lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LZBOBIXSMDCUFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.4, ALogP 3.64, HBA 7, HBD 1, PSA 116.7, QED 0.54
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: GODRNGSVIZIHOY-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 354.8, ALogP 3.63, HBA 5, HBD 2, PSA 90.8, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XMYXVLTZZSGVJP-XMYMXUETSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3784.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RSJXDEAMGGTCOH-JQJHLDHWSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Inhibition of Frizzled-7 in HEK293 cells expressing Wnt assessed as reduction in Wnt signaling by firefly luciferase reporter gene assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 3294.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WVZOVKXSKLJEMQ-YBDGFBTASA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 3742.24
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OCOP(=O)(O)O
InChIKey: WRCWXUQRSGZPNQ-BAGYTPMASA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 772.65, ALogP 1.3, HBA 12, HBD 8, PSA 317.87, QED 0.02
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: UGDNJOZZYFGNIL-VMTBQTDASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 468.48, ALogP 5.63, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)N3c4ccccc4CCc4ccccc43)n(-c3ccccc3)n2)cc1C
InChIKey: ZFGJKGPMONGQDN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 586.76, ALogP 7.6, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AQFSRNQRSXLKSH-UWHLTILDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 622.13, ALogP -1.64, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): CCCCN(c1nc2cc(NC(=O)NC)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BMVNOIQEOAAUNH-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97468
Assay: Inhibition of chemR23 expressed in mouse BA/F3 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 510.6, ALogP 5.79, HBA 7, HBD 3, PSA 124.86, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: GCFYEXIGUMACTD-SIKLNZKXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.49, ALogP 4.71, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C5CCOCC5)c4)c3)sc2n1
InChIKey: OFSKUEOYMGTDAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.71, ALogP 3.78, HBA 9, HBD 3, PSA 110.33, QED 0.32
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C1CC1C
InChIKey: BXAUFJXUGUHNJK-HIKJHPNQSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 744.75, ALogP 2.42, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): COc1c(O)cc2cc1C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
InChIKey: JEUQLXDDLTYVHW-DMHCTVTRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 32 hrs by fluorescence polarization assay
Measurement: IC50 = 8.319 nM (pChEMBL 8.079999923706055)
Descriptors: MW 562.7, ALogP 4.48, HBA 8, HBD 4, PSA 149.57, QED 0.39
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: BQFUFRJUGDYITB-CDIODLITSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 4a ED43 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 883.02, ALogP 7.59, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OKVFYCSQWCMGLT-MHWRWJLKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 389.39, ALogP 1.85, HBA 6, HBD 2, PSA 149.47, QED 0.25
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: RNXBQIJUOJFKHW-ISDWHQCUSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris using NleTDY-pNA as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1493.69
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cncc2C(N)=N1
InChIKey: OBLWDHIBZWAGSY-FQEVSTJZSA-N
Target: Voltage-gated delayed rectifier potassium channel KCNH1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95259
Assay: Inhibition of human ERG
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.39, ALogP 2.18, HBA 7, HBD 2, PSA 121.98, QED 0.71
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant N-terminal GST-tagged CDK4 (S4-E303 residues)/Cyclin D1 (Q4-I295 residues) expressed in sf9 cells using RB-CTF as substrate incubated for 90 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC(C)=O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: CQSSSZPEGKPOOV-MWKAPQDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-IBNtxA from mouse mu opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 442.51, ALogP 2.78, HBA 8, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): COc1cccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)c1
InChIKey: XRWPMSSCPKNFEZ-ICBNADEASA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity at recombinant human C-terminal Galectin 8 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 446.35, ALogP 3.01, HBA 7, HBD 4, PSA 91.18, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DVOPLOZNMYNSFQ-FUYGJAMISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 3620.08
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: YYPCMHMJIQOTMJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 TL domain in human platelets assessed as gamma-thrombin-induced PAC1 binding response preincubated for 20 mins followed by agonist addition for 20 mins by FITC based flow cytometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): NCCCCO[C@H]1[C@H](O)[C@H](OCc2ccccc2)COCCCc2cccc(O)c2C(=O)OC[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ASFVRFFSISMECP-IVXDXFGKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 659.78, ALogP 3.79, HBA 9, HBD 5, PSA 165.36, QED 0.12
Compound (SMILES): O=C(O)CCCCCCCNn1nnc2ccccc21
InChIKey: XRQULSHHDALTQA-UHFFFAOYSA-N
Target: Cytochrome P450 4F12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCS2
Assay: Inhibition of recombinant human CYP4F12 expressed in baculovirus infected insect cells using Luc-BE as substrate preincubated with NADPH for 30 mins followed by substrate addition and measured after 10 mins by P450-glo luciferase based luminescence assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 276.34, ALogP 2.4, HBA 5, HBD 2, PSA 80.04, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(F)cc(O)cc1F)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: MTGSOEVXAGMOAH-KNPWEDGTSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 962.07, ALogP -1.63, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1cc(Br)c[nH]1
InChIKey: AFACNZCWWHVATI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO transfected in P815 cells assessed as reduction in L-Kyn level measured after 16 hrs by HPLC analysis
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 409.29, ALogP 4.11, HBA 3, HBD 2, PSA 62.71, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(Oc3ccccc3)Oc3ccccc3)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LVFDHYNQWNDSNV-CZNDPXEESA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 705.75, ALogP 6.95, HBA 9, HBD 3, PSA 156.64, QED 0.02
Compound (SMILES): NCc1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: XYLRQUQSEDKMOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 230.22, ALogP 0.4, HBA 5, HBD 1, PSA 117.4, QED 0.59
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CN2CCC2)ccc1F
InChIKey: JYEYDNUQQSHVRP-ZDUSSCGKSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 499.01, ALogP 5.25, HBA 6, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: AESNQDKYBMHMQI-HDFQZRMESA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 613.67, ALogP 2.42, HBA 8, HBD 6, PSA 215.33, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccncc3)ccc2=O)cc1
InChIKey: KVHNZCAUPUTYLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 227.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 328.35, ALogP 0.94, HBA 6, HBD 1, PSA 107.94, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A catalytic domain (580 to 919 residues) (unknown origin) expressed in Escherichia coli BL21 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): CC[C@]12C=C(C(=O)OC)n3c(c(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]1N(C#N)CCC2
InChIKey: IUXSPRUXYTWDEG-UHSQPCAPSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human Gi/o-coupled FPR1 expressed in CHOK1 cells assessed as reduction in WKYMVm-NH2-induced beta-arrestin 2 recruitment incubated for 30 mins followed by WKYMVm-NH2 addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 561.48, ALogP 5.42, HBA 6, HBD 1, PSA 87.36, QED 0.32
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: RIQKTOBOZOKROC-QGZVFWFLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.49, ALogP 3.62, HBA 5, HBD 3, PSA 111.63, QED 0.14
Compound (SMILES): COc1ccc2[nH]cc(-c3cncn3C)c2c1F
InChIKey: SZPZXWFDODZFDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 245.26, ALogP 2.72, HBA 3, HBD 1, PSA 42.84, QED 0.75
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c3ccc(OC)cc23)[nH]1
InChIKey: FVEMRTJJWDWVSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 5.09, HBA 6, HBD 2, PSA 106.08, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXEYAAMYAQFZGM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 555.6, ALogP 4.48, HBA 9, HBD 3, PSA 111.72, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK7 (Glu23 to His252 residues) expressed in mouse NS0 cells using 5-FAM-E-A-L-Y-L-V-S-G-C(5-TAMRA) as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(C(F)(F)F)c1F
InChIKey: ZWOOJRQFYXEPBG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 285.24, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.69
Compound (SMILES): O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GDIBJVNIOUMNGG-JUBDITTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.33, ALogP 3.05, HBA 4, HBD 3, PSA 103.7, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1
InChIKey: RRMJMHOQSALEJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) (unknown origin) L858R/T790M mutant expressed in baculovirus infected Sf21 insect cells using AQT0734 as substrate measured up to 240 mins by fluorescence assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 554.66, ALogP 4.1, HBA 10, HBD 2, PSA 109.67, QED 0.28
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
InChIKey: XFLAQLCDMJRPFH-HXUWFJFHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of His-tagged human TrkB expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.48, ALogP 4.82, HBA 6, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): CC(=O)/C(=C\c1ccccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JJUIDVDVQGZFGE-XNTDXEJSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 378.84, ALogP 2.6, HBA 4, HBD 2, PSA 106.33, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1CO
InChIKey: MFJMECBECSYCCV-LVOOAJGHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.46, ALogP 4.29, HBA 8, HBD 1, PSA 94.1, QED 0.54
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)n3-c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UBNGBOPIZHLQTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.55, ALogP 2.71, HBA 6, HBD 2, PSA 114.08, QED 0.6
Compound (SMILES): O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIKey: CJQKVLAROVGJQO-CQSZACIVSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene assessed as reduction in IL4-induced STAT6 phosphorylation incubated for 2 hrs by FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 394.37, ALogP 2.06, HBA 7, HBD 3, PSA 117.69, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 551.69, ALogP 4.54, HBA 8, HBD 1, PSA 112.57, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIKey: ZPNTXOKOIHPCLI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR triple T790M/L858R/C797S mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as reduction in cell growth incubated for 72 hrs in presence of 1 ug/ml Cetuximab by celltiter-glo luminescent cell viability assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.6, ALogP 6.27, HBA 5, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(C(=O)O)cc(S(N)(=O)=O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: CCKFPUDNNBCSBW-DENIHFKCSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 563.63, ALogP 1.72, HBA 8, HBD 5, PSA 209.09, QED 0.07
Compound (SMILES): CC1(C)[C@H]2C[C@@H]3OB([C@@H]4CCCN4C(=O)c4cccc5c4C(=O)N(Cc4ccccc4)C5)O[C@]3(C)[C@@H]1C2
InChIKey: APHGNHQPDNKIMX-VUHXKOJWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 2 hrs before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 498.43
Compound (SMILES): O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RDOVCRGSBIJPRK-DEOSSOPVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 543.15
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: HCUDIDGNSWYWHQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cncnc6)c5)CC4)cn3)nccc12
InChIKey: CYMWJZQYPTVZRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 478.56, ALogP 3.38, HBA 8, HBD 1, PSA 105.48, QED 0.4
Compound (SMILES): CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBIUADIJQPJQEZ-VIDOSBHOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293T/17 cells assessed as increase in intracellular cAMP level incubated for 30 mins by ELISA
Measurement: EC50 = 19.92 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.5, ALogP 3.37, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccccc1F
InChIKey: QEEPXSHOUBCRGQ-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of FLAG-tagged Bcl-3 (unknown origin) expressed in HEK293 cells assessed as reduction in Bcl3 binding to its cognate protein partner NFKB1 (p50) incubated for 24 hrs by indirect sandwich ELISA
Measurement: IC50 = 385.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 371.41, ALogP 2.14, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Cc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)o1
InChIKey: RTYCQDBBCMTUFF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 394.43, ALogP 3.55, HBA 5, HBD 2, PSA 94.22, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: YNOSPCCUIVJJDQ-QORCZRPOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.75, ALogP -0.96, HBA 7, HBD 10, PSA 265.86, QED 0.05
Compound (SMILES): Cc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: PKNARXWREUKPBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.4, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CN(c1cc(C(F)(F)F)nc(OCCC(=O)O)n1)c1cccc2c1CCC2
InChIKey: YMSJOQCCWIPKGF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to recombinant RXRalpha (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.35, ALogP 3.61, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ncc(-c4ccccc4)o3)n2)cc1
InChIKey: FFAHJLYXBNJYCX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: MVBJZEXEUAHMFY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.52, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: SFQMDVJNIAAAJA-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 408.43, ALogP 3.79, HBA 4, HBD 2, PSA 81.08, QED 0.67
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1
InChIKey: YUVLZPSSXDFUHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 356.43, ALogP 4.01, HBA 4, HBD 2, PSA 91.8, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(CNCP(=O)(O)O)cc(OCC)c2)o1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: XNYLAILLMYSRLL-OHIDFYLOSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 596.62, ALogP 3.2, HBA 8, HBD 6, PSA 190.67, QED 0.04
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1NCCC2
InChIKey: KTZCJCXTRKVNRN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His-tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide as substrate after 90 mins by HTRF assay
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.36, ALogP 2.07, HBA 6, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.OCC(CNCCOc1ccccc1)OC(c1ccccc1)c1ccccc1
InChIKey: ZIWZBZHKJGFBBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cells incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 377.48, ALogP 3.82, HBA 4, HBD 2, PSA 50.72, QED 0.5
Compound (SMILES): Fc1cc(-c2ccc3ccncc3n2)ccn1
InChIKey: MCIRSVXTCLMZIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.23, ALogP 2.83, HBA 3, HBD 0, PSA 38.67, QED 0.6
Compound (SMILES): N#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
InChIKey: UJIAUZYNODIQTQ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 5.44, HBA 5, HBD 0, PSA 65.16, QED 0.35
Compound (SMILES): O=C1CN(c2nccc3ccccc23)CCN1CCCNc1cc(=O)oc2ccccc12
InChIKey: YTDKGEYCTSUSHX-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.49, ALogP 3.49, HBA 6, HBD 1, PSA 78.68, QED 0.37
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N
InChIKey: KSNRPWDSUMXQLE-ZNFPLGDCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression system using FITC-C6-KKAEEEEYFELVAKK-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 517.48, ALogP 4.29, HBA 6, HBD 2, PSA 116.47, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIKey: BFZNFCWCVKLXCA-CCNCKIRNSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 843.91, ALogP 3.41, HBA 12, HBD 5, PSA 268.26, QED 0.04
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(O)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: YINDRUSRMMISNK-DJKKODMXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 401.41, ALogP -0.03, HBA 9, HBD 4, PSA 178.58, QED 0.34
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
InChIKey: BZIRYGJWYVOQKT-XLNRJJMWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 481.33, ALogP 1.82, HBA 7, HBD 2, PSA 131.16, QED 0.48
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant RET V804L (unknown origin) incubated for 120 mins by Perkin Elmer electrophoretic mobility shift platform method
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VHSDQHXFXUXCAV-BFSKDTMHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 3698.15
Compound (SMILES): CCCCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2ccccc21
InChIKey: WHCXRHXQUGBZJP-VHXPQNKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.51, ALogP 5.79, HBA 3, HBD 0, PSA 34.36, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccccc1Cl
InChIKey: QJJDIUNMMGRAIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1
Measurement: Ki = 2460.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccnc(OC)n2)c1
InChIKey: VSKHYENQVDBHGA-GOSISDBHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 443.5, ALogP 2, HBA 7, HBD 3, PSA 133.75, QED 0.14
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: JUGHNRPOVUAYQU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: LONHSJPQMVJGLT-ZCBIBPQVSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 790.93, ALogP -4.61, HBA 11, HBD 12, PSA 340.61, QED 0.03
Compound (SMILES): COc1ccccc1OCCNCC1OCCOC1(c1ccccc1)c1ccccc1
InChIKey: XPLYYMRQGCFSNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in human HeLa cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.52, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.53
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(Br)cc12
InChIKey: DSZXDXJQQMEDRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 290.16, ALogP 3.81, HBA 2, HBD 1, PSA 33.61, QED 0.76