lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(Br)c(OC)c4)nn32)CC1
InChIKey: SRXKFAPDNBKKAP-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NC1CCCCC1
InChIKey: CGQWWCSDVNCWKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 686.32, ALogP 7.07, HBA 5, HBD 1, PSA 53.4, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
InChIKey: NGKJYYMHPLWVQZ-AFPLUKJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate incubated for 20 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 3231 nM (pChEMBL 5.489999771118164)
Descriptors: MW 562.71, ALogP 5.16, HBA 4, HBD 1, PSA 68.88, QED 0.34
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCC4(CC3)CNC4)c2)CC1
InChIKey: ZBYHVYPWQNYAIA-ARIINYJRSA-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 assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 590.78, ALogP 5.49, HBA 6, HBD 2, PSA 66.07, QED 0.45
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCOCC4)cc3)nc12
InChIKey: DLBOKZWXIWPJSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.09, ALogP 4.06, HBA 9, HBD 2, PSA 120.78, QED 0.32
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(N4CCC4)ncc3c2)CC1
InChIKey: BHMUECUTVTXYNP-WKILWMFISA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.47, ALogP 2.29, HBA 6, HBD 2, PSA 91.24, QED 0.86
Compound (SMILES): Cc1csc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nc(C)sc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: USYJMLSZVSXXTA-WFKAVXFJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 509.06, ALogP 4.32, HBA 9, HBD 2, PSA 109.5, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCN(C)Cc1ccc(O)cc1
InChIKey: KIDBZORHLSMJNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE 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 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 352.43, ALogP 3.69, HBA 5, HBD 1, PSA 54.7, QED 0.63
Compound (SMILES): CC(C)OCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: NYEPNYINLRPMRE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (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 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 463.6, ALogP 2.67, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): COc1ccc(-n2ccc3c(Nc4ccc(OC)c(Cl)c4)ncnc32)cc1
InChIKey: HPZPCJZGKZXUKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 380.84, ALogP 4.83, HBA 6, HBD 1, PSA 61.2, QED 0.54
Compound (SMILES): COc1cc(C2CCN(C(=O)CO)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C3CCN(C(=O)CO)CC3)cc2OC)n1
InChIKey: HTIZUGMLLPZUBY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 672.71, ALogP 4.4, HBA 10, HBD 4, PSA 149.38, QED 0.24
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: NGSSPAPFVVRZPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 601.8, ALogP 4.65, HBA 8, HBD 0, PSA 78.22, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)CSC3
InChIKey: CXOABFVHRPYTSQ-VYFZMQNCSA-N
Target: Albumin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02770
Assay: Binding affinity to rat albumin by fluorescence polarization assay
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 3246.7
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4cccnc4)cs3)cs2)c1
InChIKey: HRGPKRYHYGFUSC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 387.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): Cl.O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1COCC2
InChIKey: SGWGAPZBWBNLGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 410.4, ALogP 1.91, HBA 7, HBD 0, PSA 68.42, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(O)CC(C1CCOCC1)O2)N1CCC(c2ccccc2)CC1
InChIKey: QVZNBPHVTRBKHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.59, ALogP 3.87, HBA 5, HBD 1, PSA 76.07, QED 0.75
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: ZHNRVEQMLCYMIK-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 617.47, ALogP 2.83, HBA 10, HBD 3, PSA 151.61, QED 0.28
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2)c(-n2cccc2)c1C)C(C)(C)C
InChIKey: JUKCYFVPWJSQPD-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.48, ALogP 3.29, HBA 6, HBD 1, PSA 78.15, QED 0.67
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1ccc(N2CCN(C)CC2)cc1
InChIKey: JLQZDTUCRKMTRW-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.38, ALogP 1.3, HBA 4, HBD 1, PSA 47.94, QED 0.89
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccc(-c5cncnc5)cc4)nn3)cc2)CCOCC1
InChIKey: WFGLKKYZDCKZGM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Ac-PLG-[2-mercapto-4-methylpentanoyl]-LG-OC2H5) as substrate measured upto 20 mins by microplate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 506.54, ALogP 2.22, HBA 10, HBD 2, PSA 149.19, QED 0.3
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2[nH]cc(-c3ccccc3)c2c1
InChIKey: UKQLVGFXHBZMFS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.37, ALogP 2.52, HBA 3, HBD 2, PSA 79.03, QED 0.78
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1F
InChIKey: IKRJLPKZSSWBHH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503, ALogP 5.5, HBA 4, HBD 1, PSA 75.71, QED 0.5
Compound (SMILES): O=c1c2cncn2c2c(Cl)cc(Cl)cc2n1Cc1cccnc1
InChIKey: KNURUKDSCWMMSN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.19, ALogP 3.4, HBA 5, HBD 0, PSA 52.19, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)OC1CC2CCCC(C1)N2CCCCCCCCCCS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: NFAICZMVPYUPBT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]RHM-1 from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 677.95, ALogP 8.75, HBA 7, HBD 1, PSA 88.18, QED 0.15
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: MYYNESYILJSLRM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.49, ALogP 4.66, HBA 5, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): NC[C@]1(c2ccsc2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
InChIKey: NNHSFUJHEDZYGF-GTQRCTGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.42, ALogP 4.74, HBA 6, HBD 2, PSA 83.72, QED 0.45
Compound (SMILES): C=C(C)[C@@H]1CCC(CO)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: ZELUXPWDPVXUEI-ZWKOTPCHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]HU-243 from CB2 receptor (unknown origin) extracted from green monkey COS-7 cell membrane assessed as inhibition constant incubated for 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.47, ALogP 4.82, HBA 3, HBD 3, PSA 60.69, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C)C(C)(C)C
InChIKey: ZSBAWHVOPVETKP-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.94, ALogP 3.52, HBA 5, HBD 2, PSA 80.95, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(NC(C)=O)c(C(C)(C)C)c3)c2C)c1
InChIKey: WXTYBYNTGUMSBE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.53, ALogP 4.1, HBA 7, HBD 2, PSA 107.37, QED 0.58
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@H]1[C@H]2C
InChIKey: SHBWFWVQWMKEMZ-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 in presence of haloperidol measured for 120 mins by scintillation counting analysis
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 287.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): N#Cc1cn(CCc2ccccc2)c2c(N3CCN(CCc4c[nH]c5ccccc45)CC3)ncnc12
InChIKey: MCALTFNNQVBTNB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 475.6, ALogP 4.39, HBA 6, HBD 1, PSA 76.77, QED 0.38
Compound (SMILES): CC(C)(O)[C@H]1CC2(C[C@H](NC(=O)c3cnc4nc(C5CC5)ccc4c3)C2)C1
InChIKey: WLMQWGKJPSXGSJ-VHPWLNBFSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.48, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: XGYTZLCMKMZKDJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)c3)n2)cn1
InChIKey: IHIQYDMXXQKQSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.54, ALogP 6.42, HBA 6, HBD 0, PSA 64.28, QED 0.29
Compound (SMILES): N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: RLPKENIQQACFGX-GOSISDBHSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.14
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3c(F)cccc3F)n2)cc(N2CCCC2=O)c1
InChIKey: HPFRLIWIGMCXHK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.48, ALogP 3.4, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: DVBUAOJHKNRIQS-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 441.56, ALogP 3.04, HBA 7, HBD 2, PSA 117, QED 0.65
Compound (SMILES): O=C(c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1)N1CCS(=O)(=O)CC1
InChIKey: SWTTZUZTQQZOOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 468.37, ALogP 3.38, HBA 8, HBD 0, PSA 110.48, QED 0.5
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CO
InChIKey: FYMFMPRTZSPHDV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.27, ALogP 5.17, HBA 4, HBD 1, PSA 50.42, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: KCNKCIVFMRBBHQ-NBXQFYRJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 4476.03
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ncccc5c4)n3)cc2)CC1
InChIKey: XCKNXFDIDBDRKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.41, ALogP 5.03, HBA 7, HBD 2, PSA 69.21, QED 0.41
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)COC4)cc3)cn12
InChIKey: JXORYUCIOICGOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 296.33, ALogP 1.82, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
InChIKey: KTYWNUWPRNQPLS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRP using ATP substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen microplate reader analysis
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.47, ALogP -0.34, HBA 11, HBD 2, PSA 162.87, QED 0.39
Compound (SMILES): Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21
InChIKey: LQLYIUVXYYAOKA-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.35, ALogP 1.13, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): C[C@H]1CCN(C(=O)CC#N)C[C@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-SWLSCSKDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): COCCCN1CCC(c2nc(-c3nn(C(C)C)c4ccccc34)no2)CC1
InChIKey: TYWMQHGBVMHQTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): O=C(c1cccnc1Cl)N(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIKey: CJJTVPXKJCZYFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin)
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
Descriptors: MW 500.99, ALogP 4.92, HBA 6, HBD 2, PSA 112.49, QED 0.27
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: IMAMZGOYNNFNBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 388.51, ALogP 4.42, HBA 5, HBD 1, PSA 84.42, QED 0.81
Compound (SMILES): CCC(=O)N(CCN1CCC(N(C)Cc2ccccc2)C1)c1ccccc1
InChIKey: OWEZLUIWVUKMPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.52, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GYLKBTRUQMSHSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 470.62, ALogP 4.48, HBA 4, HBD 3, PSA 87.46, QED 0.4
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
InChIKey: FIMFLRRTLMJCKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 15 mins by HTRF assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 514.63, ALogP 4.7, HBA 9, HBD 1, PSA 84.75, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1
InChIKey: YYQPWCZIULWLQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 385.45, ALogP 2.91, HBA 6, HBD 3, PSA 108.48, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: RDNCXCMHGHXQNH-IZZDOVSWSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 308.38, ALogP 2.75, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1cc2ccccc2[nH]1
InChIKey: MTIPREBHTHFJDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.76, ALogP 4.23, HBA 5, HBD 1, PSA 81.01, QED 0.56
Compound (SMILES): O=C(NCCc1ccccc1)c1cnn2c(-c3ccc(Cl)cc3)nc(NCCc3ccccc3)nc12
InChIKey: XHMWJKANNMHUAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 at 10 uM
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497, ALogP 5.07, HBA 6, HBD 2, PSA 84.21, QED 0.3
Compound (SMILES): Cc1nnc2n1N=C(c1ccccc1OCCNCCCNCCOc1ccccc1C1=Nn3c(C)nnc3SC1)CS2
InChIKey: POVQQXDQCONOIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 64.65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 618.79, ALogP 3.23, HBA 14, HBD 2, PSA 128.66, QED 0.2
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: NENULRCWGHEQNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.44, ALogP 4.04, HBA 2, HBD 1, PSA 27.63, QED 0.67
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN1CCCCC1
InChIKey: LULSSQQQKPYPOR-JRGCBEDISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.5, ALogP 3.7, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(C)c2[nH]c3cc(OC)c(OC)cc3c2c1CC
InChIKey: YIJHOBQVCMYCNA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.4, ALogP 3.78, HBA 5, HBD 1, PSA 73.44, QED 0.71
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: ZEIURZLYWZFVGC-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 assessed as reduction in PI4,5P2 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 HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(c5ccccn5)CC4)ncnc13)CCCC2
InChIKey: HOKJHROTLIWDND-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 359.44, ALogP 2.36, HBA 7, HBD 0, PSA 73.87, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4ccccc4F)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: SXAZBEJNROWUBQ-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCNC(=O)OCc1cn(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHOKSZPMJFZVOM-CXOSAIITSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1372.57
Compound (SMILES): COc1ccc(/C=C2/SC(=S)C(Nc3nc4c(cnn4-c4ccccc4)c(=O)n3-c3ccccc3)C2=O)cc1OC
InChIKey: VZFSDYNQLFGJKX-LFVJCYFKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as inhibition at 10 uM
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 581.68, ALogP 5.05, HBA 11, HBD 1, PSA 100.27, QED 0.21
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: ZIQABFNYIRETPN-GPDRCSLYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.58, ALogP 4.59, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: UCUVIFYGOBXXKX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin) in presence of ATP
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 354.36, ALogP 3.02, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): CCCCc1c(C(=O)O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: QENUTBGPDYEMED-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) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 371.46, ALogP 4.23, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=N)N.Cl
InChIKey: NNUMTYLUQASJLS-WPDLWGESSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.54, ALogP 3.45, HBA 3, HBD 5, PSA 102.36, QED 0.13
Compound (SMILES): O=C1N(Cc2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: GPQMTMACUICRFG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 396.45, ALogP 4.03, HBA 3, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2CCN(Cc3ccccn3)C(=O)[C@@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: JEWGZKROTZDNFF-XZOQPEGZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 448.5, ALogP 3.94, HBA 4, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): O=C(O)[C@@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIKey: CMINOYFQBBLFJK-XMMPIXPASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human whole blood assessed as inhibition of LTB4 formation preincubated for 10 mins followed by calcium ionophore A23187 addition and measured after 30 min by RIA/RP--HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.5, ALogP 5.95, HBA 3, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): O=[N+]([O-])C1=CCC(SCCCCCCO)c2nonc21
InChIKey: LYDJDASBXRVTGF-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of human GSTM2-2 expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 299.35, ALogP 2.42, HBA 7, HBD 1, PSA 102.29, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIKey: IHHZYAJUAFGRKM-YTIHOSAGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.48, ALogP 4.19, HBA 5, HBD 2, PSA 93.73, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: CMVAUDUHORHIDN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 513.43, ALogP 5.7, HBA 8, HBD 1, PSA 97.6, QED 0.29
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc(CNCCO)cc(C)c2o1
InChIKey: MHIGPOAVCFTBOP-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/PD-L1 interaction
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 430.5, ALogP 4.63, HBA 6, HBD 2, PSA 76.75, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ncc[nH]5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: MGOMPRSRJFHKLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 686.94 nM (pChEMBL 6.159999847412109)
Descriptors: MW 624.75, ALogP 2.55, HBA 11, HBD 3, PSA 161.57, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)OC(Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIKey: UUJUYBNVEPPGSK-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 in inactivated condition by automated patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 4.31, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): O=c1cc(CCCCCl)c2c(=O)[nH]c(=S)[nH]c2o1
InChIKey: MPGUIRLUDNXCFU-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 286.74, ALogP 2.1, HBA 4, HBD 2, PSA 78.86, QED 0.51
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(N4CCCCC4)c3)c2C)c1
InChIKey: NYOSQPPBOJHIIK-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 421.5, ALogP 3.84, HBA 7, HBD 1, PSA 81.51, QED 0.65
Compound (SMILES): Cc1nnc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)s1
InChIKey: QWZALDGIRNANHU-KOBKJTCASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493, ALogP 2.68, HBA 10, HBD 2, PSA 127.32, QED 0.39
Compound (SMILES): Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1CN1CCOC[C@H]1C
InChIKey: ULBHGKXUHYSORN-MRXNPFEDSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of SIRT6 (unknown origin) deacetylase activity
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 681.43, ALogP 6.03, HBA 6, HBD 2, PSA 104.81, QED 0.3
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(OC2CCNCC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: JGCMQALWSTZHLW-UHFFFAOYSA-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 assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 564.75, ALogP 5.1, HBA 6, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): Cc1ccc(CC(=O)N2CCC(O)(c3cccc(O)c3)C(CN(C)C)C2)cc1
InChIKey: JPGJTWGGJSUXMK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 117.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 382.5, ALogP 2.54, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): COc1ccc(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: ORESKGGQJLNTCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 440.52, ALogP 4.3, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): CCCc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1
InChIKey: YKNCJERKGJVFOO-LCYFTJDESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.47, ALogP 3.69, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): CCOC(=O)C1=Cc2ccc(-c3cccc(C#N)c3)cc2N=C(N)C1
InChIKey: YHRYTTWRVKXODS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK-Blue hTLR7 cells
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 88.47, QED 0.87
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC(C)(C)O)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: OLBZGSQZXOFDNN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.49, ALogP 2.58, HBA 5, HBD 2, PSA 70.39, QED 0.86
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4NC4CC4)ccnc32)cc1
InChIKey: KEUAVSKOBJXCNE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.37, ALogP 3.59, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): O=C1N(c2ccccc2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: DOLYBFURUMOFFO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 382.42, ALogP 4.04, HBA 3, HBD 1, PSA 69.3, QED 0.58
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: TZHJMISTQRDJHE-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of human His-tagged USP2 (259 to 605 residues) using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.54, ALogP 3.08, HBA 8, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): CCCCCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: BDFPVHFNYFCWEW-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from mitoNEET (unknown origin)
Measurement: IC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 334.83, ALogP 2.68, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C(=O)Nc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: HZLLOAHTNOGYBJ-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR del19/T790M using biotinEEPLYWSFPAKKK-NH2 as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.46, ALogP 1.64, HBA 9, HBD 2, PSA 137.49, QED 0.56
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
InChIKey: PJFITONFEILXMV-LKFAGKCCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 615.73, ALogP 6.28, HBA 8, HBD 1, PSA 83.84, QED 0.27
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: BUXAAHHFQFLYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cell membrane incubated for 60 mins by microplate beta scintillation counting analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 629.85, ALogP 5.43, HBA 8, HBD 0, PSA 78.22, QED 0.22
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3Br)cc21
InChIKey: MXTQMPMIHSVRCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 522.45, ALogP 4.39, HBA 7, HBD 2, PSA 76.63, QED 0.52
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)cc1I
InChIKey: HEQJVGJFFZGZOW-QPJJXVBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 25.07 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.17, ALogP 4.04, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): COCCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: XUXQXWVTHYHFBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 406.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 491.52, ALogP 2.27, HBA 9, HBD 1, PSA 151.3, QED 0.35
Compound (SMILES): CCCNc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O
InChIKey: JVSLPSRROVATPU-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from mitoNEET (unknown origin)
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.74, ALogP 1.51, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CFMKJANPKBLUMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 419.51, ALogP 3.63, HBA 4, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@@H](C)c3ccc(F)cc3)cc2)cc1
InChIKey: KPMTUCCYXWPTAN-FQEVSTJZSA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 609.65, ALogP 7.45, HBA 5, HBD 1, PSA 81.06, QED 0.19
Compound (SMILES): Cl.O=C1NCCc2[nH]c(-c3ccncc3)cc21
InChIKey: IMVNFURYBZMFDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 213.24, ALogP 1.36, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(Cl)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: MCKOAFYHBBPGJY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 432.89, ALogP 5.73, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): NC(CCC1CC1)(c1ccc(F)c(NC(=O)[C@H]2C[C@](O)(c3ccccc3)CN2C(=O)Nc2ccc(Cl)cc2)c1)c1ccccn1
InChIKey: QSEWLZJVGPKOAW-WELJHWQCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates. In these experiments, 2 nM kallikrein was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 628.15, ALogP 6.4, HBA 5, HBD 4, PSA 120.58, QED 0.17