.39, ALogP 5.26, HBA 5, HBD 2, PSA 83.56, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: LDHZTCCFLQELBU-ZNHLNWDGSA-N
Target: Tumor necrosis factor receptor superfamily member 10B (SINGLE PROTEIN), Homo sapiens
UniProt: O14763
Assay: Binding affinity to human recombinant DR5 assessed as dissociation constant by SPR analysis
Measurement: Kd = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 4070.78
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4(CCC4)C3)n2)C1=O
InChIKey: CIIJDJCNTVYNCE-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.34, ALogP 2.73, HBA 5, HBD 1, PSA 65.54, QED 0.83
Compound (SMILES): Cc1ccc(CNCCCCCCNc2ccnc3cc(Cl)ccc23)c(O)c1
InChIKey: RCONWVHLKOGUMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by Ellman's reagent based spectrophotometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 397.95, ALogP 5.66, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UISBOVCZXJJHQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 898, ALogP 7.88, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): COc1cc2nc(C)nc(Oc3ccc(/C=N/Nc4ccc(S(N)(=O)=O)cc4)cc3)c2cc1OC
InChIKey: VDOANEFFLXZNJT-VULFUBBASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 493.55, ALogP 3.84, HBA 9, HBD 2, PSA 138.02, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCCCC(=O)N4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: AAGREDXBRPXJOC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 684.82, ALogP 4.73, HBA 8, HBD 3, PSA 157.88, QED 0.18
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: KHJSHKCERLZSLX-XJEDNRGHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 526.48, ALogP 5.86, HBA 3, HBD 2, PSA 67.43, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: BITFQQVNROFAQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.5, ALogP 4.79, HBA 7, HBD 2, PSA 93.57, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)c(Cl)c3)nc2n1C1CCCC1
InChIKey: BNUMABGFLROZLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.03, ALogP 5.29, HBA 7, HBD 3, PSA 134.82, QED 0.27
Compound (SMILES): Cn1cc(NC(=O)c2cc(N3CCC[C@@H]3c3cc(F)ccc3F)c[nH]c2=O)cn1
InChIKey: HTWMFZJNSPHPKM-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 399.4, ALogP 2.98, HBA 5, HBD 2, PSA 83.02, QED 0.71
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(CSc2ccccc2Br)cc1
InChIKey: BRGIMPZJAZCLKJ-WYMPLXKRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.79, ALogP 6.07, HBA 5, HBD 1, PSA 84.6, QED 0.18
Compound (SMILES): CN(C)c1ccc(-c2nc3c(/N=N/c4ccc(O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: JNSDQPNIRFNWLJ-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 60.23 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.45, ALogP 3.62, HBA 10, HBD 3, PSA 154.21, QED 0.43
Compound (SMILES): COc1ccccc1Nc1ncnc2cc(OCCCC(=O)NO)c3c(c12)OCCO3
InChIKey: XURSGMBKBUMVIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 2.82, HBA 9, HBD 3, PSA 124.06, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(C)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: NOWPDCNKNCJAIP-WGHVJBFBSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 648.78, ALogP 2.94, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): O=C(CC(=O)N1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1)NCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: FPKXQUGQMILARQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 727.84, ALogP 3.45, HBA 9, HBD 4, PSA 186.98, QED 0.12
Compound (SMILES): O=C([C@H]1O[C@H](O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](OCc4ccc5ccccc5c4)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](OCc2ccc3ccccc3c2)[C@@H](NS(=O)(=O)[O-])[C@@H]1OCc1ccc2ccccc2c1)N1CCC(c2ccccc2)CC1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WTJSJKODCGRDFX-QHIPSXCPSA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of N-terminal His-tagged recombinant human heparanase (36 to 543 residues) extracted from CHO cells using Biotin-heparin sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1585.8
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)n(Cc2ccccn2)n1
InChIKey: DPUSLCMJRNLAPI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.42, ALogP 4.96, HBA 5, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(O)C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: NUJXSHNOBWGXLA-FALYTJTESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 697.61, ALogP 6.24, HBA 7, HBD 4, PSA 150.99, QED 0.15
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCN3)cc2[nH]c1=O
InChIKey: IIORACWEDIMZBS-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 324.36, ALogP -0.75, HBA 5, HBD 4, PSA 123.92, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)NCC1CCOC2(CCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)C1
InChIKey: CIQLGKSWPGACER-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of N-terminal 6-His/SUMO-tagged CHIKV 181/25 nsP2 extracted from Escherichia coli Rosetta 2 preincubated for 30 mins followed by ATP addition measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 481.63, ALogP 2.82, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CCn1cc(-c2n[nH]c3cc(-c4ccnc(N)c4)ccc23)cn1
InChIKey: ZGLUKVHMZGFIJB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged human recombinant FLT3 catalytic domain (564 to 958 residues) expressed in insect cells using ATP as substrate incubated for 60 mins by LanthaScreen analysis
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 304.36, ALogP 3.09, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): Oc1c(-c2nnc(N[C@H]3CCCC[C@@H]3O)c3cnccc23)ccc2c1CC2
InChIKey: BXIJUAQGKWFISC-ROUUACIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as decrease in IL-1beta level incubated for 3 hrs followed by nigericin stimulation for 1 hr by AlphaLisa assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.43, ALogP 3.21, HBA 6, HBD 3, PSA 91.16, QED 0.66
Compound (SMILES): C#Cc1c(C(=O)NCCC(=O)O)sc2cc(OC)c(OC)cc12
InChIKey: WPXGXLZJRGVHOS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.37, ALogP 2.1, HBA 5, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@H](F)C5)c4)c(=O)c3[nH]2)C1
InChIKey: OMRXBAFESRMKHG-FJZVYHFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 542.58, ALogP 5.12, HBA 6, HBD 1, PSA 71.74, QED 0.36
Compound (SMILES): COc1ccc(F)c(/C=C/CCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: RJNKPPGZCCWXSC-GORDUTHDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular cAMP level incubated for 30 mins by LANCE Ultra cAMP kit based multiplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.45, ALogP 5.28, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): C[C@@H]1Sc2ccc(C(=O)NCc3cc4cc(F)ccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JQXDHCDQFGOXQC-AWEZNQCLSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING R232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter assessed as secretory reporter gene activity by measuring luciferase level incubated for 20 hrs by luminometer
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.52, ALogP 6.06, HBA 6, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](O)C5)c4)c(=O)c3[nH]2)C1
InChIKey: IQZRQKIGXTVTLL-SJQPRBQBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 540.59, ALogP 4.14, HBA 7, HBD 2, PSA 91.97, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FEPZYYAKCZZNAH-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated with compound for 5 mins and measured after 60 mins
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.56, ALogP -1.36, HBA 7, HBD 6, PSA 193.87, QED 0.18
Compound (SMILES): Cn1c(NCCc2ccc(Cl)cc2)c/c(=N\c2ccc(F)c(Cl)c2)n(C)c1=O
InChIKey: RXTCQPFEFJUHAX-NCELDCMTSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based multifunctional ELISA reader
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 421.3, ALogP 4.06, HBA 5, HBD 1, PSA 51.32, QED 0.68
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: UZXPPSUUHQWUAP-BBBCUWFFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.58, ALogP 6.64, HBA 4, HBD 2, PSA 80.32, QED 0.26
Compound (SMILES): Cc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)O
InChIKey: ZESTWOFHURFEHJ-LBPRGKRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.97, ALogP 2, HBA 6, HBD 3, PSA 132.88, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Nc3ncc(Br)c(NCc4cccnc4N(C)S(C)(=O)=O)n3)ccc2OCCOCCOCCF)CC1
InChIKey: LLKDGRAVNWTVQP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by HTRF assay
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 767.68, ALogP 3.07, HBA 12, HBD 2, PSA 168.42, QED 0.19
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(F)cc1)C(C)C
InChIKey: MWZJUOMEPPYDCO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.45, ALogP 5.43, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): CN(C)[C@H]1CCCN(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc(Cl)s3)C(=O)OCC[S@+](C)[O-])c2)C1.Cl
InChIKey: RDMWFVKYNQNQRU-KRQWNTHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 605.2, ALogP 1.93, HBA 9, HBD 2, PSA 131.11, QED 0.28
Compound (SMILES): O=C1O[C@H]2CN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)CC[C@@H]12
InChIKey: UFLUJEQWOUFLDK-GJZUVCINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12S mutant in human A549 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 560.1, ALogP 4.6, HBA 8, HBD 0, PSA 71.03, QED 0.42
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c[nH]c5ccccc45)nn3)CC2)cc1
InChIKey: BNNRHQQDXTYQLC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length human recombinant CK2alpha expressed in Sf21 cells using RRREDEESDDE peptide as substrate incubated for 40 mins
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.7, ALogP 4.32, HBA 6, HBD 2, PSA 95.91, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: JWICRMLOBXOWAV-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 298.34, ALogP 4.2, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(CCC(=O)N1CCC(C(=O)Nc2ncc(-c3ccccc3)s2)CC1)NCCCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: LECJOZYKNYUKEF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 741.87, ALogP 3.84, HBA 9, HBD 4, PSA 186.98, QED 0.14
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(NC(=O)Nc3cc(-c4ccc(F)cc4OC(C)C)ccn3)c2)CC1
InChIKey: KXAQMRHRBSBWDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged full length human recombinant CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 519.58, ALogP 4.62, HBA 5, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): O=C(NCCF)c1ccc2c3c1CCN3CCNC2
InChIKey: HSHKZHXJUHNDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 263.32, ALogP 0.85, HBA 3, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CNC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2F)CC[C@@H]1NC(=O)CCn1c(=O)[nH]c2ccccc21
InChIKey: PDLZPIMKNUIPLW-MAARLIENSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 669.2, ALogP 3.29, HBA 6, HBD 4, PSA 145.4, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(OC(F)F)cc3)nc2=O)cc1Cl
InChIKey: DEABHUOAXQMRCN-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 EC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 0.8 nM)
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.95, ALogP 3.9, HBA 7, HBD 2, PSA 118.22, QED 0.34
Compound (SMILES): COc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ccc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CNVDLDLVGVNROK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of GST-tagged PARP1(unknown origin) in presence of activated DNA incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 716.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 538.61, ALogP 4.64, HBA 8, HBD 3, PSA 144.05, QED 0.27
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@@H]1C2C(C)C
InChIKey: DNAOAWGYQIYVRG-NYHJVPNDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 528.49, ALogP 5.8, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): COCC(C)n1cc(Nc2cc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)nn1
InChIKey: HGTMYQIWOXSBPU-KIYNQFGBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant wild type GST-LRRK2 (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 355.45, ALogP 3.32, HBA 7, HBD 3, PSA 92.68, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCNC(=O)[C@H]3CC[C@H](CNC(=O)CC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)C(=O)NCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]3=C(/C=C/C=C/C=C4/N(C)c5ccc6ccccc6c5C4(C)C)C(C)(C)c4c3ccc3ccccc43)C(=O)O)C2=O)C(C)C)cc1)C(C)C
InChIKey: ABIHRWDVCXDNFV-BIOTZSDZSA-O
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of human recombinant PSMA
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 3186.87
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: MCAHLDLHOQEYMA-QZQOTICOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.52, HBA 4, HBD 2, PSA 56.98, QED 0.8
Compound (SMILES): CCC(CNC(=O)c1sc2c(F)c(OC)c(OC)cc2c1F)C(=O)O
InChIKey: QSLLFPJUMJPKNM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 373.38, ALogP 3.04, HBA 5, HBD 2, PSA 84.86, QED 0.78
Compound (SMILES): CNc1nc(NN2C(=O)C=C(C)C2=O)ccc1C(F)(F)F
InChIKey: ZKRAKCNSLCVJIO-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.24, ALogP 1.78, HBA 5, HBD 2, PSA 74.33, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1Br)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: BTUMIIGNMKZZPT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 cells using PHOME as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.25, ALogP 3.52, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccc(F)cc4)cs3)cc2)SC1=S
InChIKey: ULLJGOFGLNSWIU-JKVIEDEMSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase using starch as substrate pre-incubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based analysis
Measurement: IC50 = 44040 nM (pChEMBL 4.360000133514404)
Descriptors: MW 498.59, ALogP 4.68, HBA 8, HBD 2, PSA 94.89, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: REAHIFHHLWAWOI-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC1CC2(CCN(C(=O)c3ncccc3O)CC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1nc(C3=CCOCC3)nn1c2=O
InChIKey: TUXHFFCPHHWKBE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (500 to 942 residues)(unknown origin) using fluor/quencher-labeled forked double-stranded DNA substrate assessed as decrease in helicase unwinding activity preincubated for 1 hr followed by substrate addition measured after 1 hr in presence of ATP by fluorescence based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 663.66, ALogP 4.13, HBA 10, HBD 2, PSA 143.95, QED 0.32
Compound (SMILES): CCOc1ccccc1CNC(=O)CSc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: ILOAMGRGBGLYCD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 RdRp expressed in HEK293T cells co-transfected with pCoV-Gluc and pCOVID-nsp12/7/8 incubated for 24 hrs by microplate luminometric analysis
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 574.56, ALogP 7.01, HBA 5, HBD 3, PSA 83.22, QED 0.17
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-RFNRBPIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: OYTKLSULBHFFOW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 392.27, ALogP 4.47, HBA 4, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): Cl.Cl.N[C@H]1C[C@@H](N)[C@H](OCc2cnnn2CC(=O)c2ccc3ccccc3c2)C1
InChIKey: AWOKIUGTMLHUNC-TZHPARDMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV-1 reverse transcriptase assessed as dissociation constant
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.44, ALogP 1.65, HBA 7, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): C=Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: ZNDQWUVBNYJAOI-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.3, ALogP 2.53, HBA 6, HBD 2, PSA 110, QED 0.71
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: XMUKTJKOALFMKA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in HEK293 cells assessed as inhibition of UDPG-induced Ca2+ level by Fluo-4 dye based fluorescence assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 518.56, ALogP 5.48, HBA 4, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(Cl)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: BOVCCBROPCMYJR-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Blue ISG cells harbouring SEAP reporter gene assessed as activation of cGAS-STING signaling pathway incubated for 24 hrs by QUANTI-Blue reagent based analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 385.74, ALogP 2.39, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)cc(F)c3F)cc12
InChIKey: IIRNXYVMNQGOSS-DPSWKAHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 672.61, ALogP 3.87, HBA 6, HBD 4, PSA 138.62, QED 0.13
Compound (SMILES): CNCc1ccc(C(=O)N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: JTDNGBDERMGRLY-CFLRSLFASA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 310.35, ALogP -1.04, HBA 6, HBD 5, PSA 111.05, QED 0.49
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: WOIIEAQHSLDTDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 876.05, ALogP 7.91, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): COC1CN(C2CCc3nc(N[C@H](C)c4cccc(C(F)F)c4F)c4cn(C5CCOCC5)c(=O)cc4c3C2)C1
InChIKey: MHQBFWAHCQHPID-DUSLRRAJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human N-terminal Avi tagged biotin-labelled SOS1 (564 to 1049 residues) by SPR assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.63, ALogP 5.19, HBA 7, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): COc1nc(OCc2cccc(-c3cccc(OCCCCCN4CCCC4)c3)c2C)ccc1CNCCCO
InChIKey: STFCCYJNJCZLDI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 547.74, ALogP 5.76, HBA 7, HBD 2, PSA 76.08, QED 0.21
Compound (SMILES): O=C(NCc1ccc(NC(=O)c2cc(F)ccc2N2CCCC2)cc1Br)OCc1cccnc1
InChIKey: SUMOZWQVNMDYFE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human recombinant NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.39, ALogP 5.26, HBA 5, HBD 2, PSA 83.56, QED 0.44
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1cccc(OCCCCCN2CCC(O)CC2)c1
InChIKey: GKMZVNQTPUGUBX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 740.34, ALogP 8.3, HBA 8, HBD 3, PSA 124.28, QED 0.09
Compound (SMILES): O=C1CCC(N2C(=O)c3cc(F)c(N4CCN(C(=O)CCCCN5CCC(C(=O)Nc6ncc(-c7ccccc7)s6)CC5)CC4)cc3C2=O)C(=O)N1
InChIKey: LBALOWMYUBHLAI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 729.83, ALogP 3.52, HBA 10, HBD 2, PSA 152.33, QED 0.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2cccc(F)c2)cs1
InChIKey: COHHUYMDKYPGFD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate incubated under dark condition for 30 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1ccc(OCCOCCN2CCC(O)CC2)cc1
InChIKey: HCQAVTDVDIMVNE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 1 hrs by HTRF assay
Measurement: IC50 = 244.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 700.28, ALogP 6.28, HBA 9, HBD 3, PSA 116.44, QED 0.1
Compound (SMILES): CC(C)(O)c1ccc(Cl)c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: CZBSYBDOULDLGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using MiBP as substrate incubated for 40 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 5.24 nM (pChEMBL 8.279999732971191)
Descriptors: MW 397.86, ALogP 4.66, HBA 6, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): Cn1c(=O)cc(OCc2cn(C3CC4CC3[N+]4(C)C)nn2)c2ccccc21.[I-]
InChIKey: NJVNQIBYTRQNOY-UHFFFAOYSA-M
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis Acetylcholine-binding protein assessed as dissociation constant
Measurement: Kd = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 366.45, ALogP 1.87, HBA 6, HBD 0, PSA 61.94, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3c(NC(=O)CCCCC(=O)N4CCC(C(=O)Nc5ncc(-c6ccccc6)s5)CC4)cccc3C2=O)C(=O)N1
InChIKey: NVOLNPCLGQYPOM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR peptide as substrate preincubated for 5 mins followed by ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 656.77, ALogP 3.95, HBA 8, HBD 3, PSA 157.88, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: MEZUVQGFTTVJEJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 423.58, ALogP 4.59, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccccc3C(=O)O)nn2Cc2ccccn2)c1
InChIKey: HSQITMAUXHABAE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT-1 overexpressed in HEK293 cells assessed as reduction in 14C-uric acid uptake pretreated for 15 mins followed by 14C-uric acid addition measured after 10 mins by a liquid scintillation counter analysis
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 428.45, ALogP 3.95, HBA 6, HBD 2, PSA 106.34, QED 0.46
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VFBBCMFAIDOLDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 869.95, ALogP 7.1, HBA 12, HBD 3, PSA 198.88, QED 0.06
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: OTCSPNWQXTYMBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) using PIP2 as substrate incubated for 1 hr under dark condition in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 880.01, ALogP 7.74, HBA 12, HBD 3, PSA 198.88, QED 0.05
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: DGAPWIOZWHKDHU-LYMUKJITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 666.6, ALogP 6.22, HBA 6, HBD 3, PSA 136.55, QED 0.19
Compound (SMILES): CCC(=O)Nc1ccc2[nH]c(=O)n(CCC(=O)N[C@H]3CCN(C(=O)Cc4ccc(C)cc4F)C[C@H]3C(=O)N[C@H](CC3CCCCC3)C(=O)NC)c2c1
InChIKey: ROVXIFDZHFLRLD-SXQNJKPJSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of full-length human WRN extracted from baculovirus infected Sf9 cells using TTTTTTTTTTTTTTTTTTTTTTCCAAGTAAAACGACGGCCAGTGC(BHQ) and (Cyanine5)GCACTGGCCGTCGTTTTACGGTCGTGACT as dsDNA substrate assessed as reduction in unwinding activity preincubated for 40 mins followed by substrate addition measured after 5 mins in presence of ATP by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 719.86, ALogP 3.29, HBA 7, HBD 5, PSA 174.5, QED 0.18
Compound (SMILES): CCc1c(N2CC[C@@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: AVXCHMJUYQMHMZ-WYYITYDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 606.14, ALogP 1.06, HBA 9, HBD 3, PSA 165.17, QED 0.24
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc3[nH]ccc3c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: IZLXHXGEKDQVRW-VUOWJXOESA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 (DE3) incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.32, ALogP -0.27, HBA 5, HBD 5, PSA 114.81, QED 0.52
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c(=O)n2C)CNCC3)cccc1C(F)(F)F
InChIKey: MOWPWBFJGNECDH-LLVKDONJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.39, ALogP 2.93, HBA 5, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCc1nccn1C.Cl
InChIKey: NFKNCXDANWDGNL-AKXYIILFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor IIa in Tris buffer using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 610.11, ALogP 1.62, HBA 10, HBD 3, PSA 159.93, QED 0.28
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: GJNVOHZANYBSHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 309.36, ALogP 2.1, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si](C)(c2c(OC)cccc2OC)CC3)cc1-n1cccn1
InChIKey: DGBNOMMPZSXURM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A transfected in T-REX-CHO cells by cAMP assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 612.18
Compound (SMILES): CCCOCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: YJYWJCYXIXNAAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8cc9c(cc8F)c(N8CCC(=O)NC8=O)nn9C)CC6)C7)CC5)nc4c3F)c12
InChIKey: PLUHAAKDSAEFSC-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to 6 His-tagged GDP-loaded human KRAS G12D mutant assessed as GDP-GTP exchange preincubated for 30 mins followed by GTP addition for 30 mins by HTRF method
Measurement: IC50 = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 994.14, ALogP 7.51, HBA 13, HBD 3, PSA 157.11, QED 0.12