lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: ZZZIKZFFGGRGMK-LIBILWKPSA-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 1653.91
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1Cl
InChIKey: CAQIBAFXOSLMJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.97, ALogP 2.93, HBA 6, HBD 2, PSA 74.27, QED 0.63
Compound (SMILES): CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@H]3CCOc4ccccc43)CN2C1
InChIKey: WQLHYSFOEZZZDD-CFXQRFIISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to cIAP1-BIR3 domain (unknown origin)
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 605.73, ALogP 2.23, HBA 7, HBD 3, PSA 112.24, QED 0.4
Compound (SMILES): COC(=O)c1cccc(Cn2ccc3cc(F)c(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: ZXEKKTLNNNDPGE-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 532.57, ALogP 6.98, HBA 5, HBD 1, PSA 73.46, QED 0.23
Compound (SMILES): CC(C)n1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: OIKURVJDJHDOGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 280.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.5, ALogP 5.04, HBA 4, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): COC(=O)C1=C(C(C)(C)C)NC(=S)N[C@H]1/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: RUKWXWAGVMMELN-RSPDNQDQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) assessed as reduction in nitrophenol production using pNPP as substrate incubated for 30 mins by EnVisionMultilable plate reader based method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.45, ALogP 4.04, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: CAAGBGIETNHIBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.41, ALogP 3.8, HBA 5, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): CC(=O)c1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)c2cc(C(C)C)c(O)c(O)c23)o1
InChIKey: KQJIPTXLVZOAED-QMHKHESXSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 4.51, HBA 7, HBD 2, PSA 113.52, QED 0.56
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: PMMQOFWSZRQWEV-RVTXXDJVSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 583.63, ALogP 3.76, HBA 11, HBD 1, PSA 151.46, QED 0.4
Compound (SMILES): CC(C)(C#N)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cn1
InChIKey: TWOMKSLONYYWCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 383.46, ALogP 3.48, HBA 5, HBD 2, PSA 104.69, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1C
InChIKey: XGMCWHZROLBAAC-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 3.38, HBA 6, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): Clc1cccc(Nc2nc(NC3CCOCC3)nc(-c3ccccc3)n2)c1
InChIKey: PNZPXNFZJCWBDK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 381.87, ALogP 4.53, HBA 6, HBD 2, PSA 71.96, QED 0.68
Compound (SMILES): C=C(C)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: CFJSVUCVZRJFRO-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 481.5, ALogP 4.04, HBA 6, HBD 2, PSA 116.47, QED 0.52
Compound (SMILES): C[C@@H]1COC[C@H](C)N1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: DNBPRGCUSJNFMA-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 439.44, ALogP 1.98, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCCc3ccccc32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: KEJWJZGSUUQLSD-MSCSFMNWSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 634.77, ALogP 1.91, HBA 8, HBD 3, PSA 138.6, QED 0.27
Compound (SMILES): CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KLCYKEGZQVTODT-FGKKXSKESA-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 1820.02
Compound (SMILES): CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
InChIKey: BJRRXLJCIAUKMM-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Binding assay (PTK2B)
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 508.49, ALogP 2.53, HBA 9, HBD 3, PSA 142.1, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MGAMDFRTRYNMCK-QYCBYMGMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1254.5
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: YEPQOFBDMBVDLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.76, ALogP 5.27, HBA 4, HBD 2, PSA 92.43, QED 0.59
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C)CCC3
InChIKey: VYGKFRVQBRFNPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine as substrate preincubated for 20 mins followed by substrate addition and measured upto 5 mins by Ellman's method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 214.31, ALogP 2.85, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)Cc1ccc(O)c(O)c1
InChIKey: RHQUUSAPEMUYFD-CQSZACIVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.38, ALogP 1.68, HBA 6, HBD 4, PSA 91.18, QED 0.41
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: ZWOAYNNVEOKWFP-AUSIDOKSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.61, ALogP 3.47, HBA 7, HBD 4, PSA 158.16, QED 0.08
Compound (SMILES): O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)C1
InChIKey: MPUUZCYNULVABP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.41, ALogP 3.79, HBA 6, HBD 2, PSA 86.8, QED 0.55
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1C(C)c1ccccc1
InChIKey: YJNBVLPRGJAYOP-BZSJEYESSA-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 323.4, ALogP 2.09, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(Cl)c2)cc2[nH]ncc12
InChIKey: AOHRFLGUXHZIPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 351.82, ALogP 3.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccnc(Cl)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JHQWJBGVKVGDEC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 521.99, ALogP 2.65, HBA 10, HBD 1, PSA 117.31, QED 0.36
Compound (SMILES): CC1=C2CC(=O)NCc3cc(Cl)ccc3CNC(=O)OCOC(=O)c3cccc(c3)CNN(CC1)C2=O
InChIKey: OIXMYIMKTMODOP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin 1 using S-2222 as substrate preincubated for 300 secs followed by substrate addition measured after 40 mins
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 526.98, ALogP 2.95, HBA 7, HBD 3, PSA 126.07, QED 0.45
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: UVZWUNSCDXVJEB-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 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.47, ALogP 2.01, HBA 6, HBD 2, PSA 97.02, QED 0.62
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(-c3ccc(F)cc3)cn2)C1
InChIKey: GUPSFTJGPXXICE-OAHLLOKOSA-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 310.33, ALogP 2.17, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: GJKQBEFTWNAPIY-XMIQPDKDSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 863.84, ALogP 2.75, HBA 9, HBD 4, PSA 195.79, QED 0.24
Compound (SMILES): O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1
InChIKey: CMLCPUXRARJXQZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Activation of human Gal4-fused RXRbeta LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.33, ALogP 3.58, HBA 5, HBD 2, PSA 84.34, QED 0.81
Compound (SMILES): N#CCC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: NEDDVDALBLDNRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 443.51, ALogP 3.52, HBA 8, HBD 3, PSA 115.2, QED 0.48
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCN(S(C)(=O)=O)CC5)c4)c3C2)cc1C
InChIKey: JASKIFALTQJGDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 hrs by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.64, ALogP 2.65, HBA 9, HBD 1, PSA 113.44, QED 0.54
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C(C)C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: ANSCAJONNBGMKJ-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 555.73, ALogP 4.52, HBA 7, HBD 0, PSA 77.81, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C(F)(F)[C@@H](/C=C/CCS)NC1=O
InChIKey: KWYJMURUTYYRHS-SOPVHIDDSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 531.68, ALogP 2.16, HBA 8, HBD 4, PSA 112.55, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CFEPMZMIVXUYTF-ZHRVNZTCSA-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 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 948.05, ALogP -2.53, HBA 13, HBD 14, PSA 403.26, QED 0.02
Compound (SMILES): CCc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.Cl
InChIKey: OJEVJBAXYUQNKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 1622 nM (pChEMBL 5.789999961853027)
Descriptors: MW 396.47, ALogP 3.42, HBA 6, HBD 2, PSA 103, QED 0.54
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1cc(Cl)cc(Cl)c1
InChIKey: SCSTUPQPTWXCHZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: JAHZZERYOWPURL-DWACAAAGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GCLKVXOCZDHVEF-DOERNWQRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1821.12
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)cc1
InChIKey: OWTSFHUTRMIOGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using diclofenac as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 450.44, ALogP 3.51, HBA 7, HBD 2, PSA 120.97, QED 0.43
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
InChIKey: KGPBMAROMMRKCL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 419.96, ALogP 2.24, HBA 5, HBD 3, PSA 84.49, QED 0.61
Compound (SMILES): Cc1cc(-n2cc(C(=O)N(C)C)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)[nH]n1
InChIKey: GYPCQEWODOUOAU-ZDUSSCGKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK expressed in HEK293 cells assessed as reduction in ALK autophosphorylation at Tyr1604 residue incubated for 60 mins by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.45, ALogP 3.47, HBA 6, HBD 2, PSA 91.73, QED 0.53
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: MLORPNNAFVCIAY-OAQYLSRUSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.51, ALogP 2.9, HBA 5, HBD 4, PSA 136.04, QED 0.12
Compound (SMILES): CCN(CC)P(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: CUPWFRGLWZHRST-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 371.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.4, ALogP 2.57, HBA 4, HBD 1, PSA 89.7, QED 0.76
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3s2)[s+]1[O-]
InChIKey: WCVRGBYHJOUJQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 305.42, ALogP 4.21, HBA 4, HBD 0, PSA 45.06, QED 0.63
Compound (SMILES): COc1ccc(C(=O)OCc2ccccc2-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: OIYPJAXDTUWFCJ-NRFANRHFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human PLC/PRF/5 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 510.55, ALogP 2.35, HBA 9, HBD 4, PSA 156.7, QED 0.17
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(P(=O)(O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: QKGAJYRKHWRULS-DHIUTWEWSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 563.59, ALogP 3.18, HBA 6, HBD 5, PSA 165.5, QED 0.05
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(O)C=O
InChIKey: FONDNVAUFDYJKF-HLAWJBBLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 662.65, ALogP 1.69, HBA 10, HBD 7, PSA 262.11, QED 0.03
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)C2(c3ccccc3Cl)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: JXAOITUGCKTSTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000548a GABRA1
Measurement: Ki = 250.13 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.37, ALogP 5.1, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3Cl)C2)n1
InChIKey: PHEMBPYKKQICGL-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.91, ALogP 2.11, HBA 6, HBD 1, PSA 115.36, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JVXUNHXYBLGVPM-QHGDRRMBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1863.16
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: AZCVVKKSIGSIBN-NHCUHLMSSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.59, ALogP 3.69, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): O=C1NC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
InChIKey: YZLWXJLWHXPUGR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.42, ALogP 1.89, HBA 4, HBD 2, PSA 78.09, QED 0.82
Compound (SMILES): Fc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: LLEGONWDLMTBGZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-tagged HER4 (682 to 993 residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 519.05, ALogP 6.79, HBA 6, HBD 0, PSA 40.96, QED 0.29
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: GHQAATKKBPYRLU-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1cccc(Cl)c1
InChIKey: KVNKDSQPWALVKE-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cells assessed as increase in calcium influx measured for 300 secs by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 199.66, ALogP 2.48, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(C#N)ccc2C(=O)O)c1=O
InChIKey: BXJCLYZXPDLVFN-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP9 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.46, ALogP 0.58, HBA 8, HBD 2, PSA 134.35, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccncc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: VQJJJXIRLQIHGO-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 458.58, ALogP 5.9, HBA 4, HBD 1, PSA 45.59, QED 0.48
Compound (SMILES): CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1
InChIKey: CIXRBVPFMWBGEY-PZJWPPBQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 476.99, ALogP 1.86, HBA 5, HBD 1, PSA 104.02, QED 0.72
Compound (SMILES): CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
InChIKey: KMESAVNRPDKZCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Selectivity interaction (Eurofins-Panlabs screen) EUB0000542a ALOX5
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 498.47, ALogP 3.8, HBA 8, HBD 1, PSA 103.93, QED 0.37
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(F)(F)F)ccc23)cn1
InChIKey: UYKDOBMAEWQAIT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of PAR1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): CO[C@H]1CN(C#N)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1
InChIKey: FZTPNRYAJIZXCY-IRXDYDNUSA-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 339.4, ALogP 1.34, HBA 6, HBD 0, PSA 74.39, QED 0.79
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(Br)c3c(N)ncnc32)C1
InChIKey: JUKXZGJYTMCCBR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.24, ALogP 1.6, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CN)cc1F
InChIKey: CSBJRNIFYKMMRY-ROUUACIJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.31, ALogP 2.15, HBA 6, HBD 2, PSA 116.65, QED 0.71
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIKey: ANDAVALYLUYQOC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.99, ALogP 3.95, HBA 5, HBD 2, PSA 68.95, QED 0.54
Compound (SMILES): CCOc1c(Cl)cc(-c2cnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl
InChIKey: PNCYUHNQVYHNOF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P18911
Assay: Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.21, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.64
Compound (SMILES): Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(C(=O)NO)cn4)n3)CC2)cc1
InChIKey: DSDPQMCYEOZWTA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in Sf9 cells using Ac-peptide-AMC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.5, ALogP 2.3, HBA 9, HBD 2, PSA 120.51, QED 0.42
Compound (SMILES): OC1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1
InChIKey: YGACXVRLDHEXKY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CC4)CNC5)cc3)sc2n1
InChIKey: IEUAIIAIXTZDSA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.6, ALogP 3.35, HBA 6, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): COc1cccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1OC
InChIKey: VLMNZBPNKOSTMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 399.45, ALogP 0.51, HBA 9, HBD 0, PSA 83.52, QED 0.62
Compound (SMILES): Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIKey: VYGVLHBRKJFFMR-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incubated for 3 hrs by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 324.34, ALogP 2.4, HBA 7, HBD 2, PSA 115.62, QED 0.58
Compound (SMILES): C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1/C=C/C(=O)NO
InChIKey: QIATVBMDIPTKHN-RMKNXTFCSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 after 30 mins using fluorogenic substrate by fluorimetric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.42, ALogP 3.3, HBA 6, HBD 2, PSA 86.25, QED 0.41
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2F)c1
InChIKey: JEMRXDRYNBPJEK-LJQANCHMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.52, ALogP 3.35, HBA 5, HBD 3, PSA 107.97, QED 0.14
Compound (SMILES): Cn1c(C(N)=O)ccc1-c1cccc(OC(=O)NCCN2CCN(c3ccccc3)CC2)c1
InChIKey: JRYNLQPPXGHRTN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.54, ALogP 2.7, HBA 6, HBD 2, PSA 92.83, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)O)cc3C2=O)cc1
InChIKey: AHEFQWVZVHFUCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 513.92, ALogP 2.73, HBA 6, HBD 3, PSA 163.94, QED 0.43
Compound (SMILES): O=C(NCc1ncco1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: KQGPYGJDFWZUIP-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.45, ALogP 2.27, HBA 7, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: ZAHHJWITZARPIB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CCPA from rat adenosine A2a receptor
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.84, ALogP 1.89, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: RFMRCPYSBXEKPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.95, ALogP 2.75, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccccc3B(O)O2)cc1OCc1cccc(Cl)c1
InChIKey: DJRBTAGYIUUURP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.68
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]cnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: FGBPDVXLLDHZTQ-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 675.4, ALogP -2.63, HBA 19, HBD 7, PSA 323.6, QED 0.11
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: XQPOQGBASRDUGC-FJOUPPRMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in ghrelin-induced inositol phosphate production at 1 uM by measuring ghrelin EC50 after 30 mins by HTRF assay (Rvb = 0.36 +/- 0.01 nM)
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 4551.26
Compound (SMILES): CCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: SZWXXUKSELBLQK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 Rosetta (DE3) assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 15 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.59, ALogP 4.36, HBA 5, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC
InChIKey: RKBYYWVZFBATHQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 419.53, ALogP 4.16, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): COc1cc(Nc2ccnc3ccc(I)cc23)cc(OC)c1OC
InChIKey: YULUHUJTIHWRMI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to biotinylated human RIPK2 (1 to 310 residues) expressed in Escherichia coli incubated for 1.5 hrs by fluorescent tracer dependent TR-FRET based competitive ligand binding displacement assay
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.25, ALogP 4.61, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: ILBXHMLHMLGBPH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive basal ATPase activity after 20 mins by colorimetric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.88, ALogP 5.61, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cc(Cl)ccc3C2)CC1
InChIKey: PWAMOODUNUXEIM-RHDGDCLCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: YLVBQGLIQXQGPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human TEV cleavage site-linked CCR5 expressed in human U2OS cells harboring beta-lactamase reporter gene assessed as inhibition of CCL3-induced beta-arrestin recruitment incubated for 30 mins followed by CCL3 stimulation and measured after 16 hrs by Tango assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 315.76, ALogP 2.12, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)O
InChIKey: QUAFNALOLHHWGL-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(Br)c1
InChIKey: DRHMYSLIPCJNJZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 278.15, ALogP 3.43, HBA 2, HBD 1, PSA 35.25, QED 0.87