lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4cccnc4)C=C[C@]32C(=O)OC)cc1
InChIKey: JVXSHGMVVQDINT-TVLGWHSYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 549.07, ALogP 5.47, HBA 6, HBD 1, PSA 94.59, QED 0.35
Compound (SMILES): COc1ccc(CCN(C)CCCn2c3ccccc3c3ccccc32)cc1OC
InChIKey: NAMRTQPMBLSMSG-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.54, ALogP 5.38, HBA 4, HBD 0, PSA 26.63, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc3ccccc3c2)cc1
InChIKey: IOLIVVJGWOLULD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 953.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.34
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccncc2)CC1
InChIKey: XADFARDCBHFGPC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.47, ALogP 3.15, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4cc(Cl)cc(Cl)c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: IOJDPEWJFMONFM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 698.63, ALogP 6.75, HBA 9, HBD 2, PSA 114.49, QED 0.16
Compound (SMILES): COC(=O)c1c(Nc2cccc(-c3cccc(C#N)c3)c2)c2nccnc2n(O)c1=O
InChIKey: PLSLCRVLSLMHSR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC(=O)[C@@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-QKKBWIMNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O
InChIKey: VGLQAFZICPSJRO-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 20 mins by fluorescence polarization method
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.31, ALogP 2.03, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CSC(=S)N/N=C/c1cc2ccccc2n1C
InChIKey: QUGWNHCWDZRPFF-MDWZMJQESA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.39, ALogP 2.75, HBA 4, HBD 1, PSA 29.32, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(OC)c3)c3ccccc3n2)cc1
InChIKey: KJEUQFPLDBBMBM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): Cl.c1ccc2c(c1)C[C@@H]1[C@@H](NCC3CCNCC3)[C@H]21
InChIKey: FLEYCNGUCRSXDY-FUQNERGOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 242.37, ALogP 1.91, HBA 2, HBD 2, PSA 24.06, QED 0.85
Compound (SMILES): CN(C)c1ccc(O)c2ccccc12.Cl
InChIKey: WLVDCGIVLSMFEC-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal His6-tagged KAT8 catalytic domain (125 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGKGGKGLGKGGAKRHRK-NH2 as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 187.24, ALogP 2.61, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): c1cnc2c(n1)Nc1cc(CN3CCCCCCC3)ccc1S2
InChIKey: VXIBABRBIGBHMF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.47, ALogP 4.45, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): O=C(O)C1CC2(CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)C1
InChIKey: YZFYNTJEGRGRFG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.49, ALogP 3.76, HBA 6, HBD 2, PSA 78.35, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-Pentazocine from sigma1 receptor in guinea pig brain membrane by microbeta scintillation counting method
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCOc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
InChIKey: XIGIHBAXQBXFSB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 26190 nM (pChEMBL 4.579999923706055)
Descriptors: MW 446.46, ALogP 5.3, HBA 6, HBD 2, PSA 110.77, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C)cc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: KSTUMNYZDYZELB-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.54, ALogP 3.27, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5cc(Br)ccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: GPPTZPCHCLOBIL-RYBKPPKZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3777.34
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: DQSICBMAHPPHHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 536.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 688.14, ALogP 3.85, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
InChIKey: INQFHENPJYSZCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 342.3, ALogP 3.69, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cn(C(C)=O)c3ccccc23)c1
InChIKey: GOYRIWWBZDJIIY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 336.35, ALogP 3.34, HBA 5, HBD 1, PSA 77.4, QED 0.74
Compound (SMILES): CCCC[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC
InChIKey: OBRFEIVNTNASOE-ZXQFYVFGSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1506.94
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(CC(=O)c2ccccc2)nn1
InChIKey: OFNVQGFKKXYXIX-UTNMSYFBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 517.67, ALogP 5.91, HBA 7, HBD 0, PSA 91.15, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSSHJBCORFVSES-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): O=C1c2oc3c(c2C(=O)c2cccc(O)c21)c(=O)oc1ccccc13
InChIKey: ZKZUWCSTPJSZDC-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed-type inhibition of Trypanosoma cruzi trypanothione reductase assessed as reduction in NADPH consumption using varying levels of trypanothione disulfide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 332.27, ALogP 3.02, HBA 6, HBD 1, PSA 97.72, QED 0.44
Compound (SMILES): CCCC[C@@H](CCO)Nc1nc(N)nc2cc(C)ccc12
InChIKey: ZHUMDROICZJAGK-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 288.4, ALogP 2.87, HBA 5, HBD 3, PSA 84.06, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: RDOPNBUYMXCSHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 574.03, ALogP 4.74, HBA 9, HBD 2, PSA 138.55, QED 0.32
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cc3c2c(=O)n1CC(=O)O
InChIKey: VNGCVJZPHFGVCU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of N-terminal His10-tagged AKR1B10 (unknown origin) expressed in Escherichia coli BL21 using D,L-glyceraldehyde as substrate pretreated for 5 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.25, ALogP 4.31, HBA 5, HBD 1, PSA 85.08, QED 0.51
Compound (SMILES): CCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)c(N(CC)C2CCOCC2)cc2occc12
InChIKey: GOCXRQKFPULOLE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.57, ALogP 4.24, HBA 5, HBD 2, PSA 87.57, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(F)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: WHEWDFDDGJOOQU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 418.49, ALogP 4.36, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): COc1cccc(-c2cnc3cc(OC)c(S(=O)(=O)C(C)(C)C)cn23)c1
InChIKey: BKCLGCCXFFKMOY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.46, ALogP 3.59, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): CNc1ccc2oc(=O)c3c(C)nn(-c4ccccc4)c3c2c1
InChIKey: MMWWPLMMAAYZND-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 305.34, ALogP 3.48, HBA 5, HBD 1, PSA 60.06, QED 0.58
Compound (SMILES): Nc1[nH]c(C(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)c1cccc(Cl)c1
InChIKey: DVEXKCQCXRECSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 504.2, ALogP 7.34, HBA 3, HBD 2, PSA 75.95, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(Cc5ccc(Cl)cc5)CCN4C3=O)CC2)cc1
InChIKey: XVWSVOIEDVOEFH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.98, ALogP 2.67, HBA 7, HBD 0, PSA 85.87, QED 0.57
Compound (SMILES): Cc1cccnc1NC(=O)C1(c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)CCC1
InChIKey: SYQLVSZIERXTER-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.44, ALogP 5.61, HBA 4, HBD 2, PSA 66.91, QED 0.56
Compound (SMILES): C=CCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
InChIKey: AITKRWKTZZLHEV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (94 to 312 residues) (unknown origin) expressed in Escherichia coli C41 by ITC
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 385.16, ALogP 3.05, HBA 4, HBD 2, PSA 71.69, QED 0.61
Compound (SMILES): NCCCCNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: XWEXSJUGTPTCLK-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.95, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): Nc1oncc1-c1ccc(Cl)cc1
InChIKey: GWZGFUKSSKIWAP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 194.62, ALogP 2.58, HBA 3, HBD 1, PSA 52.05, QED 0.76
Compound (SMILES): O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3ccccc3)cc1)CC2)C1CC1
InChIKey: CPGRWGLOIUMQIF-SKCDSABHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 5442 nM (pChEMBL 5.260000228881836)
Descriptors: MW 398.5, ALogP 6.39, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccc(F)cc12
InChIKey: NKCMOXTWZBYYAO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.23, ALogP 4.13, HBA 2, HBD 2, PSA 53.09, QED 0.49
Compound (SMILES): CCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2cc3sc(C)cc3n12
InChIKey: ZXYGCQDKPVKSRB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 451.62, ALogP 4.26, HBA 7, HBD 0, PSA 53.74, QED 0.42
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1sc(Cl)cc1Br
InChIKey: PMRJJABSLGLKAO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.56, ALogP 3.53, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccccc3Cl)cc2c1
InChIKey: MTDCMKDTOCOJIQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 299.76, ALogP 4.51, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2cccc(OC)c2)cc(OC)c1
InChIKey: SBLCNWNDMUJOKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.62, ALogP 5.52, HBA 10, HBD 3, PSA 128.33, QED 0.22
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3ccnc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIKey: NMIPKLPHFIEJBL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 469.46, ALogP 3.24, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): C[C@@]1(c2nccc3cc4c(cc23)OCO4)Oc2ccc3c(c2O1)OCO3
InChIKey: LPEUZMZLWYLQCY-LJQANCHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.31, ALogP 3.34, HBA 7, HBD 0, PSA 68.27, QED 0.67
Compound (SMILES): CCCCc1ccc(/C(CC)=N/NC(N)=S)cc1
InChIKey: GYSKGKGCPVEVIJ-DTQAZKPQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 263.41, ALogP 2.98, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCOc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: AAJWNKYPFIYQOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.98, ALogP 2.3, HBA 9, HBD 2, PSA 135.64, QED 0.41
Compound (SMILES): COc1ccc2[nH]cc(C[C@H](N)C(=O)NC3CCN(Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1
InChIKey: WHLYHVMNQXIRDD-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 480.01, ALogP 3.96, HBA 4, HBD 4, PSA 99.17, QED 0.32
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: GWASFXWQODUUDH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant human cytosolic PTPepsilon expressed in Escherichia coli BL21 (DE3) using E527-P-Q-pY530-Q-P-G-E-N-L536 as substrate after 60 mins by malachite green assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.85, ALogP 3.52, HBA 8, HBD 1, PSA 91.8, QED 0.63
Compound (SMILES): S=C(N/N=C/c1ccccn1)NC1CCN(Cc2ccccc2)CC1
InChIKey: NIGPCXNXYZQPNT-KGENOOAVSA-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 measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 353.5, ALogP 2.54, HBA 4, HBD 2, PSA 52.55, QED 0.49
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1cccc(Cl)c1)c1ncc[nH]1
InChIKey: FLSJLYUAQPWWIJ-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 484.94, ALogP 4.44, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@H](NC(=O)OC(C)(C)C)C4)ccc1c23
InChIKey: PXAKSBUUUQATCZ-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 50750 nM (pChEMBL 4.289999961853027)
Descriptors: MW 445.54, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cn[nH]c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: IVAJMQQNJGTJGW-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.49, ALogP 3.63, HBA 8, HBD 3, PSA 121.58, QED 0.37
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2cc(F)cc(F)c2)c1
InChIKey: GZPXCAXKCAUWRH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 463.49, ALogP 4.91, HBA 6, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1
InChIKey: AWLUMUGHLSXLNA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate measured after 30 mins by Yttrium silicate scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 402.38, ALogP 3.43, HBA 6, HBD 1, PSA 80.87, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)CC2
InChIKey: YPCCTQZBHSMKLO-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.37, ALogP 3.51, HBA 5, HBD 1, PSA 87.39, QED 0.86
Compound (SMILES): Cc1ccc(C(C)(C)CC(C)NCc2ccc(C(F)(F)F)cc2)o1
InChIKey: SXFQQSCMSZCOGL-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 HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 339.4, ALogP 5.45, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)CO)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: KHRLDQKYINODSW-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 467.96, ALogP 2.23, HBA 8, HBD 4, PSA 147.3, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: FOZJJOGWKYUNES-HDSLHBRXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged FXR-LBD (unknown origin) assessed as biotin-labeled SRC-1 recruitment after 30 mins by Alpha Screen assay
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 554.72, ALogP 2.3, HBA 8, HBD 6, PSA 156.91, QED 0.26
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIKey: UWNALPVSLMELDF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 479.94, ALogP 5.42, HBA 6, HBD 2, PSA 81.07, QED 0.35
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccccc4)c(=O)oc3c2)nn1
InChIKey: IWKIVWFHFCUCFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.76, ALogP 6.24, HBA 9, HBD 1, PSA 99.25, QED 0.11
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccccc1F
InChIKey: PPAYGWQWDNWZJW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 511.51, ALogP 4.52, HBA 7, HBD 3, PSA 126.07, QED 0.17
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccc(Cl)cc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: QDLJAYNXWZGKDO-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 537.07, ALogP 4.96, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): O=c1c(OCc2ccc(Cl)cc2)coc2cccc(CC3CCCCC3)c12
InChIKey: CANBFGAFFRQWMU-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 6.15, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: AJCVYRGAUVGZMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 488.64, ALogP 4.18, HBA 9, HBD 1, PSA 99.25, QED 0.23
Compound (SMILES): Cc1ccc([C@H](C)N(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1
InChIKey: VDVDBVDCSZIDCF-GHTZIAJQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.53, ALogP 3.21, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)CC2)C(F)F
InChIKey: FJZLLSMTDQFRCS-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 392.78, ALogP 4.25, HBA 4, HBD 1, PSA 63.6, QED 0.84
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: QEKAKJCLAFAJTF-KWRCNFKHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.72
Compound (SMILES): CN(C)[C@H](CNC(=O)c1c[nH]nc1-c1ccccc1)c1cccs1
InChIKey: XNXMBYQMBLKZGS-OAHLLOKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 340.45, ALogP 3.17, HBA 4, HBD 2, PSA 61.02, QED 0.72
Compound (SMILES): C#CCOc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: HYFSICBVTXPGTM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 392.65, ALogP 3.25, HBA 5, HBD 1, PSA 81.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C)[C@@H](C)C(=O)N3C)cc1
InChIKey: ONKYMNBHDSAHII-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 359.45, ALogP 2.6, HBA 4, HBD 1, PSA 69.72, QED 0.91
Compound (SMILES): O=C(O)C1CCCN(CC/C=C/c2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: JPHRIPYLXUCDMH-CDJGXSCMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.46, ALogP 5.3, HBA 4, HBD 1, PSA 65.26, QED 0.68
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2cc(C3CC(=O)c4c(O)cc(O)cc4O3)c(O)cc2O1
InChIKey: FZAZNGMSARSUNC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.48, ALogP 5.42, HBA 6, HBD 3, PSA 96.22, QED 0.57
Compound (SMILES): O=C(O)C1CCCN(CCC/C=C/c2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: YIZRPWOPJBMTNA-HJUUFIRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.49, ALogP 5.69, HBA 4, HBD 1, PSA 65.26, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OC/C=C/c3ccccc3)cs2)cc1
InChIKey: QVRCXLUPTBPOJU-JXMROGBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 518.66, ALogP 5.88, HBA 6, HBD 1, PSA 85.36, QED 0.28
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCO)c2c1
InChIKey: GVLXAEVMZNYKHZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.45, ALogP 4.04, HBA 4, HBD 2, PSA 48.39, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: LZHAAGDVOJKNJU-QZPDNNCWSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to full length N-terminal His-tagged EED (unknown origin) expressed in Rosetta2 BL21(DE3)pLysS cells by ITC method
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1666.93
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(C(=O)C2CC2)CC1
InChIKey: XXDGNQPNBGGJQN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 452.46, ALogP 2.49, HBA 4, HBD 1, PSA 86.37, QED 0.66
Compound (SMILES): O=C1N=CC(c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: SIQKZALWNAQCFX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.26, ALogP 2.95, HBA 3, HBD 0, PSA 72.57, QED 0.62
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(c2ccc(OCc3cn(CCCc4ccccc4)nn3)cc2)C(N)=N1
InChIKey: CBKZANNKZKBMIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spectrophotometric method
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.6, ALogP 3.6, HBA 9, HBD 2, PSA 119.94, QED 0.52
Compound (SMILES): Cc1ccccc1-c1nc2c(NC3CCCC3)ncnc2n1C
InChIKey: BUXIPHBGFLYLHZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OCCCN(C)C)ccc3n2)cc1
InChIKey: MZXKUOIRUOPXME-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 479.67, ALogP 5.74, HBA 6, HBD 0, PSA 47.06, QED 0.26
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3cccc(O)c3)cc2)c1
InChIKey: CSYVYEHRNMWIOI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)NCc4ccccc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: BCRAWWZQXWCETR-QNKGDIEWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 578.72, ALogP 5.34, HBA 6, HBD 2, PSA 91.62, QED 0.16
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)C3CCN(C)CC3)c2=O)c1F
InChIKey: XIDPLLZWBXZAIQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.56, ALogP 3.13, HBA 7, HBD 1, PSA 82.49, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(Cl)c(F)c3)n2)n[nH]1
InChIKey: VUMVSNOKSXZEBS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 416.89, ALogP 3.54, HBA 7, HBD 3, PSA 85, QED 0.59
Compound (SMILES): Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3cnccc3N)c(F)cc21
InChIKey: YBVKDHWOXJDIKI-GMAHTHKFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.48, ALogP 3.12, HBA 5, HBD 3, PSA 102.04, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3F)C2=O)CC1.Cl
InChIKey: YZFHMZMXIVUQFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3cccc(F)c3)c2)c2ccccc21
InChIKey: BZUYEBXKVZECEE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 416.41, ALogP 5.06, HBA 4, HBD 2, PSA 88.4, QED 0.49
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCCC3)ncnc21
InChIKey: PKIDCKBEUXHACA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc(F)cc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: IIQLJMFBSNKZIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 647.73, ALogP 5.59, HBA 9, HBD 2, PSA 114.49, QED 0.2
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: WXVZQHKVCFUUAI-FTPQGCOKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3685.25
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)Nc1cc(Br)ccc1NCc1cn(CCCCN2C(=O)c3ccccc3C2=O)nn1
InChIKey: UZOQXZCCIUNLHD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-Quencher as substrate incubated under dark condition for 90 mins by FRET assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 640.5, ALogP 5.21, HBA 9, HBD 3, PSA 146.21, QED 0.14
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1cc(C(=O)NC1CCCCC1)c[n+]2C.[I-]
InChIKey: ATIOTVAGJHASGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.45, ALogP 2.79, HBA 3, HBD 1, PSA 62.52, QED 0.86
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccn4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccn4)cc23)cc1
InChIKey: MJWRVFLVWSHZRF-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 630.71, ALogP 6.46, HBA 6, HBD 4, PSA 140.28, QED 0.11