lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc(-c3ccc(C4CC4)nc3)cc2)COC1
InChIKey: DJWKVSDUOMVCDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 388.44, ALogP 4.67, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc(C)c(Nc3ccc4oc(=O)[nH]c4c3)n2)cc1C(F)(F)F
InChIKey: XHYLXFXKSYLIKT-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 431.37, ALogP 4.73, HBA 7, HBD 3, PSA 105.07, QED 0.42
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CC[C@H](O)C3)ccc21
InChIKey: PANBMLFTKYYCTD-UCFFOFKASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 3.02, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COC(=O)[C@@]12C(=O)[C@@](C)(O)[C@]1(C)C(C)=C[C@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O
InChIKey: SKFADFPJLWIVNS-OIYRLCAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of recombinant human SHP1 expressed in Escherichia coli using pnitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 488.58, ALogP 2.75, HBA 8, HBD 1, PSA 116.2, QED 0.27
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc5c(F)c(C6CC6)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3F)CC2)CC1
InChIKey: VHYQVNSQHJHEQK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 602.73, ALogP 5.16, HBA 9, HBD 2, PSA 85.58, QED 0.3
Compound (SMILES): O=C(O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc2ncccc12
InChIKey: DWWFWTYSQYGSDN-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.87, ALogP 5.57, HBA 4, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCOCC4)[nH]3)oc12
InChIKey: XZJPGYKBKGXNIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 571.65, ALogP 6.86, HBA 7, HBD 2, PSA 102.51, QED 0.23
Compound (SMILES): Cc1ccc(C/N=C2\NC(=O)/C(=C3\CCNC(=O)c4[nH]c5ccccc5c43)S2)cc1
InChIKey: WQXLJFUOMCISEQ-SILNSSARSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 assessed as reduction in pBR322 DNA relaxation incubated for 1 hrs measured by agarose gel electrophoresis method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 416.51, ALogP 3.74, HBA 4, HBD 3, PSA 86.35, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](C)C[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C
InChIKey: VITDUFOVEYKVST-WMLRVYEPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 512.82, ALogP 9.23, HBA 3, HBD 0, PSA 43.37, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(NC(=O)N2CCC(N3C(=O)[C@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: JAYDPVLRDOPLGY-JWQCQUIFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.56, ALogP 4.17, HBA 4, HBD 3, PSA 101.98, QED 0.29
Compound (SMILES): CCCCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FAUJNJKIHJSYDO-BYNSBNAKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberation using 4-methylumbelliferyl-beta-glucopyranoside as substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(F)cc2)c(O)c1
InChIKey: HDRCEUHEZPWFNE-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 8.34 nM (pChEMBL 8.079999923706055)
Descriptors: MW 544.65, ALogP 3.59, HBA 6, HBD 3, PSA 116.17, QED 0.32
Compound (SMILES): COc1ccc(F)c(CNC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)c1F
InChIKey: CMNRQAZXUPNFIU-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.47, ALogP 3.36, HBA 6, HBD 1, PSA 78.15, QED 0.43
Compound (SMILES): C=CC(=O)N1C[C@H]2COc3c(Cl)c(-c4c(O)cccc4F)c(F)c4ncnc(c34)N2C[C@H]1C
InChIKey: JECIVARKFUUFTI-NEPJUHHUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of C-terminal Avi and 6His-tagged human KRAS 2B G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 4 hrs followed by SOS1 addition by HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 472.88, ALogP 3.92, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): Nc1nc(C(=O)Nc2ccc(Cl)cc2)cn2c1nc1ccccc12
InChIKey: PIKGYBQWYKWUAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 337.77, ALogP 3.37, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): Cc1ncc(NC(=O)c2cc(C(=O)c3c(F)cccc3Cl)c[nH]2)cn1
InChIKey: YJPFXVJKTZCTPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.76, ALogP 3.39, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): COc1ccccc1Sc1ncc(N2CCC(C)(N)CC2)nc1N
InChIKey: ZTWQHDKZSKDATE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.47, ALogP 2.54, HBA 7, HBD 2, PSA 90.29, QED 0.88
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: WXMBUEWEYXKQBU-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 623.27, ALogP 10.15, HBA 5, HBD 1, PSA 64.94, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc([Si](C)(C)CCCC)cc1O
InChIKey: MYQXHOGHHIMAOC-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 15.01 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.6
Compound (SMILES): NS(=O)(=O)c1ccc(NCC/C(=N\O)c2ccccc2)cc1
InChIKey: DNRCZXYTUPUPAF-OBGWFSINSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 319.39, ALogP 2.01, HBA 5, HBD 3, PSA 104.78, QED 0.43
Compound (SMILES): COc1cc(OC)c(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: HBCSOIUSUZMPCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C3(C)OC4COC5N4C3OC5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)c1cc2ccc(F)cc2[nH]1)c1ccco1
InChIKey: DMUFJTOKGJIRSK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells assessed as inhibition of Binding Function 3 (BF3) of AR measured by enhanced green fluorescent protein transcriptional (eGFPT) assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 300.33, ALogP 4.03, HBA 2, HBD 2, PSA 58.03, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: JRQWLWZTKLOPSQ-ICXILOJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 555.65, ALogP 1.37, HBA 6, HBD 6, PSA 176.64, QED 0.19
Compound (SMILES): CCN(Cc1cc2ccn(CC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: RZVSDCRTHGMYRE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.41, ALogP 3.75, HBA 5, HBD 0, PSA 49.03, QED 0.71
Compound (SMILES): CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: NPSZXBWNMDIFMX-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.53, ALogP 4.22, HBA 7, HBD 3, PSA 101.3, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(Cl)c(F)c(Cl)c2F)cc1
InChIKey: KMGGXLVAMCCVAX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in insect Sf9 cells by EMSA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.27, ALogP 3.88, HBA 4, HBD 2, PSA 86.71, QED 0.29
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)CN)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@H]2CSCc3cccc(n3)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C2=O)[C@@H](C)O)NC1=O
InChIKey: DALOQLUHPYVDBY-ZADNOSPYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK5 (30 to 293 residues) transfected in CHO cells assessed as inhibition constant using Boc-VPR-AMC as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2073.4
Compound (SMILES): CCOc1ncc2cc(-c3ccc(OC)cc3C)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: SMMRCJGCUYDFOL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as S-adenosyl methionine production using L-methionine as substrate pretreated for 60 mins followed by L-methionine and ATP addition
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 453.45, ALogP 4.76, HBA 7, HBD 0, PSA 75.47, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O)C1CCCCC1
InChIKey: UUKDZYHYHXLKTO-LMEGGTDHSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1700.97
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2cnn(C)c2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O
InChIKey: QOSLQCIEROPBOY-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 537.52, ALogP 3.26, HBA 9, HBD 1, PSA 111.71, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: FKYXEVNWJRJXGK-WORWOLNNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 3837.35
Compound (SMILES): Cc1csc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1
InChIKey: QVBDSVORMZBHSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 426.59, ALogP 3.42, HBA 7, HBD 0, PSA 68.73, QED 0.68
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Oc3ccccc3)cc2c1=O
InChIKey: PGZBIBSJRTZWJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 417.44, ALogP 5.16, HBA 5, HBD 0, PSA 57.53, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(N)n(C(=O)Nc3ccc(-c4ccc(OCc5ccccc5)c(C(=O)O)c4)cc3)n2)cc1
InChIKey: SBHYXGMXVZWIKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as dissociation constant measured upto 30 mins in presence of tracer by competitive fluorescence polarization assay
Measurement: Kd = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 577.6, ALogP 4.99, HBA 9, HBD 5, PSA 173.49, QED 0.16
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccccc4)CC3c3ccc(C(F)(F)F)cc3)cc2)S1
InChIKey: WTOASWGWURGURO-ZVHZXABRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6-SUMO-tagged C-terminal SII-tagged HDAC4 expressed in Escherichia coli (BL21) DE3 pLysS cells using BocLys(trifluoroacetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.55, ALogP 5.79, HBA 6, HBD 1, PSA 88.07, QED 0.39
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNCC3)nc12
InChIKey: TVMZZSJLZWCJEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.38, ALogP 3.24, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): CN1C(=O)NC(c2ccc(OCCN3CCN(CC(F)(F)F)CC3)cc2)C2=C1c1ccccc1C2=O
InChIKey: WBBRDCZCINPWRN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 500.52, ALogP 3.55, HBA 5, HBD 1, PSA 65.12, QED 0.66
Compound (SMILES): Clc1cccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: LLELDAYNXWKZOK-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 336.78, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cccc(O)c1F
InChIKey: JFAWWGDJBCGIDJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.51, ALogP 3.06, HBA 7, HBD 2, PSA 98.38, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc(C)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: KYZKFUWJNFLWCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.92, ALogP 6.4, HBA 6, HBD 2, PSA 96.85, QED 0.37
Compound (SMILES): CC(C)(C)CN1CCN(Cc2ccc(-c3ccnc(Nc4cnn(CCO)c4)n3)cc2C(F)(F)F)C(=O)C1
InChIKey: RFIXNAQCUHGCOB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 531.58, ALogP 3.79, HBA 8, HBD 2, PSA 99.41, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2ccc(C#N)cc2)cc1
InChIKey: CMDILTPAGJKVAM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 360.37, ALogP 3.06, HBA 5, HBD 2, PSA 108.01, QED 0.73
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)CC1
InChIKey: RDEVOPSVXPUMKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 13.42 nM (pChEMBL 7.869999885559082)
Descriptors: MW 479.56, ALogP 3.15, HBA 7, HBD 2, PSA 89.62, QED 0.53
Compound (SMILES): COCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: RYHBCLVDDXPZFW-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 562.58, ALogP 3.13, HBA 11, HBD 0, PSA 111.39, QED 0.3
Compound (SMILES): Nc1ncc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCCCC3)n2)cn1
InChIKey: XIEBRXUHRKHXRC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 421.46, ALogP 1.44, HBA 9, HBD 3, PSA 139.26, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)Nc4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: LTZPXHKJLWIAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.42, ALogP 4.78, HBA 7, HBD 3, PSA 86.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1noc2ccccc12
InChIKey: UNJBAUBRUCUYNQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CC6OCCOC6C5)CC4)cc3)n2)cc1
InChIKey: GFUZZGUULWEEMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Assay: NCEs were screened using in vitro JAK (1, 2 and 3) kinase assay on ADP Glo platform (Promega). Fixed amount of recombinant purified human JAK (25 ng of JAK1 and 10 ng of JAK2 and JAK3 per reaction, from Life Technologies Ltd) were incubated with increasing concentration of NCEs in 1× kinase reaction buffer (40 mM Tris-Cl, pH7.5, 20 mM MgCl2, 0.1 mg/ml BSA and 50 μM DTT). Enzymatic reaction was initiated by adding a substrate cocktail containing 50 μM of ATP (final concentration) and 5 μg for JAK1 and 2.5 μg for JAK2 and JAK3 of polyGln4Tyr1 (Signal Chem) in total 25 μl of reaction in 96 well plate. The reaction was incubated at room temperature for 1 hr.After 1 hr of incubation equal volume (25 μl per reaction) of ADP Glo was added and incubated at room temperature for 40 min.This was followed by addition of kinase detection reagent (50 μl per reaction) and incubation at room temperature for 30 min. Finally, plate was read for luminescence at an integration time of 500 millisecond per well.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.64, ALogP 3.21, HBA 9, HBD 2, PSA 115.64, QED 0.44
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)cc3)nc3c2cnn3C2CCCCC2)n[nH]1
InChIKey: KRJLIBSPYFKTRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 436.95, ALogP 5.37, HBA 7, HBD 3, PSA 96.34, QED 0.38
Compound (SMILES): Cc1ncsc1CCOc1ccc(-c2ccn[nH]2)nc1
InChIKey: CKEDYEUJOPLMES-UHFFFAOYSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.36, ALogP 2.86, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3CC[C@H](O)C3=O)nc1-2
InChIKey: RCEHXDMYLSWDOT-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.355 nM (pChEMBL 9.449999809265137)
Descriptors: MW 397.44, ALogP 0.49, HBA 7, HBD 2, PSA 113.92, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cc2)cc1
InChIKey: OIFZQGNZNOLKTL-ZPCRYNMYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 399.45, ALogP 3.9, HBA 4, HBD 0, PSA 63.68, QED 0.33
Compound (SMILES): Cc1noc(C)c1-c1ccc2ccn(C(C)c3ccccc3)c2c1
InChIKey: ONOYOSOQAXIXGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 316.4, ALogP 5.52, HBA 3, HBD 0, PSA 30.96, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(Br)c2)cc1
InChIKey: IEDUVHKPJWPPQY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.19, ALogP 3.64, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COC(=O)c1ccc(CNc2nc3ccc(-c4nc(N5CCN(C(C)=O)CC5)nc(N5CCN(C(C)=O)CC5)n4)cc3o2)cc1
InChIKey: ZVKWDMAUNDXFOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 613.68, ALogP 2.42, HBA 12, HBD 1, PSA 150.13, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.Cl
InChIKey: MGBVNDUTHSYBNT-WBGOJFLJSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 773.18, ALogP 9.11, HBA 10, HBD 3, PSA 154.25, QED 0.03
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](n2nncc2C(N)=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: HMIWVKCNBCTMKL-DDMOSAHQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 725.78, ALogP 4.91, HBA 11, HBD 3, PSA 197.07, QED 0.22
Compound (SMILES): COC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cc2ncco2)cc1
InChIKey: OYBQJPILNVHMDI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 3.63, HBA 8, HBD 1, PSA 111.39, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2ccco2)cn2c1nc1ccccc12
InChIKey: XYJGRLSPECOLGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 307.31, ALogP 1.99, HBA 6, HBD 2, PSA 98.45, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CN1CCC[C@H]1C(=O)O
InChIKey: GWBIYMZKDFZCPB-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 484.53, ALogP 2.05, HBA 8, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): C#Cc1cccc(Oc2ncnc3ccc(OCc4ccc(S(=O)(=O)N(C)C#C)cc4)cc23)c1
InChIKey: DVPGLMQVEAWGCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using peptide substrate by FRET assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 469.52, ALogP 4.19, HBA 6, HBD 0, PSA 81.62, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccccc3[nH]2)CCN1C(=O)CN1CCC(F)(F)CC1
InChIKey: XLQPMLTUPLZPTH-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 expressed in CHO-K1 cells measured after 10 mins in presence of CXCL10 by FLIPR analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.55, ALogP 4.47, HBA 6, HBD 1, PSA 68.36, QED 0.51
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2C(C)OC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: DHMFFVNUPLZBKN-KPMSDPLLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.98, ALogP 3.18, HBA 7, HBD 2, PSA 99.69, QED 0.67
Compound (SMILES): CN1CCC(NC(=O)CO/N=C2C(=C3/C(=O)Nc4ccc(Cl)cc43)/Nc3ccccc3/2)CC1.Cl
InChIKey: LEERAYQLLHSNSK-IWTCCTBESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.94, ALogP 3.06, HBA 6, HBD 3, PSA 95.06, QED 0.48
Compound (SMILES): CCCCc1nc(Cl)c(COC(=O)CCC(=O)Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YZKACDRKIHSSEU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1R expressed in HEK293 cells by non-linear regression analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 807.22, ALogP 6.8, HBA 15, HBD 5, PSA 236.01, QED 0.06
Compound (SMILES): N#Cc1cc(F)ccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RLSWQRFLPHJKKP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 329.34, ALogP 4.38, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(CN[C@H]4CC[C@H](C(=O)O)CC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: AFZLTKHKFOYSAP-JKIUYZKVSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 593.56, ALogP 6.68, HBA 5, HBD 2, PSA 85.77, QED 0.33
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3ccccc23)n[nH]1
InChIKey: NPXLXQSVSUOVSY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.4, ALogP 4.55, HBA 5, HBD 3, PSA 78.52, QED 0.46
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccc(Br)cc1
InChIKey: HJJUMMRFMYFXDL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 410.23, ALogP 4.05, HBA 5, HBD 1, PSA 96.1, QED 0.68
Compound (SMILES): CC1=C(C)C2C(=O)NC(NC(=O)c3ccccc3)=NC2S1
InChIKey: QHYQMCDBOOZTIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.37, ALogP 1.89, HBA 4, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: VYLBXFHFFDLYHD-JVEFNUALSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 205.21, ALogP -2.05, HBA 5, HBD 4, PSA 99.02, QED 0.39
Compound (SMILES): COc1cccc(-c2cc(C)c(Oc3cc(N)nc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIKey: BADDXJXWOASCKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 437.5, ALogP 5.76, HBA 7, HBD 2, PSA 106.08, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3ccoc23)[C@H]2C=C[C@@H]1C2
InChIKey: PAAUYODXIXNOFM-VVVONTASSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.52, ALogP 3.29, HBA 7, HBD 3, PSA 126.38, QED 0.48
Compound (SMILES): CC(C)n1nccc1-c1ccc2nc(-c3cccc4[nH]ccc34)nc(N3CCOC[C@H]3C)c2c1
InChIKey: XUPVSBSMTHWJIY-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 452.56, ALogP 5.45, HBA 6, HBD 1, PSA 71.86, QED 0.39
Compound (SMILES): N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: YOOKSEJVGUTPAS-UPDUFCCMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 593.44, ALogP -0.51, HBA 8, HBD 7, PSA 191.17, QED 0.1
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: MAXPGZIREDSCQL-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.52, ALogP 2.87, HBA 9, HBD 0, PSA 92.93, QED 0.57
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cccn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: WRCBYLXCSNUGHJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.98, ALogP 4.51, HBA 6, HBD 1, PSA 63.3, QED 0.62
Compound (SMILES): CC[N+](C)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: ALTCHFUOYJHLAE-CALJPSDSSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.46, ALogP 4.72, HBA 1, HBD 0, PSA 9.23, QED 0.51
Compound (SMILES): O=C(Nc1cc2cc(-c3nncn3-c3ccccc3Cl)ccc2cn1)C1CC1F
InChIKey: JVLUOMAUWZUAIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human wild type N-terminal GST tagged VPS34 (1 to 887 end) expressed in baculovirus infected Sf21 insect cells using PI and Phosphatidylserine as substrate preincubated with compound for 20 mins followed by substrate addition measured after 90 mins in presence of ATP by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.84, ALogP 4.43, HBA 5, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Nc1nc2cc(-c3nc(Nc4cccc(C(F)(F)F)c4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: YBJOVTSOEGPSDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.42, ALogP 3.86, HBA 9, HBD 2, PSA 115.22, QED 0.47
Compound (SMILES): Cc1c(F)ccc2c(Nc3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)cnnc12
InChIKey: OZKYCVQWMFRIMD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Displacement of Alexa Fluor labeled tracer 178 from ALK5 (unknown origin) using anti-GST antibody incubated for 60 mins by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 430.49, ALogP 3.76, HBA 8, HBD 3, PSA 90.89, QED 0.44
Compound (SMILES): COc1cc(N2CCC(N3CCCOCC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIKey: DCQNXQAVZPFPPE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 701.6, ALogP 5.75, HBA 11, HBD 2, PSA 110.31, QED 0.28
Compound (SMILES): COc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: NWJRFCIKVOWJED-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.36, ALogP 5.48, HBA 4, HBD 1, PSA 47.29, QED 0.62
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2c(N)ncc3[nH]ccc23)nc2c1OC1CC2(S(C)(=O)=O)C1
InChIKey: DHIOKYYXEHMPFD-JRBJCYRMSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of full-length human recombinant FLAG-tagged ATR/c-Myc-tagged ATRIP using p53 as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 62.07 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.53, ALogP 1.62, HBA 9, HBD 2, PSA 136.32, QED 0.6
Compound (SMILES): COC(=O)C1=COC(OC(=O)Nc2ccc(OC)cc2)[C@@H]2C(COC(=O)Nc3ccc(OC)cc3)=CC[C@H]12
InChIKey: WFRBMOVSSAUXOX-HDOOXHBUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 524.53, ALogP 4.48, HBA 9, HBD 2, PSA 130.65, QED 0.29
Compound (SMILES): COCCNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: JUWGYHHGNBIXGX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 463.54, ALogP 4.65, HBA 5, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CO[C@@H]1/C2=C3\O[C@@H](C)[C@@]4(C)C=C(C)[C@@H]5[C@H]([C@H](Oc6ccc(cc6)C[C@]1(O)NC2=O)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]15C)[C@@H]34
InChIKey: UHHCXNUQJBVIFV-LRKWJJKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human SHP1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 533.71, ALogP 5.01, HBA 5, HBD 2, PSA 77.02, QED 0.5
Compound (SMILES): CC1(C)COc2ccc3ccccc3c2C1N
InChIKey: AJKVLUXUJBCXHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 227.31, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(F)(F)CC2)cc1Cl
InChIKey: PJAAPGUWAJWTOO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.99, ALogP 7.51, HBA 5, HBD 0, PSA 53.08, QED 0.28
Compound (SMILES): CCCCNC(=O)/C=C/Cn1ccc2cc(OC)c(OC)cc2c1=O
InChIKey: RQZSZEDRWVBDRP-VOTSOKGWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteosome beta2c subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.49, HBA 5, HBD 1, PSA 69.56, QED 0.59
Compound (SMILES): CC(C)(C)NC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIKey: UBBJJBFUHAYINW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 60.92 nM (pChEMBL 7.210000038146973)
Descriptors: MW 310.75, ALogP 3.36, HBA 3, HBD 3, PSA 58.28, QED 0.75
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(OC)c4)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: VQHGVRGQVKDETK-XVOCEWIJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 8.01 nM (pChEMBL 8.100000381469727)
Descriptors: MW 653.56, ALogP 2.75, HBA 11, HBD 4, PSA 143.65, QED 0.21
Compound (SMILES): COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)[nH]n2)n(C)n1
InChIKey: MXCVVCABILAXTR-DZGCQCFKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 2.65, HBA 7, HBD 2, PSA 114.37, QED 0.71