lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCN1CCC(F)(NC(=O)c2nn(C(C)C)c3ccccc23)CC1
InChIKey: UHJNFMXETCVHCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 376.48, ALogP 3.15, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccc(C(F)(F)F)cc2)c1-c1ccccc1
InChIKey: WYCMYLNXRRDSTI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 416.39, ALogP 5.62, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): COc1cc(/C(C)=N/OCc2cc(C(=O)O)ccc2C#N)ccc1OCc1c(-c2ccccc2OC(F)(F)F)noc1C1CC1
InChIKey: LDBRWUOIZRFUCX-RQRWGXNHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 969.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 621.57, ALogP 7.22, HBA 9, HBD 1, PSA 136.4, QED 0.13
Compound (SMILES): O=C(N[C@H]1CC[C@H](N2CC(F)(F)C2)CC1)c1cnc2cc(C3CC3)ncc2c1
InChIKey: FFNXMEXDSZNWMU-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.45, ALogP 3.5, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)nc2)c2ncccc2c1
InChIKey: DFRAPHVFURUQSM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): Cc1cc(=O)c2c(OCC(O)COCC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIKey: IKPDCTPBFIIQRF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to perform the following steps:a. Add 3.5 ul cells plus 3.5 ul external buffer to wells of Quattro Patch Plateb. Circulate amphotericin B and internal buffer onto cellsc. Apply the following voltage protocol: Pulse 1: 15 mV for 300 milliseconds (ms), followed by Pulse 2: −120 mV for 400 ms, then Pulse 3: −15 mV for 400 ms, and finally Pulse 4: −120 mV to 40 mV over 500 ms (this is a voltage ramp).d. Measure magnitude of inward potassium current at time point between 1200-1220 ms from start of Pulse 1 (i.e. during the voltage ramp phase).e. Add 3.5 ul of diluted compounds (or DMSO) to wells and repeat steps c-d (final compound concentrations are 50 uM to 0.1 uM, for potent compounds 0.5 uM to 0.01 uM and each concentration is tested in quadruplicatei.e. in 4 separate wells).f. The difference between current magnitude pre vs. post-compound gives a measure of GIRK1/4 inhibition.7. Data analysis:IC50 values are calculated by plotting the percentage of current inhibition (normalized to the DMSO-only control) as a function of compound concentration using standard data analysis software.
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 503.77, ALogP 2.76, HBA 8, HBD 3, PSA 114.04, QED 0.41
Compound (SMILES): CC1(C)CCc2c(ccc3c2O/C(=C\c2ccccc2)C3=O)O1
InChIKey: HTCWGIACIFWSDJ-ATVHPVEESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS expression in LPS-induced mouse RAW264.7 cells
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 306.36, ALogP 4.41, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): CN1CCC[C@@H](N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C1=O
InChIKey: MGEVBIDQMYTWFL-ZHALLVOQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human DPX2 co-expressing luciferase reporter gene incubated for 24 hrs by luciferase assay
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 458.62, ALogP 4.62, HBA 4, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): CCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: YGQSDNLCIHWEMD-NEPJUHHUSA-N
Target: Aminodeoxyfutalosine nucleosidase (SINGLE PROTEIN), Helicobacter pylori (strain J99 / ATCC 700824) (Campylobacter pylori J99)
UniProt: Q9ZMY2
Assay: Inhibition of Helicobacter pylori MTAN assessed as dissociation constant
Measurement: Kd < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 321.45, ALogP 1.48, HBA 6, HBD 3, PSA 91.06, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)C(NC(=O)C(C)c1ccc(CC(C)C)cc1)C(C)C)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JJNNHTVFAVRIPN-ZJWNILRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 680.93, ALogP 7.14, HBA 6, HBD 2, PSA 92.26, QED 0.18
Compound (SMILES): CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)o2)C[C@H]2C[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: QWJJLTADMMYRIP-UZGXRSSZSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCB (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 646.75, ALogP 7.87, HBA 7, HBD 2, PSA 93.25, QED 0.2
Compound (SMILES): Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc3cc2F)cn1
InChIKey: SZURKEABSBIIMJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.56, ALogP 4.07, HBA 10, HBD 1, PSA 106.77, QED 0.43
Compound (SMILES): O=C(Cc1csc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cccnc2)cc1
InChIKey: FWXMQLACYUZBOZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.51, ALogP 3.29, HBA 6, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-BSYVCWPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNCCCCCCCCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21
InChIKey: VLYIIJVXJVEICJ-CZUNFGTBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 812.46, ALogP 6.21, HBA 9, HBD 3, PSA 148.07, QED 0.1
Compound (SMILES): CC1=C(c2ccccc2)C1C(=O)NC(CC1CC1)c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: NYANAXWPSYADRZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using MDA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 mins by FRET analysis
Measurement: IC50 = 76790 nM (pChEMBL 4.119999885559082)
Descriptors: MW 453.46, ALogP 5.82, HBA 4, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): CCCCNc1nc(N)nc(C)c1Cc1cc(CC(=O)OC)ccc1O
InChIKey: RUFSKWZCEBXHCJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.44, ALogP 2.59, HBA 7, HBD 3, PSA 110.36, QED 0.49
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(F)c(F)c5)CC4)c3)n2)cn1
InChIKey: UVXXPAWPKIVYJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 13925 nM (pChEMBL 4.860000133514404)
Descriptors: MW 476.53, ALogP 5.68, HBA 6, HBD 0, PSA 64.28, QED 0.34
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1
InChIKey: HUESDICJTDCQLW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 450.59, ALogP 3.62, HBA 8, HBD 3, PSA 97.13, QED 0.43
Compound (SMILES): O=[N+]([O-])C1=Cc2ccc(Cl)cc2OC1C(F)(F)F
InChIKey: UJYRFDZPGMGJGU-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.6, ALogP 3.28, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): O=C(Nc1cnccc1N1CCCCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: QMPGWYFQWWEQDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 365.44, ALogP 3.07, HBA 5, HBD 2, PSA 87.22, QED 0.85
Compound (SMILES): CCCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCCNC(=O)[C@H](NC(=O)c2ccc(NN)nc2)CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CAWKIUQLKQSRMD-GYFGTUTMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity to human CCK2R expressed in human A-431 cells
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1201.35
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2C=O)cc1
InChIKey: WXYPLWUTXUKWKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 30 secs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 372.36, ALogP 1.91, HBA 7, HBD 1, PSA 138.19, QED 0.41
Compound (SMILES): C[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: XLOBFEKJZJYISQ-IGNZVWTISA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at human mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.44, ALogP 2.76, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): COc1cc2c(Nc3ccc(-c4ccccc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: QTJMEDNUGCFIPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 454.57, ALogP 5.77, HBA 6, HBD 1, PSA 59.51, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3cc(C)nc(N4CCCC4)n3)CC2)c1
InChIKey: QAPMGKIOGRLJSX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.48, ALogP 2.66, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2c(o1)CCN(C)C2
InChIKey: ZKNUVWQQURTECR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 304.39, ALogP 4.3, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccn(C)c2)cc1
InChIKey: WPRVPGYUYHNTCD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 529.65, ALogP 4.05, HBA 7, HBD 2, PSA 114.15, QED 0.36
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nnc(Sc2c(F)cncc2Cl)s1
InChIKey: UNGJLVRXCPJBNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.92, ALogP 3.89, HBA 8, HBD 1, PSA 101.91, QED 0.64
Compound (SMILES): Cc1ccc2cc(CNc3nc(C)cs3)n(/N=C/c3ccc(O)cc3)c(=O)c2c1
InChIKey: KKQQGIHUQYHYHE-BHGWPJFGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin) using (H-Gly-Pro-AMC) as substrate
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 404.5, ALogP 4.27, HBA 7, HBD 2, PSA 79.51, QED 0.49
Compound (SMILES): CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(Cc5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1
InChIKey: QZDJQLZEUSEOLT-XXBNENTESA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 539.13, ALogP 4.87, HBA 9, HBD 1, PSA 86.45, QED 0.43
Compound (SMILES): CCCCC1Oc2ccccc2C1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1
InChIKey: UKQKJUSVAXXPCW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of Halo-tagged KDM5A PHD3 domain (unknown origin)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 662.37, ALogP 6.68, HBA 3, HBD 0, PSA 35.53, QED 0.12
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)nc2cnccc12)C(N)=O
InChIKey: CQZXCWWMMNVIFZ-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.47, ALogP 4.65, HBA 5, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: FCJWBZFNRDSZHR-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.5, ALogP 5.15, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): C=CC(=O)NCC(=O)Nc1ncc(NC(=O)c2cc(C)cc(NC(=O)c3cccc(C)c3)c2)cn1
InChIKey: FJZGMVSVUJSVBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 472.51, ALogP 2.84, HBA 6, HBD 4, PSA 142.18, QED 0.37
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5ccccc5F)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: CYDYWAYVIILVQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.63, ALogP 3.83, HBA 10, HBD 2, PSA 104.34, QED 0.33
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: IQJPWAAWPFBLPZ-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.44, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](C)CO)OC(=O)CCCCCCCCCCC
InChIKey: HZJFHOLROXOUAS-FRXPANAUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 616.95, ALogP 6.84, HBA 8, HBD 3, PSA 127.95, QED 0.06
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: BHWGZPATDOVSCG-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 564.52, ALogP 3.06, HBA 10, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2sc3nc(-c4ccc(Cl)cc4)cc(-c4cccs4)c3c2N)cc1
InChIKey: YBGWDAGTANJKFP-IPPBACCNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 503.05, ALogP 7, HBA 6, HBD 2, PSA 80.37, QED 0.2
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2ccc(C(=O)O)nc2)C1
InChIKey: QUVPOSVIRFCJAT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.43, ALogP 7.37, HBA 7, HBD 1, PSA 107.04, QED 0.24
Compound (SMILES): COc1nc(Nc2ccc3[nH]ncc3c2)nc(N2CCNCC2)n1
InChIKey: UDPFZGAUIUWSOR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human recombinant ROCK2 using 5FAM-AKRRRLSSLRA-COOH as substrate preincubated for 10 mins followed by substrate addition in presence of ATP and measured after 45 mins by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.36, ALogP 0.91, HBA 8, HBD 3, PSA 103.88, QED 0.65
Compound (SMILES): C=CN1C(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)C1Cc1ccccc1
InChIKey: XQQJZWBRHMXQHH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 379.42, ALogP 1.73, HBA 4, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): C/C=C/n1c(=O)c2cnc(Nc3ccc(CN4CCOCC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: XGBGLGGARORZSJ-UUILKARUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 3633 nM (pChEMBL 5.440000057220459)
Descriptors: MW 501.59, ALogP 3.27, HBA 10, HBD 2, PSA 110.33, QED 0.4
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): CN(C)c1ccnc(CNCCS(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIKey: HIENGOPJSIAKHL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using (FAM)-labeled fluorescent peptide-RHKK(Ac)LM by electrophoretic mobility shift assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.64, ALogP 6.22, HBA 3, HBD 1, PSA 28.16, QED 0.31
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: HFFADMHWQJFFDM-WTKKUULGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): O=C(CCCCCN1CC(=O)N2[C@H](c3ccc(Br)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O)NO
InChIKey: SKKVUVSMTPERBW-PXDATVDWSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.43, ALogP 3.68, HBA 4, HBD 3, PSA 105.74, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CCC/C=C/CCC[C@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)(C)C)NC1=O
InChIKey: PTTXCFCMLBOEEZ-XLHVDBRGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta catenin (unknown origin) assessed as dissociation constant by VP-ITC method
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2288.64
Compound (SMILES): Cn1cc(Br)cc1C(=O)NC[C@@H]1[C@@H](CNC(=O)c2ccc(Br)[nH]2)CC2N=C(N)NC2[C@H]1c1c[nH]c(N)n1
InChIKey: ILGXOKKVNYCADF-CKFRAZHBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 636.35, ALogP 1.42, HBA 8, HBD 7, PSA 184.03, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C=Cc1cc(OC)ccc1C2/C=C1\SC(=O)NC1=O
InChIKey: XSRQDJAXRQZHDJ-ODLFYWEKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of recombinant Aldose reductase in rat lens using D,L-glyceraldehyde as substrate in presence of NADPH measured after 4 mins by spectrophotometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.44, ALogP 4.19, HBA 5, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: GYLQBOZRIDQRRF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 (unknown origin) using biotinylated histone H4 peptide (1 to 21 residues) containing KAc (K5/8/12/16Ac) by chemiluminescent alpha screen binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 527.67, ALogP 4.24, HBA 8, HBD 3, PSA 102.49, QED 0.42
Compound (SMILES): COC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIKey: IDWVJUDMICOXRA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 388.42, ALogP 3.92, HBA 5, HBD 1, PSA 77.52, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)C(c1cc2c(C)cc(C)cc2[nH]c1=O)c1nncn1CC1CCCO1
InChIKey: PJNFTAQSCIBBHO-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in Sprague-Dawley rat erythrocyte incubated for 6 min by erythrocyte osmotic lysis based high-throughput screening assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.61, ALogP 4.53, HBA 6, HBD 1, PSA 76.04, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: KLWQRKNCYXQRGD-ZDUSSCGKSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to full length Influenza A virus PB2 cap-binding domain assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.38, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.63
Compound (SMILES): CN(C)C(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCCF
InChIKey: YHCWSYQPYOWLRT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 148.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 422.48, ALogP 2.62, HBA 7, HBD 1, PSA 93.65, QED 0.59
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)C1c1ccncc1
InChIKey: WOTUHAJNRNHMHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): O=C(O)/C(=N\Nc1ncc(-c2ccc(Cl)c(Cl)c2)s1)c1ccccc1[N+](=O)[O-]
InChIKey: MVJZGVTUJQAVFI-QNGOZBTKSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Binding affinity to EIF4E (unknown origin) by fluorescence polarization assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.26, ALogP 4.93, HBA 7, HBD 2, PSA 117.72, QED 0.32
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: KHEPRHNLTBJKJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells by DMR assay
Measurement: EC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 776.57
Compound (SMILES): CCc1c(-c2ccc(=O)[nH]c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: DDETYPQKWXVNMF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 307.35, ALogP 2.95, HBA 4, HBD 3, PSA 92, QED 0.69
Compound (SMILES): CCCCN1CCN(Oc2cc3nccc(Oc4ccc(NS(=O)(=O)c5cc(F)ccc5F)cc4F)c3cc2OC)CC1
InChIKey: RGDDKAFOFBAGKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 616.66, ALogP 5.97, HBA 8, HBD 1, PSA 93.23, QED 0.22
Compound (SMILES): NCc1c(-c2ccc(Cl)cc2Cl)nc2ccccn12
InChIKey: AFFAHWOICGPNQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-Gly-Pro-aminomethylcoumarin as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 292.17, ALogP 3.77, HBA 3, HBD 1, PSA 43.32, QED 0.78
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
InChIKey: SXWBXNABIUBURE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha incubated for 22 to 24 hrs by luciferase assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 389.35, ALogP 5.82, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(ON=C(c3ccccc3)c3ccccc3)cc2)cc1
InChIKey: HBNAERVUVBMDAZ-KGENOOAVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 6.42, HBA 4, HBD 0, PSA 47.89, QED 0.14
Compound (SMILES): CC1CCC(Nc2ncnc3[nH]ccc23)CN1C(=O)CNc1cc(Cl)cc(Cl)c1
InChIKey: HISKYBYGRUVPQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.34, ALogP 4.17, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3c(ccc(O)c3Br)C[C@H]1[C@H]2C
InChIKey: DOUQADGXCVUBSK-FRIZHTMISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane assessed as inhibition constant
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4cc[nH]c4c3)n2)ccc1N(C)CCN(C)C
InChIKey: HQXBDRFBFAACQK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 549.48, ALogP 5.33, HBA 7, HBD 4, PSA 101.21, QED 0.2
Compound (SMILES): O=c1ccc2c(N3CCCN(CCCCOc4ccc5ccnn5c4)CC3)ccc(O)c2[nH]1
InChIKey: RGAXRFLOVCZZNS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor assessed as inhibition constant
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 447.54, ALogP 3.25, HBA 7, HBD 2, PSA 86.1, QED 0.42
Compound (SMILES): Cc1cc(C(=O)NCC(=O)O)ccc1S(=O)(=O)N1CCC(c2ccccc2)CC1
InChIKey: UJVZLGWUMIMYJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 416.5, ALogP 2.38, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): CC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: SWTXMRBXBXXFDD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.58, ALogP 5.17, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): CS(=O)(=O)n1c(CO)c(C(=O)O)c2ccccc21
InChIKey: WTCBASIOGKSKHR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 269.28, ALogP 0.64, HBA 5, HBD 2, PSA 96.6, QED 0.85
Compound (SMILES): C#CCOc1cccc2oc(=O)ccc12
InChIKey: XWFITGVIMAVRMA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 200.19, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc3ccc(COCc4cn(Cc5ccc(C(=O)O)cc5)c(-c5ccc(Cl)s5)n4)cc3c2)no1
InChIKey: LYUAXJYMYDPGRN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 571.06, ALogP 7.24, HBA 8, HBD 1, PSA 103.27, QED 0.2
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2ccc3[nH]c(=O)c(C)nc3c2)c1
InChIKey: NTHOMAWDACELMB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 471.49, ALogP 4.73, HBA 5, HBD 2, PSA 101.15, QED 0.42
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-MDASCCDHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant incubated for 120 mins in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC(C)(Oc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: IDVAHNIRYPBXEW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.45, ALogP 4.86, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(Nc2ccccc2)cc1
InChIKey: CSAKPDAUAYJLDY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.4, ALogP 4.76, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCNCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: POIIDLJXIAHDFT-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1002.76
Compound (SMILES): Cc1ccc2c(c1)/C(=N\O)C(=O)N2CCCC(=O)NO
InChIKey: KELKPUOPDHOTMT-NTCAYCPXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 277.28, ALogP 0.81, HBA 5, HBD 3, PSA 102.23, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(N3CC(CN4CCCC4)C3)c3nonc3c2)cc1
InChIKey: GLBFGKUUMDHISU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of Amyloid beta (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 390.53, ALogP 4.72, HBA 5, HBD 0, PSA 45.4, QED 0.64
Compound (SMILES): Cc1c(O)c(=O)ccn1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: GLYIJXKREAPDJO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.41, ALogP 2.72, HBA 5, HBD 1, PSA 54.7, QED 0.83
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCN1CCN(C2CC2)CC1
InChIKey: YGINIWPUZQYMJB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.52, ALogP 4.07, HBA 4, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3ccc4c(C(F)F)cc(=O)oc4c3)n2)cc1
InChIKey: IFBPGKPMGHFAPD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 425.4, ALogP 4.13, HBA 8, HBD 2, PSA 116.16, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: HHCZFHVWMCIUJH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.44, ALogP 3.67, HBA 4, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2nc(C)c3cc(C)ccc3n2)c1=O
InChIKey: QFTPYPUUVNUVMX-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.53, ALogP 1.57, HBA 8, HBD 1, PSA 99.04, QED 0.63
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3cccc(=O)[nH]3)cc2)c1OC
InChIKey: SOOQJDKXRDLRTB-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 dependent IFNalpha-stimulated STAT3 phosphorylation in human Jurkat cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 553.58, ALogP 3.54, HBA 8, HBD 5, PSA 167.2, QED 0.21
Compound (SMILES): O=C(O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PZEJDZJLCPRZON-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal his-tagged human recombinant LSD1 using 10-acetyl-3,7-dihydroxyphenoxazine as substrate measured for 30 mins by multiplate reader analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.84, ALogP 5.52, HBA 3, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1
InChIKey: UPOAQXLHGDPVCX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microtitre plate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.4, ALogP 5.44, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): C/C(=C/C(=O)Nc1nccs1)Nc1ccc(Cl)cc1
InChIKey: FZOUGCQOKXNQML-HJWRWDBZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 293.78, ALogP 3.75, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CCCCS(=O)(=O)N(c1ccc2c(c1)CCCN2C(=O)c1ccco1)S(=O)(=O)CCCC
InChIKey: NHKIBQLDANKHOI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.62, ALogP 3.94, HBA 6, HBD 0, PSA 104.97, QED 0.51
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1
InChIKey: PQTLRNICONIUQW-OAHLLOKOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.53, ALogP 4.46, HBA 5, HBD 3, PSA 100.87, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: WMCRINFSROJMPG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 507.55, ALogP 3.95, HBA 9, HBD 1, PSA 113.44, QED 0.43
Compound (SMILES): O=c1[nH]c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc12.[Na+]
InChIKey: SKECNAFRYHASNA-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 375000 nM (pChEMBL 3.430000066757202)
Descriptors: MW 318.31, ALogP 1.77, HBA 5, HBD 2, PSA 109.35, QED 0.71
Compound (SMILES): CN1Cc2c(ncnc2N2CCC(NS(N)(=O)=O)CC2)NC1=O.Cl
InChIKey: BIJDXKKTECXBRW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.4, ALogP -0.78, HBA 6, HBD 3, PSA 133.55, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O)cc1
InChIKey: BNGBOJVHKLUMFE-CMDGGOBGSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of human full length FTO expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells using 3-methylthymidine as substrate incubated for 1 hr by HPLC analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 381.43, ALogP 2.37, HBA 4, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): C[C@H](O)[C@@H](N)C(=O)NNC(=O)[C@@H](CC(N)=O)NC(=O)N[C@H](CO)C(=O)O
InChIKey: FKJKTVOPJBTSNZ-LENIQADQSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of PD-L1 in mouse splenocytes assessed as increase in INFgamma release
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.34, ALogP -5.17, HBA 8, HBD 9, PSA 246.2, QED 0.17
Compound (SMILES): C[C@H](N)C(=O)[C@H]1CC(CCCB(O)O)[C@@](N)(C(=O)O)C1
InChIKey: SYJXQZJUSXYZPO-OZFQHSNDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 286.14
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)ncc2C)CC1
InChIKey: MOZSKHKHOQNLIT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.48, ALogP 2.66, HBA 5, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): C[C@H]1Nc2ccc3ncc(n3n2)C(=O)NC2(CC2)COc2ccc(Cl)cc21
InChIKey: XOPQBQVVNVOWQA-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 383.84, ALogP 3.21, HBA 6, HBD 2, PSA 80.55, QED 0.62
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Cl)cc2)n1
InChIKey: JCWYQRYUDAIGKI-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as effect on intracellular 2-HG level incubated for 48 hrs by LC/MS/MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.85, ALogP 4.28, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CC(C)(C)C(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIKey: ZXWVNDVNFAUGTO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 23 to 45 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 2.75, HBA 6, HBD 1, PSA 79.84, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)cc2)n1
InChIKey: OTRAAMBBLCVLFI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH using 3-PG as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.51, ALogP 3.24, HBA 7, HBD 4, PSA 149.96, QED 0.34
Compound (SMILES): C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(OC(=O)c6ccc(F)cc6)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JVGGNCFYSSWGEF-BDFBTMKGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate reader method
Measurement: EC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 610.77, ALogP 8.23, HBA 5, HBD 0, PSA 69.67, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccccc4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: GSAGFLSLILSDJP-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 420.52, ALogP 5.07, HBA 5, HBD 2, PSA 86.17, QED 0.48
Compound (SMILES): Cl.Cl.N=C(N)N/N=C\c1ccc(-c2cc(-c3ccc(/C=N\NC(=N)N)cc3)[nH]n2)cc1
InChIKey: QINDROJWBBGDDK-MLBBSRCHSA-N
Target: Acid-sensing ion channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78348
Assay: Inhibition of human ASIC1a in HEK293 cells assessed as inward proton-gated current at pH 6.0 incubated with compound followed by PcTx1 addition by patch-clamp electrophysiology
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 388.44, ALogP 1.38, HBA 5, HBD 7, PSA 177.2, QED 0.19