lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: MKMIRPBCQUUNDQ-KQFVITFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)c(F)c1
InChIKey: VJHIABWNHKPRHK-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.48, ALogP 3.52, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): Clc1ccc(C2(C3=Cc4ccccc4C4=NCCN34)CC2)cc1
InChIKey: CZAADBAXFDHOIO-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1039 to 1401 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by NMR analysis
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 320.82, ALogP 4.49, HBA 2, HBD 0, PSA 15.6, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: NTCZAFQHMWRHDH-GIZPQMQQSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1848.24
Compound (SMILES): Nc1c(C(=O)N/N=C/c2cccs2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QGPDQLORMJTCKM-QGMBQPNBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 2 mins by ELISA method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 390.45, ALogP 0.93, HBA 8, HBD 3, PSA 145.46, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)cc1
InChIKey: BGPXYDPBVVWUEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 376.37, ALogP 3.54, HBA 6, HBD 2, PSA 120.51, QED 0.63
Compound (SMILES): Cc1noc(-c2ccc(S(=O)(=O)N3CCN(C[C@H](C)Nc4ncnc5c(C)csc45)CC3)s2)c1C
InChIKey: UVRGHEYADYBWFL-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 532.72, ALogP 4.14, HBA 10, HBD 1, PSA 104.46, QED 0.38
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccs5)c4)C3)c2)cc1
InChIKey: XELHDTJJEQFRGH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 666.89, ALogP 6.77, HBA 7, HBD 1, PSA 109.85, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NCC)c23)ccc1N(C)CCN(C)C
InChIKey: BXLNOKXTTYDULN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.6, ALogP 5.11, HBA 7, HBD 2, PSA 86.53, QED 0.3
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: COYCDCAUDJBGOV-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.7, HBA 4, HBD 3, PSA 82.17, QED 0.59
Compound (SMILES): CC1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)CCO1
InChIKey: SHBZCBBTFHWIIY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.44, ALogP 1.95, HBA 6, HBD 1, PSA 86.27, QED 0.76
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccc(F)cc3)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: XINTUFHPKPPXIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.58, ALogP 5.02, HBA 6, HBD 1, PSA 67.6, QED 0.26
Compound (SMILES): N#Cc1cc(C[C@@H]2CCCC[C@]2(O)C(F)(F)F)cs1
InChIKey: SRQGUJBYQSAYQR-CMPLNLGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 289.32, ALogP 3.65, HBA 3, HBD 1, PSA 44.02, QED 0.9
Compound (SMILES): CC(C)N1CC(C(=O)Nc2nc3ccccc3[nH]2)CC1=O
InChIKey: JOVMYPCBXFKPAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2AR expressed in Flp-In-CHO cells assessed as NECA-mediated cAMP accumulation incubated for 30 to 60 mins followed by NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.38 +/- 0.03 No_unit)
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 286.33, ALogP 1.76, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): COc1nc(C)ccc1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BZUXWEBTNNKFBN-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.42, ALogP 2.95, HBA 7, HBD 2, PSA 88.5, QED 0.7
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: OGNHAQXAAGMVOV-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Induction of p300 degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 821.94, ALogP 4.58, HBA 11, HBD 2, PSA 171.96, QED 0.22
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CN)C(N)=O
InChIKey: VNLHZFSFAHMSBP-PUHABZHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 771.66, ALogP -0.1, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]3NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC3=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAGBNVUMEYEBKN-RAPVDQRESA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 37 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 4423.1
Compound (SMILES): Nc1nc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)ncc1F
InChIKey: ADCGOKWENZQQJQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.27, ALogP 2.1, HBA 8, HBD 1, PSA 100.97, QED 0.66
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc21
InChIKey: NSSXXNQRAYKGAQ-GASCZTMLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 434.47, ALogP 3.83, HBA 6, HBD 3, PSA 96.17, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: FNIGCDUNZTWIER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 304.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 473.96, ALogP 4.43, HBA 4, HBD 2, PSA 81.33, QED 0.45
Compound (SMILES): CCC(Sc1ccc2nnc(-c3cccs3)n2n1)C(=O)N1CCCCC1
InChIKey: IPCBRXKQIWRBBQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-tagged human G2019S LRRK2 expressed in Sf9 insect cells using H-RLGAWRFTTLRRARQGNTKQR-OH peptide as substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 387.53, ALogP 3.74, HBA 7, HBD 0, PSA 63.39, QED 0.62
Compound (SMILES): NS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIKey: CVTNCEDRLOXCLH-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human JEG-3 cells assessed as inhibition of estrone E1 formation using [3H]estrone sulfate as substrate incubated for 20 hrs in presence of E1S by scintillation spectrometry
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 552.67, ALogP 4.95, HBA 8, HBD 2, PSA 119.16, QED 0.28
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)cc2[nH]c(-c3cc[nH]n3)nc12
InChIKey: TVKLJPKMHPUYNF-QWHCGFSZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 383.46, ALogP 1.8, HBA 7, HBD 2, PSA 95.19, QED 0.71
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VMIAJUSLERTGHJ-GREHHBRPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 56843 nM (pChEMBL 4.25)
Descriptors: MW 1475.85
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1O)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: GVZMYNYQZXKSKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.61, ALogP 7.19, HBA 10, HBD 2, PSA 121.14, QED 0.1
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(N2CCOCC2=O)cn1
InChIKey: XILQGGMJGFCSKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.38, ALogP 2.02, HBA 7, HBD 2, PSA 123.33, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCOCC1
InChIKey: KJOYTMCBWBLEPH-GHTZIAJQSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.61, ALogP 3.51, HBA 6, HBD 3, PSA 136.48, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(OC)cc4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: PIVQZVYKYDQLDH-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.57, ALogP 3.41, HBA 10, HBD 2, PSA 146.72, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)Nc2ccncc2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: GKNDXQBDYPJJPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 509.46, ALogP 6.19, HBA 5, HBD 3, PSA 96.01, QED 0.27
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3nc(-c3cccs3)c12
InChIKey: YEWBFJWUDXCLTB-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of recombinant Top1 in Leishmania donovani Ag83 whole cell extract assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 315.4, ALogP 5.07, HBA 4, HBD 0, PSA 30.19, QED 0.43
Compound (SMILES): Cc1ccc(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)cc1C
InChIKey: RVYFLJXKEYHVBR-IUXPMGMMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.38, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(C2CC2)cc1Cl
InChIKey: YCHGQICUQDEGMP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.93, ALogP 5.37, HBA 6, HBD 1, PSA 82.06, QED 0.42
Compound (SMILES): CN([C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)S(=O)(=O)c1ccccc1
InChIKey: DYEZJBVYRZIZOQ-DHWXLLNHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 796.78, ALogP 4.04, HBA 8, HBD 6, PSA 223.79, QED 0.05
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4cn[nH]c4c3)CCCC2)cc1
InChIKey: XCASKZORZPWSEQ-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular H3K27 acetylation incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 2786 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.52, ALogP 4.01, HBA 4, HBD 2, PSA 87.32, QED 0.64
Compound (SMILES): OCCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cccc(Cl)c5)c4c3)cc2)CC1
InChIKey: VZJUKEQMHBEIKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin)
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 446.98, ALogP 4.66, HBA 4, HBD 2, PSA 55.39, QED 0.45
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNS(C)(=O)=O)cc4ccccc43)CC2)CC1
InChIKey: PDPLZKFHYIQSBG-TYKWCNGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.65, ALogP 4.54, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCNC(=O)NCc1ccc2ccccc2c1
InChIKey: JJCQXTBTTTXKJG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.68, ALogP 3.51, HBA 9, HBD 5, PSA 170.22, QED 0.14
Compound (SMILES): O=C1Nc2ccccc2C12NNC(Nc1cccc(Cl)c1)=C2[N+](=O)[O-]
InChIKey: AJZPRGAIPAIFGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of AChE (unknown origin) assessed as inhibition constant by Lineweaver-burk plot analysis
Measurement: Ki = 5590 nM (pChEMBL 5.25)
Descriptors: MW 357.76, ALogP 2.15, HBA 6, HBD 4, PSA 108.33, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(F)c1F
InChIKey: CWBBWGAANNANLJ-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 5238 nM (pChEMBL 5.28000020980835)
Descriptors: MW 604.07, ALogP 5.86, HBA 5, HBD 4, PSA 113.68, QED 0.26
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O
InChIKey: MHNXMBFPJDRQLN-ZXYZSCNASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 842.74, ALogP 0.39, HBA 7, HBD 10, PSA 276.51, QED 0.03
Compound (SMILES): Cc1c(O)cccc1-c1ncc(Cn2ccc(=O)n(C)c2=O)s1
InChIKey: XMLHAJMACCPFOE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 1.73, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)CC(=O)N4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: IBHXQUPAKHOLCH-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 585.73, ALogP 2.28, HBA 10, HBD 1, PSA 128.28, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: SYBURRZBLKMHFI-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.44, ALogP 1.13, HBA 10, HBD 3, PSA 148.84, QED 0.51
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: FKQRFPSBELBTCM-CQWHDJOUSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cells assessed as dissociation constant using furimazine as substrate preincubated for 1 hr followed by substrate addition for mins and measured every hour for 3 hrs by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1028.94
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: DFSDWMDGQRZNDD-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 622.64, ALogP 3.46, HBA 5, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): CCCCCCCNc1ccc(-c2cccs2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: CVQMCDPFYRHOSJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH-477 induced cAMP production incubated for 30 mins by luminescence based analysis
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 450.69, ALogP 7.5, HBA 3, HBD 2, PSA 41.13, QED 0.37
Compound (SMILES): CCCCCCNC(=O)c1ccccc1SC(C)=O
InChIKey: KGAGFWKNDZFSNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Covalent inhibition of recombinant ovine COX-1 using arachidonic acid as substrate assessed as reduction in PGE2 production preincubated with compound for 5 hrs followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.4, ALogP 3.64, HBA 3, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCCCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
InChIKey: KQLCLPUEULYDKB-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.68, ALogP 3.31, HBA 8, HBD 3, PSA 123.19, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sccc23)cc1
InChIKey: XFBMKRSGIRFGMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.38, ALogP 2.84, HBA 6, HBD 1, PSA 71.95, QED 0.81
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(-c2ccccc2-c2ccccc2)cc1)C(=O)O
InChIKey: AJQMALTYAPPWQM-PMERELPUSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 619.61, ALogP 6.22, HBA 8, HBD 3, PSA 154.61, QED 0.07
Compound (SMILES): CC(C)(C)c1cccc(-c2ccc(Oc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc2)c1
InChIKey: JDIJAYDGODRHRO-MHZLTWQESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 599.62, ALogP 5.85, HBA 8, HBD 3, PSA 154.61, QED 0.11
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCCC(F)(F)F)cc3F)[nH]c(=O)c2-c2nnn[nH]2)cc1
InChIKey: QGCSAFLXFPIHHO-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.46, ALogP 5.45, HBA 5, HBD 2, PSA 96.55, QED 0.25
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccccc2OC2CCNC2)c(Cl)c1Cl.Cl
InChIKey: KKUSDYUAEFGVEB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.24, ALogP 3.62, HBA 3, HBD 3, PSA 66.15, QED 0.79
Compound (SMILES): O=C(OCc1cccc(O)c1O)c1ccc(O)c(CO)c1
InChIKey: BSYUPEWXJOADHQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Binding affinity to NOX2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 290.27, ALogP 1.65, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3c(Cl)cccc32)cc1
InChIKey: UCSKFUJDLHJCSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cells using RHKKAc (379 to 382 residues) fluorogenic peptide as substrate and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.74, ALogP 1.51, HBA 5, HBD 3, PSA 104.19, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: AVZVOAYNKPZQQY-INIZCTEOSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.44, ALogP 1.36, HBA 6, HBD 6, PSA 191.9, QED 0.16
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(NCc4cc(F)cc(F)c4)cc23)cc1
InChIKey: DCJGWITYNVWXGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 365.38, ALogP 5.13, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): CC(O)CCN(C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCN(C)CC1
InChIKey: VPIMQKCPFWKIKW-ALPZNFTHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.61, ALogP -0.27, HBA 12, HBD 4, PSA 168.02, QED 0.32
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCCC1
InChIKey: OWYNYCCFQVSEKU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.36, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)cc1O
InChIKey: GRZFSHZKIQEIQO-HWKANZROSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Mixed type inhibition of DPP4 (unknown origin) using varying concentrations of GP-BAN as substrate assessed as inhibition constant
Measurement: Ki = 23060 nM (pChEMBL 4.639999866485596)
Descriptors: MW 334.76, ALogP 3.66, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cn1
InChIKey: MVNYKVINMHFASR-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.63, ALogP 2.16, HBA 9, HBD 2, PSA 120.42, QED 0.52
Compound (SMILES): Oc1ccc(-c2cccc(Cl)c2)cc1O
InChIKey: VUJAOJNAJBGLGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 220.66, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: TWEJBFSXYBSODY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 212.23, ALogP 3.07, HBA 2, HBD 0, PSA 36.68, QED 0.73
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: KXGAXBQMQNDDPA-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 515.53, ALogP 1.26, HBA 12, HBD 5, PSA 178.26, QED 0.23
Compound (SMILES): N[C@@H](CC(=O)N1CCCN(CC(=O)NCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)C(=O)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: BFKUZNKHFMSFNZ-NUJKLWKHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1151.15
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIKey: DVDVAPVZGWMKJO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 15.26 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.27, ALogP 4.47, HBA 3, HBD 1, PSA 80.44, QED 0.66
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2cc(Cl)cc(Cl)c2)c(F)c1
InChIKey: OBXTUDUYNLZZKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 327.18, ALogP 5.16, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1ccc(O)cc1)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C[C@H](CCSC)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)[C@H](C)CC)S(=O)(=O)CC(C)C)S(=O)(=O)c1ccc(C(=O)O)cc1)S(=O)(=O)CC(C)C)C(N)=O
InChIKey: SIEYMSQTICWOBT-VJFZEJEASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72502
Assay: Binding affinity to HIV1 GP41 using GP41 NHR derived N36 peptide assessed as binding constant in presence of C34 by fluorescence polarization assay
Measurement: Kd > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 4278.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(F)cc3)C2)nc1
InChIKey: ZLHNFAACGAYJNG-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 395.49, ALogP 1.43, HBA 5, HBD 3, PSA 100.35, QED 0.67
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: RFCKPYDIVSWNOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor stably expressed in HEK293 cells assessed as inhibition constant by competitive binding based radioligand depletion assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 310.44, ALogP 4.69, HBA 3, HBD 1, PSA 24.5, QED 0.75
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1ccccc1
InChIKey: RWUZMBKGQKWJSD-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 3176.87 nM (pChEMBL 5.5)
Descriptors: MW 528.04, ALogP 3.87, HBA 7, HBD 6, PSA 140.3, QED 0.15
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cc4ccccc4s3)nc2c1F
InChIKey: PBDFTLJHVGWJSB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.55, ALogP 4.63, HBA 9, HBD 2, PSA 96.78, QED 0.34
Compound (SMILES): CCCN(CCCc1ccccc1O)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: BQSASZSZALQMLC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 419.57, ALogP 5.82, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CN2CCC(Cc3ccccc3)CC2)[C@H](O)C1
InChIKey: FVPJVVCEMRSGLC-CIQXWFTPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 345.53, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccc(F)cc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: PWACBUJYUQYOBO-WLLNWOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of androgen receptor degradation in human LNCaP cells incubated for 24 hrs by ELISA
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 491.63, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc2ccccc2c1
InChIKey: OHHDARJKCBMQPQ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 565.63, ALogP 4.06, HBA 8, HBD 3, PSA 146.16, QED 0.22
Compound (SMILES): O=C(CCCN(c1ccccc1)c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: FUKBKCOIFKTZOV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 in human NCI-H1373 cells assessed as increase in STAT1 phosphorylation at Tyr701 residue incubated for 48 hrs by LANCE Ultra TR-FRET assay
Measurement: EC50 = 74.08 nM (pChEMBL 7.130000114440918)
Descriptors: MW 555.48, ALogP 3.86, HBA 7, HBD 1, PSA 98.32, QED 0.44
Compound (SMILES): COc1cc(C(=O)c2cn(-c3cccc(S(N)(=O)=O)c3)c3ccccc23)cc(OC)c1OC
InChIKey: HYIVABKUWHLVSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 228.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.52, ALogP 3.53, HBA 7, HBD 1, PSA 109.85, QED 0.42
Compound (SMILES): O=C1NC(N[C@H]2CCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JXQZHHAAJMQJKU-RYPVXOHGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 5895 nM (pChEMBL 5.230000019073486)
Descriptors: MW 328.4, ALogP 1.89, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): N#CC(C#N)=Cc1ccc2ccn(Cc3ccccc3)c2c1
InChIKey: GRTMJMCZTXWTCF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): Cc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1I
InChIKey: CFNIOXPJKMNHIF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.28, ALogP 2.67, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCC(=O)NCC#Cc1ccc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)cc1C
InChIKey: ZKOMNATYRKNEEF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as accumulation of Ub-GFP incubated for 6 hrs by confocal microscopic analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.63, ALogP 4.63, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-WQVXJKCVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c(O)cn2)cc1
InChIKey: KCMYMJYVLUDHRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 23.56 nM (pChEMBL 7.630000114440918)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 4, PSA 111.55, QED 0.4
Compound (SMILES): N[C@@H](COP(=O)(O)OCCOC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: WUKVIRFHZFEERG-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.49, ALogP 3.74, HBA 9, HBD 3, PSA 171.68, QED 0.11
Compound (SMILES): CC(C)c1cccc(CNCC(O)CNC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: LHYAJFLALQIPKQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.59, ALogP 4.6, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCOCCN1c2ccccc2Sc2ccccc21
InChIKey: CPLUDDZZLTXBHC-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 550.7, ALogP 4.59, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): O=C(Cc1ccc(Cl)nc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: ORSAQUJQXHBENL-AWEZNQCLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.81, ALogP 2.78, HBA 5, HBD 2, PSA 96.45, QED 0.57
Compound (SMILES): O=C(Nc1nc2c(s1)Cc1ccccc1-2)C12CC3CC(CC1C3)C2
InChIKey: XAHHIVKKZGCGTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 336.46, ALogP 4.48, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCC(=O)c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1N[C@@H](C)CC
InChIKey: YJHQKHRGRXRQHB-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.57, ALogP 3.62, HBA 10, HBD 2, PSA 131.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: LPOJLKJAYFPPCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.38, ALogP 2.81, HBA 4, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCCCCCCCCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: UHNQTDVDORDMCY-HHHXNRCGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 630.84, ALogP 8.08, HBA 8, HBD 1, PSA 162.36, QED 0.06
Compound (SMILES): CC(C)CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: PKNAZDWPNWMKTE-CAQMSIDYSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57