lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C[N+]2=C(C[C@@H]1/C(=C\OC)C(=O)OC)c1[nH]c3cccc(OC)c3c1CC2
InChIKey: LRKSTCBIGUUOED-DCHMLSIZSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125]IBNtxA from mouse MOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.5, ALogP 3.28, HBA 4, HBD 1, PSA 63.56, QED 0.36
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NPNQUIGAVYTZLM-ZLXRDAIVSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 447.62, ALogP 4.34, HBA 5, HBD 2, PSA 106.69, QED 0.59
Compound (SMILES): Cc1ccc(CN2c3ccccc3N(C(N)=O)CC2(C)C)cc1
InChIKey: VCDISPKNVNKVLM-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.41, ALogP 3.68, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)Cc2ccc(cc2)OCCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XVWGRRGMXRUJIZ-UDFCJKPSSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q15465
Assay: Binding affinity to Shh (unknown origin) assessed as dissociation constant
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1633.84
Compound (SMILES): O=C(c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIKey: LGKLGEAOVKHAOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 527.61, ALogP 8.57, HBA 6, HBD 0, PSA 76.34, QED 0.12
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nc(N)nc(Nc4ccc(C(C)C)cc4)n3)ccc12
InChIKey: DDJKBQBXLCNXBZ-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 417.47, ALogP 4.31, HBA 8, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): NC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1coc(-c2ccc(F)cc2)n1
InChIKey: JQEOOJUFYJLQHN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.38, ALogP 2.38, HBA 7, HBD 2, PSA 125.27, QED 0.68
Compound (SMILES): Cn1cc(-c2ccncc2)c(OCCCc2ccc3ccccc3n2)n1
InChIKey: PIWOBVZONLAKRG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.42, ALogP 4.04, HBA 5, HBD 0, PSA 52.83, QED 0.5
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(C(=O)/C=C/c3ccc(CN4CCOCC4)c(O)c3)cc2)c(F)c1
InChIKey: QYEIJRUJLQMOMG-UUILKARUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 503.57, ALogP 5.2, HBA 6, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): Cc1cncc2cccc(SN3CCCNC[C@H]3C)c12.Cl.Cl
InChIKey: IDFDEUWCTAMRCT-FFXKMJQXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by Kinase-glo Luminescent Kinase Assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.43, ALogP 3.23, HBA 4, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CCOc1ccncc1NC(=O)c1ccnc(NC(=O)C2CCC2)c1
InChIKey: DVUFESKYOOBJLS-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 340.38, ALogP 2.87, HBA 5, HBD 2, PSA 93.21, QED 0.84
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(CO3)N=C(N)C[C@H]2C(F)(F)F)c1
InChIKey: QXBFTWSGJHVMLE-IEBWSBKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 454 residues) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 371.36, ALogP 3.65, HBA 4, HBD 1, PSA 60.5, QED 0.78
Compound (SMILES): CCCCOc1ccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1C(C)(C)C
InChIKey: JVRUTKCYTQLVGL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): O=c1cc(Cn2cc(COc3cccc(Cl)c3)nn2)occ1O
InChIKey: FPPFVSJJZNLCPB-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.73, ALogP 2.22, HBA 7, HBD 1, PSA 90.38, QED 0.77
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(O/N=C(\C)c3cccc4ccccc34)cc2)c1
InChIKey: UBFCJFYFVUYBRC-JSDBNSJWSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 421.5, ALogP 6.55, HBA 4, HBD 0, PSA 47.89, QED 0.15
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(N(C)C)c(C(C)(C)C)c3)c2C)c1
InChIKey: AGTWASKRGYRVIJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 437.54, ALogP 4.21, HBA 7, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCc2nc(NCc3cc(=O)c(O)co3)sc2C1)c1cc(Br)c(Br)[nH]1
InChIKey: AGUZQNDLLPHGDQ-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 544.23, ALogP 3.55, HBA 7, HBD 4, PSA 120.25, QED 0.39
Compound (SMILES): Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4F)CC3)nc12
InChIKey: MCAWFUYZZSJUAF-VRTOBVRTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 360.43, ALogP 4.93, HBA 3, HBD 1, PSA 36.36, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)NC)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CJBTZXPQQMMWAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGR-induced EGFR phosphorylation in human A549 cells pretreated for 2 hrs followed by EGF stimulation by immune assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 582.71, ALogP 4.28, HBA 9, HBD 3, PSA 116.65, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)c2ccc(N3CC=CC3)cc2)ccc1Cl
InChIKey: XLRCVJKITUYIQI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 362.84, ALogP 2.59, HBA 4, HBD 1, PSA 80.47, QED 0.67
Compound (SMILES): CC(C)CN1C[C@H](c2ccc(Cl)cc2Cl)Oc2ccc(C(=O)O)cc21
InChIKey: MJRWHAZXYGFMKD-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of TAMRA-labeled BIM-BH3 peptide binding to 6His-tagged human recombinant Mcl-1 (171 to 327 residues) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.27, ALogP 5.29, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1c1ccccc1
InChIKey: NYWRCTGUUZWRDE-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 467.46, ALogP 2.9, HBA 8, HBD 3, PSA 154.24, QED 0.28
Compound (SMILES): COc1cccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)c1
InChIKey: FMODWGAYNUFILH-UVTDQMKNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX-1 using arachidonic acid as substrate by ELISA
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 319.32, ALogP 1.09, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): O=C(NCc1ccc(-c2ccc(C(=O)O)cc2)o1)Nc1cccnc1
InChIKey: VGFGIODVJUMSGW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 using Ac-Glu-Thr-Asp-Lys(Dec)-AMC as substrate by fluorogenic based method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.34, ALogP 3.36, HBA 4, HBD 3, PSA 104.46, QED 0.66
Compound (SMILES): Cc1cnn(Cc2ccc(CNC(=O)c3cnnc(N4CC[C@]5(C4)OC(=O)Nc4ccc(Cl)c(F)c45)c3)cc2)c1
InChIKey: CPYHOWPMLKOTHZ-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Acetyl-K- P-R-AFC as substrate by fluorescence based analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 562.01, ALogP 4.42, HBA 8, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: ZLGHCLDUFHILPH-KBPBESRZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 491.5, ALogP 3.12, HBA 8, HBD 2, PSA 97.2, QED 0.44
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccc(Br)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: LLYVAHPAINOJJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.4, ALogP 5.01, HBA 5, HBD 1, PSA 87.21, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/COCc1cc(C)c(O)c(O)c1C=O
InChIKey: XULLVEPVSXDHNC-RIYZIHGNSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.41, ALogP 4.43, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QKQATROCTVAVJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 423.49, ALogP 3.4, HBA 6, HBD 2, PSA 105.22, QED 0.65
Compound (SMILES): CC(C)CCn1c(=O)[nH]c2ccc(NC(=O)C3CCN(C)CC3)cc21
InChIKey: DJXBAHFGDKAEAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.46, ALogP 2.66, HBA 4, HBD 2, PSA 70.13, QED 0.88
Compound (SMILES): CCCc1nc2c(NC(=O)CCN=[N+]=[N-])nc3ccccc3c2s1
InChIKey: HNLWEXGJFYQUPT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.41, ALogP 4.44, HBA 5, HBD 1, PSA 103.64, QED 0.41
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1ccccc1
InChIKey: DHLNIXDXGMLIEG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 481.36, ALogP 4.82, HBA 4, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN1CCCCC1
InChIKey: CKMOTWKYHIGXFY-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.74, ALogP 3.98, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): Cc1cn(-c2cccc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: QWQYAJITVTYYED-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.38, ALogP 3.79, HBA 4, HBD 1, PSA 68.17, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCN(C)Cc1ccc(O)cc1
InChIKey: PMPUNYZBCHYZRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 26860 nM (pChEMBL 4.570000171661377)
Descriptors: MW 380.49, ALogP 4.47, HBA 5, HBD 1, PSA 54.7, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccc1
InChIKey: IOTPTFGFVXPNIX-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 (unknown origin)
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 273.34, ALogP 2.24, HBA 6, HBD 2, PSA 85.95, QED 0.75
Compound (SMILES): c1ccc(-c2ccc(O[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)nn2)cc1
InChIKey: BGRDESOBNOVWPL-JTHBVZDNSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 3.62, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LEMPBGCFFWGHBZ-OPXMRZJTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 using Dnp-Pro-Cha-Gly-Cys(ME)-His-Ala-Lys(Nma)-NH2 as substrate preincubated for 0.5 hrs followed by substrate addition and measured after 6 hrs by fluorimeter analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.02, ALogP 6.02, HBA 4, HBD 1, PSA 74.68, QED 0.4
Compound (SMILES): N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YZJOCNGITLUBPN-UWVGGRQHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 344.24, ALogP 0.89, HBA 5, HBD 1, PSA 94.3, QED 0.86
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(Cl)cc4)[C@H](C(=O)NCCc4ccc(Cl)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(Cl)cc1
InChIKey: UFZBYPDTFDKKDT-AXRJLGSNSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 998.84, ALogP 7.11, HBA 6, HBD 4, PSA 157.02, QED 0.07
Compound (SMILES): C[C@]12CCC(=O)C=C1C=C(CCc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KASRJGUVAWHBSO-CVSNDOPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 1250.26 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.57, ALogP 5.45, HBA 3, HBD 1, PSA 60.16, QED 0.68
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1ccc(O)c(C=O)c1O2
InChIKey: MWHVFRJRBAIOLR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q08602
Assay: Inhibition of rat Geranylgeranyl transferase type-2 assessed as inhibition of Rab geranylgeranylation by fluorometric Rab prenylation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.28, ALogP 2.54, HBA 7, HBD 2, PSA 119.36, QED 0.5
Compound (SMILES): O=C(c1cccs1)c1sc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: AZESPIYPJKXODV-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 preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.47, ALogP 5.99, HBA 5, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1cccc(Cl)c1
InChIKey: CPHLBSLEWITPLT-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.99, ALogP 5.18, HBA 4, HBD 2, PSA 55.81, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc(CNCCCNC2CCCCC2)cc(CNCCCNC2CCCCC2)c1
InChIKey: GKHNQZAYCJLXCZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 147.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 459.68, ALogP 4.4, HBA 6, HBD 4, PSA 91.26, QED 0.18
Compound (SMILES): COc1ccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
InChIKey: RBVNERPDMZVXIP-FQEVSTJZSA-N
Target: Interleukin-33 (SINGLE PROTEIN), Homo sapiens
UniProt: O95760
Assay: Inhibition of human IL-33 incubated for 1 hrs by AlphaLISA assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 378.43, ALogP 5.2, HBA 5, HBD 0, PSA 68.75, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn2)C[C@H](C)N1C
InChIKey: CNAPQDLGQLPJHQ-GASCZTMLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.48, ALogP 2.73, HBA 7, HBD 1, PSA 78.76, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(C(=O)Nc2cnccc2N2CCC(F)(F)CC2)ccn1
InChIKey: GCQDVAUTFJHBKP-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 417.46, ALogP 3.95, HBA 5, HBD 2, PSA 87.22, QED 0.79
Compound (SMILES): O=C(CCCCCCN(Cc1ccc(-c2ccccc2)s1)Cc1ccc(-c2ccccc2)s1)NO
InChIKey: BNXKHSOCCRLCBI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 504.72, ALogP 7.6, HBA 5, HBD 2, PSA 52.57, QED 0.11
Compound (SMILES): N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2
InChIKey: REEKVEYVOMDHAS-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of IRS1 peptide-activated human recombinant SHP2 (Met1 to Leu525) expressed in Escherichia coli assessed as inhibition of dephosphorylation of 6,8-difluoro-4-methylumbelliferyl phosphate using DiFMUP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by DiFMUP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.55, ALogP 4.76, HBA 7, HBD 2, PSA 96.61, QED 0.42
Compound (SMILES): CCCOc1cc2ccccc2nc1N
InChIKey: KXSHLJDNGIMKQK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 202.26, ALogP 2.61, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(-c2nc(C)c3nnc4ccc(-c5ccnc(F)c5)cc4n23)c1
InChIKey: LAUDMPJASNSMFC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2A using [3H]-cAMP as substrate incubated for 30 mins by radiometric based liquid scintillation analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.85, ALogP 5.12, HBA 6, HBD 0, PSA 65.2, QED 0.38
Compound (SMILES): Cc1cnc(Nc2ccc(CN3CCN(C(C)C)CC3)cn2)nc1-c1ccc2scnc2c1
InChIKey: ZFAPXKAPLUYPFO-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 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 459.62, ALogP 4.73, HBA 8, HBD 1, PSA 70.07, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNc1ccc(C2=C(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCC)c3ccccc3C2(C)C)cc1)C(=O)NCC(=O)N[C@H](CO)C(=O)COCC(=O)NCCCOCCOCCOCCCN.[I-]
InChIKey: KDXSEYOZCWSISW-VQGMEJBUSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1706.32
Compound (SMILES): CC(CC(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1)n1cccc1
InChIKey: ATUJYSJYTRXFGL-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 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.45, ALogP 1.3, HBA 7, HBD 1, PSA 84.77, QED 0.72
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)sc2c1
InChIKey: ZOBZWMXSJGUWMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.49, ALogP 5.97, HBA 5, HBD 1, PSA 68.29, QED 0.4
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIKey: RXWBGONJVWQVFN-INIZCTEOSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.34, ALogP 3.8, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): Cc1nnsc1C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: VTWOYQKZNJIWEK-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.47, ALogP 3.24, HBA 8, HBD 1, PSA 80.66, QED 0.56
Compound (SMILES): C[C@]1(O)C[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)C1
InChIKey: JVSBSVAMPFUOHV-WJYNOGRTSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.36, ALogP 2.15, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): COc1ccc2c(c1)C(=O)C1(Cc3ccccc3C1)O2
InChIKey: DXZKRSOLMVQTMF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Binding affinity to CypB (unknown origin)
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.3, ALogP 2.81, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C(O)c1ccc(Cc2cnc(NC(=O)C(Oc3ccc(F)cc3F)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIKey: AJAHKYGEWAFNQW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as increase in maximal activation by measuring accumulation of NADH in presence of S0.5 of glucose and NAD by plate reader analysis
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 584.62, ALogP 5.41, HBA 7, HBD 2, PSA 122.66, QED 0.26
Compound (SMILES): CN(C)CC(=O)NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: PULXWADVAFWDGY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 3878 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.31, ALogP 4.02, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: NSOFCDRCUOJXMX-BQYQJAHWSA-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 = 60520 nM (pChEMBL 4.21999979019165)
Descriptors: MW 363.3, ALogP 3.68, HBA 5, HBD 1, PSA 81.16, QED 0.7
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2O[C@H]3CCCOc4cccc(c4)CC(=O)N[C@@H](C4CCCCC4)CN1C[C@@H]2O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: KOEJRJBVPQBUHW-YJLZAUHASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of Hepatitis C virus NS4A-NS3 protease by continuous assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 832.01, ALogP 3.43, HBA 11, HBD 4, PSA 190.7, QED 0.18
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)sc2c1
InChIKey: UUPMSTILXVGQLT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.49, ALogP 4.98, HBA 6, HBD 1, PSA 102.2, QED 0.36
Compound (SMILES): O=C1NC(=O)C2(CCCCC2)N1S(=O)(=O)c1ccc(Cl)s1
InChIKey: PZNRGZJUSHOGEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin) using D,L-glyceraldehyde as substrate incubated for 10 mins in presence of NADPH by UV-spectrophotometric assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 348.83, ALogP 2.34, HBA 5, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)OCc3ccccc3)C[C@@H]21
InChIKey: YVCYGQVRUNWVOI-VMXHOPILSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.5, ALogP 1.49, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): C[C@H]1SC(C)(C)[C@@H](C(=O)N[C@@H](CNC(=O)NCc2ccccc2)C(=O)O)N1S(=O)(=O)c1ccccc1
InChIKey: ZVQLKFJNEALOSW-LSTHTHJFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 534.66, ALogP 1.99, HBA 6, HBD 4, PSA 144.91, QED 0.38
Compound (SMILES): CCC[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIKey: PPXPMPKLRLKKOS-NSHDSACASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO/Galpha16 cells assessed as increase in calcium flux by FLIPR assay
Measurement: EC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 372.22, ALogP 1.94, HBA 3, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CC4CCC(C3)N4C)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: COFXFPVPWNJIDI-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 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.45, ALogP 4.01, HBA 6, HBD 0, PSA 59.98, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIKey: XBFZSSVCJZBCFQ-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 473.51, ALogP 3.85, HBA 6, HBD 2, PSA 118.48, QED 0.42
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c2ccccc12
InChIKey: RMGZJOOLYDJVIL-FWZZJMFBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE by ellman's method
Measurement: IC50 = 44740 nM (pChEMBL 4.349999904632568)
Descriptors: MW 538.6, ALogP 1.32, HBA 11, HBD 4, PSA 152.09, QED 0.16
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: SYKVPWJQFBMVRD-QGCDCVKKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.5, ALogP 3.59, HBA 7, HBD 1, PSA 90.45, QED 0.52
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCCC2)cc1OC
InChIKey: AOWRFMVVWKQFDF-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 427.59, ALogP 3.53, HBA 7, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): O=C(/C=C/c1csc2ccccc12)c1ccco1
InChIKey: NDBTZSDFGBFXTO-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human MAO-B using p-tyramine as substrate incubated for 15 mins by amplex red dye based microplate assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 254.31, ALogP 4.39, HBA 3, HBD 0, PSA 30.21, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc3c2ncn3Cc2ccc(C(=O)O)cc2)cc1
InChIKey: DZEBNYPEWYRFFP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.48, ALogP 5.75, HBA 3, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Fc1ccccc1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: REYRFODIOMJIFC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells measured after 5.5 hrs by steady-glo luciferase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.42, ALogP 7.41, HBA 5, HBD 0, PSA 50.86, QED 0.25
Compound (SMILES): Cc1ccc([C@@H](NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIKey: DIURRJOJDQOMFC-FSRLHOSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity against human RORgammat by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.59, ALogP 6.18, HBA 5, HBD 2, PSA 88.5, QED 0.28
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21
InChIKey: LWEBLWPFYINVNF-SFQUDFHCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human brain alpha-synuclein fibril
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 332.42, ALogP 4.73, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1Cc1c(Cl)n(Cc2cccs2)ccc1=O
InChIKey: IBQFWCCKOQVYQS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.3, ALogP 5.16, HBA 3, HBD 0, PSA 22, QED 0.59
Compound (SMILES): CN1CCN(CCOc2cccc3ccccc23)CC1
InChIKey: ARHNYWFGGRZJSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 270.38, ALogP 2.47, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)C
InChIKey: JJHNLDYWEQVDTJ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 366.42, ALogP 2.59, HBA 6, HBD 1, PSA 78.15, QED 0.68
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCNN1CCOCC1
InChIKey: GSLCAJUCTQRQGL-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 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.45, ALogP 3.13, HBA 5, HBD 1, PSA 27.74, QED 0.93
Compound (SMILES): CC(C)(O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: MCUQAEOAUMYNKH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.7, ALogP 4.61, HBA 7, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): COCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: LZZYJVMGDLEHFH-LLVKDONJSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.49, ALogP 3.11, HBA 10, HBD 0, PSA 102.16, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)CC1
InChIKey: WFMBBNNZNAMTGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 405.52, ALogP 2.13, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC(=S)Nc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JKDBKHTYLIFOGH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492, ALogP 5.36, HBA 5, HBD 2, PSA 72.36, QED 0.37
Compound (SMILES): CCCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: YEVBRPOMKYGJOB-WKOKONBOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 43954.16 nM (pChEMBL 4.360000133514404)
Descriptors: MW 328.5, ALogP 5.34, HBA 2, HBD 2, PSA 40.46, QED 0.79
Compound (SMILES): CCCc1nc2c(N)nc3ccc(-n4cc([Si](C)(C)C)nn4)cc3c2s1
InChIKey: IVXADAQUQILHTD-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.57
Compound (SMILES): Cc1cncn1CCCNC(=O)N(Cc1ccc(F)cc1)c1ccc2c(C)n(C)nc2c1
InChIKey: NVGLRRCLKNZCCB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 434.52, ALogP 4.33, HBA 5, HBD 1, PSA 67.98, QED 0.44
Compound (SMILES): CCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: DZGVLZWXVQKGCH-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 78570 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.77, ALogP 1.9, HBA 4, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ncc2cnc3[nH]ccc3c21
InChIKey: CXDIOBVQGQLUNH-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 322.37, ALogP 2.24, HBA 5, HBD 1, PSA 90.6, QED 0.78
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: RBTVVCSNMICWGE-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 670.86, ALogP 6.51, HBA 7, HBD 2, PSA 102.18, QED 0.11
Compound (SMILES): COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](OC(=O)C(F)(F)F)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C(C)=O)cc1
InChIKey: JPTIXUNDGZQYHQ-JBUSGDGESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 560.66, ALogP 6.7, HBA 5, HBD 0, PSA 68.2, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)CCNC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: HFVRGDZYGPOTOS-MBJURZOESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 652.88, ALogP 6.51, HBA 6, HBD 2, PSA 92.26, QED 0.19
Compound (SMILES): CC#CC(=O)NC1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: HWTDXEUQTVTOGP-XJDOXCRVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.54, ALogP 3.4, HBA 7, HBD 3, PSA 127.3, QED 0.38
Compound (SMILES): CC1=C[C@@]2(C)C(=CC1=O)C(Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BLSPBNOFGCSCTB-BWZJGJKZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 709.58 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.32, ALogP 4.63, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
InChIKey: RXWBGONJVWQVFN-MRXNPFEDSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.34, ALogP 3.8, HBA 5, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)c3c1c(nn3Cc1ccc([N+](=O)[O-])cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UYNSRKBUFVSFKD-SYEHWYHSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 657.66 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.54, ALogP 4.64, HBA 6, HBD 0, PSA 95.1, QED 0.5
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCOCCOCCNC(=O)CCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIKey: FIPFJWRNISQUKQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) using FITC-Ahx-GQVGRQLAIIGDDINR-CONH2 as substrate incubated for 4 hrs by fluorescence polarization competition assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 1286.82
Compound (SMILES): CN(CCO)c1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: SFNAUKBXAZQINA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.68, ALogP 3.86, HBA 7, HBD 2, PSA 102.84, QED 0.55
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OCOC(=O)C(C)(C)C)c(OC(C)=O)c1)C2
InChIKey: XNLZSZCQWICKAU-FZNHDDJXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of cGAMP-STING signaling pathway in human THP-1 cells assessed as increase in ISRE activation by measuring luciferase activation in presence of cGAMP by luciferase reporter gene assay
Measurement: EC50 = 7125 nM (pChEMBL 5.150000095367432)
Descriptors: MW 866.78, ALogP 4.99, HBA 20, HBD 0, PSA 255.16, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)[nH]c(=O)n3C)[C@@H](C)n2nnnc2N1C
InChIKey: KPJJXTGOQOXZMK-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.37, ALogP 0.78, HBA 8, HBD 2, PSA 113.73, QED 0.7
Compound (SMILES): CC(C)(C)c1ccccc1CNC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: ZDLBIHIQMNKKOJ-HNNXBMFYSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 300.41, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.79
Compound (SMILES): C[C@@H]1COCCN1c1ccncc1NC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: QCOOCCREMZWFAR-MRXNPFEDSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.47, ALogP 3.27, HBA 7, HBD 1, PSA 84.65, QED 0.55