lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12)C1CC1
InChIKey: BRLDZMBOIRWMNY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of recombinant mouse 11beta-HSD1 expressed in HEK293 cell microsomes using [3H]cortisone as substrate after 4 hrs by homogeneous immuno-radiometric scintillation proximity assay
Measurement: IC50 = 8060 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.83, ALogP 3.91, HBA 4, HBD 1, PSA 50.42, QED 0.78
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c(F)c1
InChIKey: CKBSDSQGFKWRGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.44, ALogP 3.66, HBA 6, HBD 2, PSA 95.06, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: CRUQFYJSGDKZCA-BFCSSASTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1732.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: RXPCZZRSMJPZEN-HVMYAWAVSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2415.84
Compound (SMILES): NCc1ncc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: VXKXYVIOPMTDAL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (a): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: HPZMEOVZNOINIO-YFCFNPFFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 607.82, ALogP 1.12, HBA 8, HBD 4, PSA 159.93, QED 0.22
Compound (SMILES): Oc1cccc(-c2nccc(C3CCOCC3)n2)c1
InChIKey: UNJIWAZBQAYJQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 256.3, ALogP 2.74, HBA 4, HBD 1, PSA 55.24, QED 0.9
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cc(Cl)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: SGUNCNYHPYXQNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.95, ALogP 3.33, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl
InChIKey: QMGYGOOYCNTEQO-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of recombinant human N-terminal FLAG-tagged TET1 (1418 to 2136 residues) expressed in baculovirus infected sf9 cells assessed as reduction in oxidation of methylated dsDNA after 2 hrs by chemiluminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 297.75, ALogP 3.14, HBA 4, HBD 1, PSA 60.91, QED 0.79
Compound (SMILES): COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: WVBPRJPQPGZBKU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.56, ALogP 5.94, HBA 5, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(F)c(Cl)c3)c(=O)c3ccccc23)cn1
InChIKey: CNPYGYPOBKCORF-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 410.84, ALogP 3.83, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): COc1cc(C(N)=O)cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)c1
InChIKey: LAJAERPQYKIOEV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ncc(Cl)cc3nc21
InChIKey: XOSPTXXKPUNNKX-UNOMPAQXSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 282.69, ALogP 2.89, HBA 5, HBD 1, PSA 71.26, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1cc2c3ccccc3ccc2n1C)c1ccc(C(=O)O)cc1
InChIKey: ONNXAVGAFQARAO-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 250 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.42, ALogP 4.52, HBA 3, HBD 2, PSA 71.33, QED 0.55
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(N2CCOCC2)ccc1OCc1ccccc1
InChIKey: ABAQMTMQQSSUGL-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.44, ALogP 3.14, HBA 6, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC(C)C)cc3OCCO)nc2N1C1CCCC1
InChIKey: VZDOSGQBGHVVCU-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 33.83 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.6, ALogP 3.37, HBA 8, HBD 3, PSA 119.92, QED 0.47
Compound (SMILES): CCc1nccn1C[C@@](c1cccc(F)c1)(C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1)[C@H]1CCC[C@@H]1NC(=O)OC
InChIKey: VTXKKSADZLUBMC-RXLAIJPWSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 818.07, ALogP 5, HBA 10, HBD 1, PSA 120.32, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IUYNZDZZDAFACN-QURZBVGQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1646.81
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: USWRDMVZJWDCCC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 384.87, ALogP 2.79, HBA 4, HBD 2, PSA 78.09, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cc1
InChIKey: IYRKKXSVEHZILX-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.55, ALogP 2.81, HBA 7, HBD 1, PSA 107.19, QED 0.68
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ZYEZUNLBRWLXJU-BRXGWDOISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1836.17
Compound (SMILES): O=S(=O)(c1ccc(CCCCC2CCC2)cc1)C1C2CCC(N2)C1NCc1ccc2ccccc2c1
InChIKey: SUBJBXQKBDAZCB-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 502.72, ALogP 5.79, HBA 4, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): N#CN1CC[C@H](NC(=O)c2ccc(-c3ccncc3)cc2)C1
InChIKey: JCQSDWYGPKZKOA-INIZCTEOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.34, ALogP 2.03, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cn[nH]c3)c(O)cc2Br)C1=O
InChIKey: UGOGKOHCPIKXLA-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 410.25, ALogP 3.12, HBA 6, HBD 2, PSA 95.52, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(O)cc2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: SXUSRCLHSYUCKZ-VASOQDCPSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 588.67, ALogP 3.92, HBA 8, HBD 5, PSA 184.57, QED 0.13
Compound (SMILES): CCO[C@H]1CCC[C@@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: MAXNDLMVLPNMAO-RWSKJCERSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.67, ALogP 5.37, HBA 5, HBD 0, PSA 63.29, QED 0.51
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3ccccc3c2)C1
InChIKey: ZAJOVXHUHHARKS-RBUKOAKNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 387.49, ALogP 3.31, HBA 5, HBD 2, PSA 65.95, QED 0.57
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1C1CCCCC1
InChIKey: GXAKUDFZGVEXGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 378.27, ALogP 4.15, HBA 3, HBD 1, PSA 57.61, QED 0.86
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: YNXRXFSUFSBGFK-PHSANKKPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 516.6, ALogP 5.23, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)NO)cc3)cccc12
InChIKey: FEZFVSIXKPZEDK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length C-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL as substrate incubated for 90 mins by fluorometric method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 546.65, ALogP 3.53, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3ccc(C(N)=O)cc3)c2n1
InChIKey: UJMLZLMHAPTWPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)expressed in human BaF3 cells assessed as reduction in cell viability incubated for 48 hrs by celltiter glo luminescence cell viability assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.39, ALogP 1.47, HBA 6, HBD 2, PSA 88.55, QED 0.72
Compound (SMILES): Cn1cc(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: UYMMSPWMWQCYDE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 360.48, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.91
Compound (SMILES): NC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1N
InChIKey: UCNMNNLFLYZRLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.82, ALogP 5.08, HBA 4, HBD 3, PSA 107.44, QED 0.47
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12
InChIKey: JHJYXNVPAKOMKK-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.35, ALogP 5.65, HBA 4, HBD 1, PSA 76.74, QED 0.38
Compound (SMILES): CC(C)c1ccc(CN2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: XFVIEGMDZJQTNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 11274 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.47, ALogP 3.86, HBA 5, HBD 1, PSA 58.53, QED 0.72
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NS(C)(=O)=O)C1
InChIKey: PJTGSIKANITYOO-RCOXNQKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human HT1080 cells assessed as blockade of MIP1beta-binding to receptor
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 542.63, ALogP 2.84, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(Cl)c(-c2ccc3c(c2)CCCc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)sc2-3)[nH]1)C(C)C
InChIKey: YMHPVCSTGJZSOD-ZHTHUIBPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 853.87, ALogP 8.08, HBA 9, HBD 4, PSA 174.64, QED 0.12
Compound (SMILES): CN(C(=O)Nc1ccnc(N2Cc3ccccc3C2)c1)[C@@H]1CCN(C#N)C1
InChIKey: JVHRTQSMIMUFED-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 362.44, ALogP 2.62, HBA 5, HBD 1, PSA 75.5, QED 0.85
Compound (SMILES): CC1CN(c2cnc3c(C(N)=O)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCCC1
InChIKey: NRZCQSXULDROFZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.48, ALogP 4.54, HBA 7, HBD 1, PSA 93.17, QED 0.54
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
InChIKey: UFFFDUINWKEBCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 615.67, ALogP 6.75, HBA 7, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): O=C(OC1C[N+]2(CCSc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: UZPYMOTZGCJVDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.65, ALogP 4.87, HBA 4, HBD 1, PSA 46.53, QED 0.29
Compound (SMILES): C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIKey: APPPIBHSMMZCLT-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.52, ALogP 0.23, HBA 7, HBD 2, PSA 111.95, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(N)=O
InChIKey: FQHRRSZKEZBDIF-ATBIKKEQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2959.51
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1OC
InChIKey: HUDLHXYNACPDGC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.06, ALogP 4.71, HBA 7, HBD 1, PSA 76.41, QED 0.44
Compound (SMILES): C[C@@]12CN(c3ccccc3)c3ccccc3[C@@H]1CCN2
InChIKey: OHCPINQLTJGNRS-FUHWJXTLSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from human recombinant dopamine D5 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cn1cc(-c2ccc(F)c(C(=O)N[C@@H]3CCN(C#N)C3)c2)cn1
InChIKey: AAUJAYLNXWDMDN-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: SEMIHJOCKBTUES-ROJLCIKYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 756.79, ALogP 3.99, HBA 10, HBD 4, PSA 197.18, QED 0.04
Compound (SMILES): O=C(O)c1cc(F)cc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)OC(F)(F)F)c6)c5c4)cc32)c1
InChIKey: KDYTWERDQRTOBQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 586.54, ALogP 7.87, HBA 5, HBD 1, PSA 73.46, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)NC2(C(N)=O)CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1
InChIKey: PYLBJXGNJUGURA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 453.95, ALogP 4.38, HBA 4, HBD 3, PSA 101.29, QED 0.52
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)cc2F)C1
InChIKey: IPXOEJLZCIZKQP-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.31, ALogP 2.52, HBA 4, HBD 2, PSA 84.81, QED 0.64
Compound (SMILES): Fc1cccc2c1C(C1CCNCC1)n1cncc1-2
InChIKey: UMMVVKFGBWXAIE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.31, ALogP 2.59, HBA 3, HBD 1, PSA 29.85, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)cn1
InChIKey: INJQZZMAXPXFPG-NDEPHWFRSA-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 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 610.66, ALogP 4.25, HBA 8, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1
InChIKey: VKPWNCIKBOEMOP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: FBRJOSKSCYKYLF-IJLUTSLNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.36, ALogP 2.43, HBA 4, HBD 3, PSA 86.99, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GCOJNVSSODRPBC-LZUDCTEISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human neurotensin receptor 1 expressed in CHO cells assessed as increase in intracellular calcium by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1598.02
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CSc2ccccc2)CC1
InChIKey: ZLHRZIISTNYGJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.47, ALogP 3.44, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3-c3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: FSBNPJYGIOIOPL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD1 (57 to 168) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 491.61, ALogP 4.36, HBA 5, HBD 2, PSA 101.03, QED 0.42
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C
InChIKey: LYAOPUXRPJKSKW-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) by isothermal calorimetry
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.7, ALogP 4.2, HBA 8, HBD 2, PSA 102.93, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(OC)cc43)cc2)c1
InChIKey: QZUDUQOBGBREAK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR-1 (unknown origin) by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.46, ALogP 3.43, HBA 6, HBD 4, PSA 130.15, QED 0.42
Compound (SMILES): COc1cc(OCCc2ccccc2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: BIUBITCKFNNKPO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.48, ALogP 4.84, HBA 8, HBD 0, PSA 71.02, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2C[C@@H](C)[C@H](c2c(Cl)c(C)cc4[nH]ncc24)C3)CC1
InChIKey: NLKRDCXWPILSCH-YLJYHZDGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 549.12, ALogP 3.42, HBA 7, HBD 1, PSA 84.49, QED 0.49
Compound (SMILES): COc1ccccc1CCC(=O)Nc1cc(/C=C/C(=O)O)ccc1CC=C(C)C
InChIKey: ITJWNJNADAZNEJ-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 393.48, ALogP 4.87, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)CCC(C)(C)O
InChIKey: JLSRDVKMJLBROU-NVESZZMVSA-N
Target: Synaptojanin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43426
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ1 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 <= 15900 nM (pChEMBL 4.798999786376953)
Descriptors: MW 350.41, ALogP -1.34, HBA 8, HBD 6, PSA 139.84, QED 0.3
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3nccc4ccccc34)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: JZZACVPZCRWGPN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.59, ALogP 4.26, HBA 8, HBD 3, PSA 150.46, QED 0.22
Compound (SMILES): Cl.NCC1C(c2ccccc2)C1(F)F
InChIKey: SIMBDBWJNGBXGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 183.2, ALogP 1.99, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cc1cccc2c1oc(=O)c1c(O)cc(=O)oc12
InChIKey: ZSKUUTCQECXUJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-dependent full length HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated for 1 hr further incubated for 90 mins with biotin-labeled donor DNA and target DNA by HTRF assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 244.2, ALogP 1.91, HBA 5, HBD 1, PSA 80.65, QED 0.48
Compound (SMILES): COc1ccnc(N2CCN(C(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)CC2)n1
InChIKey: UBPQZNYLZKFYCT-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 485.5, ALogP 2.16, HBA 8, HBD 1, PSA 127.95, QED 0.54
Compound (SMILES): COc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: DVTGWXRMBVVFAV-RRKCRQDMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.35, ALogP -1.71, HBA 11, HBD 3, PSA 177.7, QED 0.56
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(N3CCC(C(N)=O)CC3)nc2)C1
InChIKey: PWLHPLDJIMPECZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.4, ALogP 0.07, HBA 6, HBD 2, PSA 115.35, QED 0.75
Compound (SMILES): S=C1Sc2cc(Br)ccc2C2=NCCCN12
InChIKey: CMXWNQQNLFMQSM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.25, ALogP 3.29, HBA 3, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2F)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: NBLJFIOBIPULHX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 402.85, ALogP 2.96, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1
InChIKey: ZTJQDVXGJTWIGK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged full length human TrkA expressed in U2OS cells assessed as inhibition of NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NGF addition and measured by chemiluminescence method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 477.59, ALogP 3.02, HBA 7, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): Cc1cc(N(c2nccc3occc23)C(C)C)ccc1-c1c(C)ncc2nccn12
InChIKey: PJERXDPCIBEKNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 397.48, ALogP 5.7, HBA 6, HBD 0, PSA 59.46, QED 0.39
Compound (SMILES): N#Cc1ccc(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)cc1
InChIKey: LVONLGQOYIILGN-NZHOUOPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.54, ALogP 2.89, HBA 7, HBD 4, PSA 126.05, QED 0.52
Compound (SMILES): Cc1cnn(C(=O)N2CCN(C(c3ccc(OCc4ccccc4)cc3)c3ccc(OCc4ccccc4)cc3)CC2)c1
InChIKey: HNZWATLSOOWBEI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 572.71, ALogP 6.72, HBA 6, HBD 0, PSA 59.83, QED 0.2
Compound (SMILES): CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: SHLNXAGTOHBRSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 120 mins
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 346.47, ALogP 5.24, HBA 2, HBD 1, PSA 28.26, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
InChIKey: NUBXIXHTTSQOKU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 557.07, ALogP 6.7, HBA 8, HBD 2, PSA 85.37, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: TYAXMRQHRRSKHY-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.55, ALogP 2.74, HBA 6, HBD 1, PSA 94.3, QED 0.87
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1
InChIKey: XLRPOMRPLZSVAI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 420.54, ALogP 3.29, HBA 6, HBD 3, PSA 95.59, QED 0.38
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: AFJUDDQTSKTAGP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.52, ALogP 1.24, HBA 9, HBD 1, PSA 125.01, QED 0.67
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: NSEKHDVVZNMXDE-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 463.58, ALogP 5.67, HBA 4, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QAUFHDKPIPYJNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 402.88, ALogP 2.17, HBA 6, HBD 2, PSA 122.29, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc(C(F)(F)F)c1
InChIKey: CLWSDSLWYUGKJT-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 365.29, ALogP 4.46, HBA 4, HBD 1, PSA 68.02, QED 0.7
Compound (SMILES): COc1cccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)c1
InChIKey: AUNXSAUXRUCPOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 324.37, ALogP 3.6, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): NCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: AWEOCCDQVPBWPZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta in human CD14-positive monocytes assessed as reduction in LPS-stimulated TNFalpha secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by Alpha screen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.54, ALogP 2.4, HBA 4, HBD 3, PSA 122.28, QED 0.56
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4cc(NS(=O)(=O)c5cccc(Cl)c5)ccc4F)nn3)cc12
InChIKey: CRJDQLQMEZZQLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 499.92, ALogP 3.81, HBA 8, HBD 2, PSA 127.68, QED 0.36
Compound (SMILES): CCOc1ccc2cc(C(C)C(=O)O)ccc2c1
InChIKey: WIRQQWMLTKWILR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 10 mins followed by protein addition by fluorometric assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.29, ALogP 3.43, HBA 2, HBD 1, PSA 46.53, QED 0.9