lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)C1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: XXHAOEBDJOPGRH-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.48, ALogP 4.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: WEVCINXYQNPXDG-NGUNKWLVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 962.12, ALogP -3.62, HBA 12, HBD 12, PSA 372.62, QED 0.06
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc(OC)cc3)cc2)ccc1N
InChIKey: PBQDGEKTDHPEJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Fluor-de-Lys as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 391.43, ALogP 3.68, HBA 5, HBD 3, PSA 102.68, QED 0.56
Compound (SMILES): CCN(Cc1ccc(OC)cc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: MXONEOUVLDILIN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.48
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccc(Br)cc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1
InChIKey: GOJHKUQOTUCVQG-VMTVTTGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 639.31, ALogP 3.78, HBA 8, HBD 2, PSA 122.74, QED 0.23
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc2cc(Cl)cc(Cl)c2o1
InChIKey: RIRQEBNEBGRASB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 493.4, ALogP 6.79, HBA 6, HBD 1, PSA 83.73, QED 0.26
Compound (SMILES): CCSP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: DPWUIFSNYYMDBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.39, ALogP 2.98, HBA 5, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: CVLXNRIQVFIVGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 (866 to end residues) GEEPLYWSFPAKK as substrate after 40 mins in presence of [gamma33P]-ATP by scintillation counting based radiometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.59, ALogP 4.01, HBA 8, HBD 2, PSA 82.34, QED 0.52
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1OC
InChIKey: LTXIWGKPXJBTIW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 427.89, ALogP 3.45, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCOCC3)cc2-c2ccc(F)cc2)cc1
InChIKey: MDNGVNGUCZXHHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of Sprague-Dawley rat 5-LOX assessed as calcium ionophore A23187-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition and measured after 30 mins by ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.46, ALogP 1.8, HBA 6, HBD 1, PSA 107.52, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)cc1C
InChIKey: ZTNWTVVQAQGDNV-NQANJDNISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 571.71, ALogP 2.34, HBA 8, HBD 6, PSA 148.71, QED 0.25
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(=O)Nc2ccccc2)nc1OCCO
InChIKey: ODOHYBAWFJRUBM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 592.67, ALogP 5, HBA 9, HBD 3, PSA 148.97, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cn2)CC1
InChIKey: RCGUJMAODPHJSP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 2717 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.47, ALogP 5.06, HBA 4, HBD 1, PSA 48.05, QED 0.49
Compound (SMILES): Cl.O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AJPUWDQEPRUPMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 517.62, ALogP 5.75, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AOUJYKTVAHPJSB-QMMMGPOBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.21, ALogP 2.16, HBA 4, HBD 2, PSA 73.8, QED 0.88
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1ccco1
InChIKey: MRUNWTOEZIGJBB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.38, ALogP 3.35, HBA 7, HBD 1, PSA 112.52, QED 0.73
Compound (SMILES): N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: XHGQHKSZUGARHU-VJTNSULXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.43, ALogP 1.03, HBA 4, HBD 1, PSA 58.8, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC1CCC2CCCCC2C1)C(=O)[C@@]1(C)CO1
InChIKey: QPWLTOGUQNFEHS-BGWFXDBJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity (unknown origin) by cell based ABPP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 713.92, ALogP 5.07, HBA 7, HBD 4, PSA 191.68, QED 0.08
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: GLQNBSIJIWJTAF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 409.9, ALogP 6.17, HBA 4, HBD 2, PSA 63.25, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: NVNKICRJZZVDMB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCc2cccc3c(c[nH]c23)C[C@@H]1C(N)=O
InChIKey: JQJLVAXZJTYVQY-XFTNXAEASA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human fibronectin binding to human integrin alpha5beta1 incubated for 1 hr by ELISA
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 774.88, ALogP -0.7, HBA 8, HBD 10, PSA 294.79, QED 0.07
Compound (SMILES): O=C(NCc1cccnn1)c1coc(C2CN(CCc3nc4c(F)cccc4[nH]3)C2)n1
InChIKey: MTOGOEJAMVEPHQ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.44, ALogP 2.05, HBA 7, HBD 2, PSA 112.83, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1
InChIKey: PRZQRZSCFWKYBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.48, ALogP 2.94, HBA 9, HBD 1, PSA 116.82, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cccnc1
InChIKey: WFLPERLYBCBHLO-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR2 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 385.39, ALogP 5.27, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: VOXYABSFWCBZKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.67, ALogP 5.51, HBA 6, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)C[C@@H](O)[C@H]2Cc2ccccc2)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: WULXGJCITWEMTD-JJEOQYAHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) catalytic activity using alpha-KG as substrate assessed as decrease in D-2-HG production after 45 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 488.98, ALogP 4.2, HBA 7, HBD 2, PSA 96.17, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ARSRPMMXCDOZIA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 339.18, ALogP 3.04, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): Cc1ccc(-c2[nH]c3ncccc3c2CCC(=O)N2CCOC[C@H]2c2nc3ccccc3[nH]2)c(-c2ccccc2)c1
InChIKey: NWWYHKMOCXEJLJ-PMERELPUSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using PT22-Nedd8-Cul4A as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.66, ALogP 6.61, HBA 4, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): O=C(O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIKey: RCEYSQYPPMHENR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21
InChIKey: LYYWIICEGIMSTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 349.39, ALogP 3.16, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(C(=O)O)cc2)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: PPJJVBFODUWVGH-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 576.74, ALogP 4.17, HBA 6, HBD 4, PSA 120, QED 0.28
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCCCC2)cc1
InChIKey: GRBUWTUDLWPUFY-RCCKNPSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 372.49, ALogP 3.16, HBA 5, HBD 2, PSA 87.79, QED 0.62
Compound (SMILES): COc1cc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: NFUNPZHOYQJPEH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 657.2, ALogP 3.82, HBA 10, HBD 2, PSA 140.31, QED 0.33
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 441.22
Compound (SMILES): Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2Br)CC1
InChIKey: NIGSHUCAVVQZLX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of (-)-Englerin-activated human TRPC5 channel expressed in HEK293 cells measured at holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.26, ALogP 2.16, HBA 4, HBD 1, PSA 52.23, QED 0.91
Compound (SMILES): Cn1ncc2cc(-c3ccc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)c3)ccc21
InChIKey: CEBODDRYMRREQK-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.4, ALogP 2.66, HBA 5, HBD 1, PSA 73.95, QED 0.73
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NCc3ccccc3)CCCC(C)(C)[C@@H]1CC2
InChIKey: IMBHCPOQJNRSOS-KDYSTLNUSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 421.58, ALogP 5.55, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): C[C@@H]1OCC2(CCN(c3ncc(Sc4cccnc4C(F)(F)F)c(=O)[nH]3)CC2)[C@@H]1N
InChIKey: CUPNFYMVCDYJQD-SMDDNHRTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 2.67, HBA 7, HBD 2, PSA 97.13, QED 0.76
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(C(F)F)c4n3)ccc2C2(CC2)C1
InChIKey: MTKUPYVBTYRGEW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human NCI-H1299 cells assessed as reduction in Cdc2 phosphorylation at Tyr15 residue measured after 6 hrs by ELISA
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.39, ALogP 6.25, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): CC(=O)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1F
InChIKey: RQCFNYSZDAYVKF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 449.48, ALogP 4.36, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccccc1)=N/O
InChIKey: GJZBDHGVQJXEAQ-GXDHUFHOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.32, ALogP -0.54, HBA 5, HBD 3, PSA 121.85, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
InChIKey: OMRMJPJSXPRGHA-SVBPBHIXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 17610 nM (pChEMBL 4.75)
Descriptors: MW 529.64, ALogP 3.94, HBA 5, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(N(C)S(C)(=O)=O)c4)n3)cc2)C(C)(C)C)cc1
InChIKey: MVULIYLBRNHLEE-LFHXYJAASA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human FAK using poly (Glu,Tyr) as substrate by radiometric HotSpot kinase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 996.15, ALogP 6.27, HBA 14, HBD 5, PSA 217.31, QED 0.05
Compound (SMILES): COc1cc2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
InChIKey: ZVEOYXBOCQWWQG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 6.37, HBA 5, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): Cc1ccc2nc(-c3ccc4nc(-c5ccc(NC(=O)c6ccc7nc(-c8ccc(N)cc8)sc7c6)cc5)sc4c3)sc2c1S(=O)(=O)O.N
InChIKey: PBLVYNVOMAOQEX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS3 helicase incubated for 2 mins followed by ATP addition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 705.87, ALogP 8.91, HBA 10, HBD 3, PSA 148.16, QED 0.11
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: RPZIXRBMHRKWST-IBGZPJMESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
Compound (SMILES): Nc1nc2[nH]c(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: VFYUKZOGWIMWFW-AWEZNQCLSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Inhibition of human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue fluorescence analysis
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 443.42, ALogP 0.5, HBA 7, HBD 6, PSA 200.49, QED 0.26
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cc1Cl
InChIKey: RUOURBQWRICTBV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 479.96, ALogP 4.29, HBA 6, HBD 1, PSA 90.29, QED 0.55
Compound (SMILES): N#CN1CCC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
InChIKey: NXMCBHBXMNGZKB-ZDUSSCGKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.4, ALogP 2.94, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: RWXXRXXISUOENX-MUVJKTISSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at urotensin 2 receptor (unknown origin) expressed in HEK293 cells co-expressing Gq-polycistronic BRET biosensor assessed as induction of Gq activation measured for 5 mins by luminescence detection based BRET assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1031.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: NCYBYMJGKVSPGO-HMFNPYKZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 3934.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WPBXUCGYRGXSCG-LVFYHKNWSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC as substrate measured after 3 hrs in presence of NAD+ and trypsin by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 998.2, ALogP 1.38, HBA 12, HBD 14, PSA 386.44, QED 0.02
Compound (SMILES): CN(C(=O)N1CC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: KPQGASUHICPWBI-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 284.36, ALogP 1.69, HBA 3, HBD 0, PSA 50.58, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCCCC3)cc2)cc1
InChIKey: OBUCNZWFJVWGQT-XSFVSMFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.47, ALogP 2.77, HBA 5, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1OC
InChIKey: POPSVOIOQBJNRZ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 441.92, ALogP 4.01, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): CCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1
InChIKey: HPAGFWZVTGGUPS-YZVOILCLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of purified human 20S immunoproteasome beta1 subunit using Ac-Pro-Ala-Leu-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.49, ALogP 1.32, HBA 5, HBD 3, PSA 108.03, QED 0.33
Compound (SMILES): CC1CCCc2c(-c3ccc(C#N)cc3)nc(N)nc21
InChIKey: IQLYDLVPXXEKIO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 264.33, ALogP 3.04, HBA 4, HBD 1, PSA 75.59, QED 0.86
Compound (SMILES): Cc1ccc(-c2cnc3nc(C(=O)CCCCCc4ccccc4)oc3c2)cc1
InChIKey: XDHONXIOZAUYDB-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes assessed as inhibition constant pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 384.48, ALogP 6.18, HBA 4, HBD 0, PSA 55.99, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(C1=CCNCC1)cn2S(=O)(=O)c1ccc2cccnc2c1
InChIKey: YMLDFYDEWIBRLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human D2L receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 419.51, ALogP 3.81, HBA 6, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): Cc1ccccc1-n1cc(C(=O)NCc2ccc(C(=O)NC3CC3)cc2)cn1
InChIKey: ZWTVTWYFXGIJFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 374.44, ALogP 3, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc(O)c2)nc2sc(-c3ccccc3)nc12
InChIKey: JCWKGEUAMLOCDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.38, ALogP 3.71, HBA 6, HBD 2, PSA 84.92, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: RAUUYSZJYAAMLH-GEHUGKSASA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 2175.64
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@@H]1Cc2ccc(F)cc21
InChIKey: ZYPFVFRPQQRTIM-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells stimulated with IFNgamma using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 263.23, ALogP 0.81, HBA 6, HBD 3, PSA 109.56, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: FJEALMIHSLGRFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 573.55, ALogP 5.87, HBA 7, HBD 1, PSA 93.01, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(I)nn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIKey: PURWERDQGTYMKC-KVQBGUIXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.22, ALogP -1.12, HBA 10, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1NC(=O)c1cnc(-c2ccccc2)s1
InChIKey: WEGYNUFPKWBDSC-AAEUAGOBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.4, ALogP 2.34, HBA 5, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): Cc1ccccc1Sc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: UWLLOFPIUFOKBK-DMDPSCGWSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.52, ALogP 0.74, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): Clc1ccc(Cn2c(CCc3c[nH]cn3)nnc2CCc2c[nH]c3ccccc23)cc1Cl
InChIKey: JVMUTHYIVPUBTB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.39, ALogP 5.41, HBA 4, HBD 2, PSA 75.18, QED 0.32
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C)[C@H](C)C3)cnc12
InChIKey: MHYORVPBRVOLMW-MUUPZMKNSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis in presence of 100% human serum pre-incubated for 30 mins followed by CCL22 addition and measured after 60 mins by chemoTX probe based CellTiter-Glo assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 487.48, ALogP 5.75, HBA 6, HBD 0, PSA 50.08, QED 0.47
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc6c(c5)CCC6)cc4)c12)CCC3
InChIKey: CNIRMIABNMKYRL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.52, ALogP 4.16, HBA 5, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](O)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: TVOXGUCNTJQSOX-YXKAYWIHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 adenosine receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 710.98, ALogP 8.02, HBA 9, HBD 4, PSA 138.21, QED 0.23
Compound (SMILES): Clc1ccc(C#Cc2nc(N[C@@H]3CCOC3)c3nc[nH]c3n2)s1
InChIKey: URIYBOOXAWAEFR-SECBINFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.82, ALogP 2.67, HBA 6, HBD 2, PSA 75.72, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2c(OCc3cn(CCCOc4ccc5ccc(=O)oc5c4)nn3)ccc3ccccc23)cc1
InChIKey: YQXQVCTZLMEEGM-JEPNHJGPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 623.69, ALogP 4.85, HBA 10, HBD 1, PSA 151.9, QED 0.12
Compound (SMILES): CC(=O)/C(=C\c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NDDZSPLPKNIELX-LFIBNONCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 344.39, ALogP 1.95, HBA 4, HBD 2, PSA 106.33, QED 0.49
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)CCC(F)(F)CC2)CC1.Cl
InChIKey: JAMSYTRXVPGULT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter-2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 565.53, ALogP 4.37, HBA 4, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): CC(=O)Nc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: VWBORSFYQPLZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells by radioligand competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.29, ALogP 1.43, HBA 4, HBD 2, PSA 74.85, QED 0.8
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIKey: KHIRYSLWKHQOIK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2cn(Cc3ccc(-c4cncnc4)cc3)nn2)c1)C1CC1
InChIKey: OOZPQMLFFHITCU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 3.8, HBA 6, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc3[nH]ccc23)cc1
InChIKey: PDNBCTLMJPBYSO-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Competitive inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabelled amino-butylidene incorporation in eIF5A using 2 uM of [3H]Spermidine trichloride as substrate after 90 to 120 mins in presence of eIF5A and 250 uM NAD+ by Topcount scintillation counting method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 292.38, ALogP 4.72, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1
InChIKey: MBKPTXRPJHEVJU-CYBMUJFWSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.45, ALogP 1.6, HBA 9, HBD 2, PSA 108.82, QED 0.66
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2ccccc21
InChIKey: CRFIJIVTJBPKIF-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.35, ALogP 2.47, HBA 4, HBD 3, PSA 79.72, QED 0.51
Compound (SMILES): C[C@](O)(Cn1ccc2cc(F)c(-c3ccccc3)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: SPLRKZJEQXTCAM-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 447.9, ALogP 5.36, HBA 4, HBD 2, PSA 78.05, QED 0.43
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: SXIKFYSPTGYTPX-SQJAAADSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1752.1
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(C)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: HOBHTUUIQQNJOF-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.53, ALogP 4.94, HBA 6, HBD 3, PSA 87.14, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: YCVQOWKBUVDTOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of Vps34 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.04, ALogP 4.16, HBA 7, HBD 3, PSA 127.07, QED 0.44
Compound (SMILES): COc1cccc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIKey: LUBZURFFQSNKFL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE at 100 uM using acetylthiocholine iodide as substrate after 10 secs measured at 30 s intervals for two minutes by Ellman's method relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 4.49, HBA 5, HBD 0, PSA 44.87, QED 0.46
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccn3)[nH]n2)C1
InChIKey: JOAIHMFYBJKALC-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 282.31, ALogP 0.76, HBA 5, HBD 2, PSA 97.7, QED 0.81
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cn1
InChIKey: UKXYUWAVQXPACQ-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.33, ALogP 0.77, HBA 6, HBD 1, PSA 86.84, QED 0.85
Compound (SMILES): COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21
InChIKey: NYBQQHJGLBCUBL-IINYFYTJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 1, PSA 39.72, QED 0.87
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DEKAVWSCKVKTIM-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 261.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 594.09, ALogP 6.22, HBA 8, HBD 2, PSA 97.84, QED 0.13
Compound (SMILES): CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccccc1-2
InChIKey: JGSWAGMWZXMFQW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.47, ALogP 2.76, HBA 5, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): COc1cccc(-c2nnn(CC(=O)Nc3cc(C)nn3C3CCCCC3)n2)c1
InChIKey: LFFCOBIBLDHSAX-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.47, ALogP 3, HBA 8, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): CCCCCCC(O)C(=O)O
InChIKey: JKRDADVRIYVCCY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.21, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[S+](C)[O-]
InChIKey: BWDAJPLRCVGTHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 518.64, ALogP 4.33, HBA 8, HBD 2, PSA 107.37, QED 0.24
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N(C1CCC(C)(C)C1)[C@H](C)C(=O)N2C
InChIKey: JCGPEZVAHLBGMA-QSVWIEALSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 521.66, ALogP 4.18, HBA 7, HBD 2, PSA 98.24, QED 0.61