lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: NJHFCBNIXAJZGU-YWGIGJDSSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1534.72
Compound (SMILES): COc1ccc(C[C@H](NC(=O)c2nccs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIKey: ZICKDFUJPSCHIU-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.65, ALogP 3.21, HBA 7, HBD 3, PSA 126.49, QED 0.4
Compound (SMILES): O=C(NC1CC(F)(F)C1)[C@@H](c1ccccc1Cl)N(C(=O)[C@H](CO)Nc1ncccn1)c1cccc(F)c1
InChIKey: FBGANBCVYJNYRD-LEWJYISDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 533.94, ALogP 3.73, HBA 6, HBD 3, PSA 107.45, QED 0.39
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LDUAOAIYOVUDOQ-IAVTWPGASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 2874.47
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(F)c3cc(F)ccc3F)CC2)c1=O
InChIKey: FDRIUMFJBSBUGD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.49, ALogP 4.71, HBA 5, HBD 1, PSA 78.13, QED 0.57
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2F)CC1
InChIKey: QOZILIMINUIRFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 39.61 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.51, ALogP 3.91, HBA 6, HBD 3, PSA 96.84, QED 0.58
Compound (SMILES): O=c1cc(NCCc2c[nH]c3ccccc23)[nH]c(=O)[nH]1
InChIKey: WMGGGVPTSMBBAI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.29, ALogP 1.2, HBA 3, HBD 4, PSA 93.54, QED 0.57
Compound (SMILES): COc1ccc(Cc2nc3cc(C(C)=O)ccc3n2C[C@@H]2CCCN3CCCC[C@H]23)cc1
InChIKey: UESORWCQFPYQSQ-WIOPSUGQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.58, ALogP 5.1, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): CC1(C#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)COC1
InChIKey: XNQLYGHTCMOZRQ-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.3, ALogP 2.75, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: OBAHAQPVDNQTSJ-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 (catalytic domain 1883 - 2347 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 598.67, ALogP 5.02, HBA 8, HBD 2, PSA 82.2, QED 0.36
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3ccccc3)cc2)c1
InChIKey: MSKMOQQVRNNQBI-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 19610 nM (pChEMBL 4.710000038146973)
Descriptors: MW 319.36, ALogP 4.05, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): CC(C)(O)c1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1
InChIKey: URCMKDJBULWNAI-DQEYMECFSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Inhibition of rat TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.54, ALogP 3.9, HBA 8, HBD 1, PSA 117.16, QED 0.63
Compound (SMILES): COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)OC(C)(C)C)CC4)c3c2)cc1NS(C)(=O)=O
InChIKey: UFEQPWHMNNXSFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using lipid substrate measured after 40 mins in presence of ATP by Kinase-Glo plus reagent based luminescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.64, ALogP 3.88, HBA 9, HBD 2, PSA 135.64, QED 0.49
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIKey: PUYAVUFSDFVGJW-INIZCTEOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450.96, ALogP 4.58, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1C1CCCCC1
InChIKey: JTASMHQNPIGCLV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.44, ALogP 4.96, HBA 3, HBD 0, PSA 42.43, QED 0.65
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1cc2cc(Cl)ccc2o1
InChIKey: IJWWCDLTYUXQTO-VXLYETTFSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.75, ALogP 3.86, HBA 4, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): CCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: ORKXJWRZJCHYDN-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 335.25, ALogP 1.92, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CN(CCOCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: SIPGZEAUCVNPPT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.46, ALogP 4.34, HBA 5, HBD 0, PSA 51.14, QED 0.45
Compound (SMILES): Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)nc1
InChIKey: PANWMEPLBLKEBQ-QFBILLFUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 413.88, ALogP 3.15, HBA 5, HBD 2, PSA 71.84, QED 0.69
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1CCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: LGQDXOUYAXFXSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK293 cells membranes incubated for 30 mins by microbeta scintillation counting analysis
Measurement: Ki = 150.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.56, ALogP 4.9, HBA 3, HBD 2, PSA 72.2, QED 0.39
Compound (SMILES): Brc1cccc(OCc2cc(OC[C@@H]3CCCN3)no2)c1.Cl
InChIKey: AVJAGVGBVPKEGQ-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 353.22, ALogP 3.15, HBA 5, HBD 1, PSA 56.52, QED 0.86
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: UCAWPBIKNIGWBB-UAEOXFLFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 562.28, ALogP 4.28, HBA 7, HBD 4, PSA 112.55, QED 0.34
Compound (SMILES): CC(=O)S[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1
InChIKey: FUWOOYFXEWDHNG-IYBDPMFKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate after 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 352.46, ALogP 5.25, HBA 4, HBD 0, PSA 47.28, QED 0.59
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4c(c3)OCO4)c2c1
InChIKey: JQRBGIPGRBJGEC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 358.31, ALogP 1.78, HBA 7, HBD 1, PSA 110, QED 0.52
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1ccccc1Br
InChIKey: XGEGRUARANGLJV-YZUKSGEXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human unedited 5HT2C receptor isoform INI 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 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 244.11, ALogP 2.59, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NC(=O)c1ccccc1
InChIKey: UYURMBYMADOFPW-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.32, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): COCCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: IKOCQBSJIXAKFW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.4, ALogP 3.31, HBA 6, HBD 1, PSA 72.82, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1nncs1)N=C2c1ccccc1
InChIKey: OSBQNJOYKPFFDZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.55, ALogP 4.27, HBA 7, HBD 1, PSA 85.7, QED 0.61
Compound (SMILES): COc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIKey: SKJPKYVVUNMHLO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.84, ALogP 4.34, HBA 5, HBD 1, PSA 51.97, QED 0.76
Compound (SMILES): O=c1[nH]/c(=N/OCc2ccccc2)c(F)cn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FFOWVPJTWFHPEY-IXYNUQLISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 525.32, ALogP -0.7, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CNC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)nc1Nc1ccc(N2CCOCC2)cc1
InChIKey: UMBMMFZBZPDOCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8529 nM (pChEMBL 5.070000171661377)
Descriptors: MW 569.73, ALogP 6.3, HBA 7, HBD 3, PSA 95.59, QED 0.24
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1
InChIKey: VPZXJXSCXIOZAU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.71, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: GDEFTNFAQZRCTL-HYDJDMFYSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 2602.04
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)nc12)c1ccccc1
InChIKey: YEGJMNQUFGQRLK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.49, ALogP 5.67, HBA 5, HBD 1, PSA 67.77, QED 0.42
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc(Nc3nccc(C4CC4)n3)c(F)c2)C1
InChIKey: KIPIUXKKAQHKET-CQSZACIVSA-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 366.4, ALogP 2.52, HBA 6, HBD 2, PSA 93.94, QED 0.79
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)O)CC3(C)C)nc12
InChIKey: HWMWBKDKJCKQAH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of trypsin-induced intracellular calcium mobilization preincubated for 15 mins followed by trypsin addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.56, ALogP 3.59, HBA 6, HBD 1, PSA 108.11, QED 0.56
Compound (SMILES): O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)C(=O)c2ccccc21
InChIKey: MGGGFYDIFQWJJY-JOCHJYFZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.34, ALogP 4.55, HBA 4, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1nc(CCNCCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: YUTTXXADWINFPK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.95, ALogP 3.51, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3cccs3)nc3ccccc23)c1
InChIKey: GKIWTAJUERGDPI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 328.4, ALogP 4.97, HBA 5, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: ZAJSPLDRCKTCPW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.38, ALogP 2.08, HBA 6, HBD 0, PSA 94.8, QED 0.3
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IZVOIBNYXWWLGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.52, ALogP 3.9, HBA 8, HBD 1, PSA 91.14, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(F)c1
InChIKey: JKOVWGCUEFOAQC-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.84, ALogP 2.59, HBA 5, HBD 2, PSA 98.65, QED 0.61
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: WJQUTAJYRIGYAA-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.01, ALogP 4.3, HBA 7, HBD 2, PSA 126.41, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N1C
InChIKey: UIIHYTXBJYTCBS-NXUCNJKMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to human integrin alphavbeta3 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 893.06, ALogP -2.87, HBA 11, HBD 11, PSA 343.52, QED 0.04
Compound (SMILES): COC1O[C@]2(CC[C@@H](N(C)CC3CCCCC3)CC2)c2ccccc21
InChIKey: UPNXBNHFBWGINS-WNIJEZSTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 343.51, ALogP 5.01, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: HCJYFGCUTBRVGA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 446.6, ALogP 4.72, HBA 6, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): CCN(C)c1nc(-c2ccccn2)ncc1OC
InChIKey: ZICRZUDJDSJZOT-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.3, ALogP 2, HBA 5, HBD 0, PSA 51.14, QED 0.82
Compound (SMILES): FCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1
InChIKey: WDYCAHUNSAHNRA-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.51, ALogP 4.29, HBA 6, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1
InChIKey: FCSCVQBKOUVVOJ-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.95, ALogP 4.08, HBA 6, HBD 2, PSA 87.58, QED 0.57
Compound (SMILES): COc1cccc(-n2cc(-c3ccnc(NCCC4CCCN4C)n3)cn2)c1
InChIKey: ADYMPTOMRJWSQN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 378.48, ALogP 3.23, HBA 7, HBD 1, PSA 68.1, QED 0.68
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: PYYJNATZXUGPIJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 433.44, ALogP 2.71, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(N)c2-c2ccc(F)cc2)cc1
InChIKey: JEJQSSCUGJGRBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.36, ALogP 3.13, HBA 5, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CCc1ccc(O)c2c1C[C@@H](C)OC2=O
InChIKey: CKVIIMBUWPSSEO-SSDOTTSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.24, ALogP 2.06, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: YHRWGOLXMKNPGQ-GNVHXFOQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 3024.48
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CCSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FRCJOQGKGPGEPT-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 2900.55
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)Cc2cccnn2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: YXYXTCUPWFNUHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 604.53, ALogP 3.62, HBA 7, HBD 3, PSA 138.35, QED 0.32
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1ccc(=O)n(C(C)C)c1
InChIKey: GANNBFUINMXAOZ-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.55, ALogP 6.13, HBA 7, HBD 2, PSA 95.06, QED 0.3
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c(F)cc2F)cc1
InChIKey: NOGBQLBZUQQSFJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 550.49, ALogP 5.72, HBA 6, HBD 2, PSA 107.26, QED 0.18
Compound (SMILES): N#CN1CCC[C@](F)(C(=O)Nc2cn(-c3cccc(C(F)(F)F)c3)cn2)C1
InChIKey: OAOVSXRHXJDZDX-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.33, ALogP 3.11, HBA 5, HBD 1, PSA 73.95, QED 0.65
Compound (SMILES): COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NBFDIATWSCFTOZ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 471.97, ALogP 4.57, HBA 7, HBD 2, PSA 109.86, QED 0.42
Compound (SMILES): Clc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: MJGUMXDUHFBUQK-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.79, ALogP 5.9, HBA 3, HBD 0, PSA 38.39, QED 0.44
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: HZGBXHJCGYJGOU-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2858.51
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c1)C2=O
InChIKey: CUTDDCSUXVBWHU-YBEGLDIGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.41, ALogP 2.67, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3nc(-c4ccco4)sc3n2)c1
InChIKey: YYGJUIJNQLTDIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.35, ALogP 3.47, HBA 7, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)CC(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: NRJDBXJHZOYFKR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Danio rerio
UniProt: Q9YGV3
Assay: Antagonist activity at zebrafish AhR2 expressed in COS7 cells transfected with ARNT-1c, Cyp1a-firefly luciferase and pRL-TK Renilla luciferase plasmids assessed as inhibition of AhR transcriptional activity administered at 5 hrs post-transfection treated with TCDD at 1 hr post-compound treatment and measured for 10 sec after a 3 sec delay at 18 hrs post-TCDD challenge by dual luciferase reporter gene assay
Measurement: IC50 = 15.93 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.28, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): Cc1cc(C2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2ccccc2F)ccc1Br
InChIKey: GQJJADGNSROQEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.36, ALogP 4.81, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): Cl.NCc1cc(NCc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2)ncn1
InChIKey: LQFQVIQFIGTWLR-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.5, ALogP 2.51, HBA 6, HBD 2, PSA 87.38, QED 0.66
Compound (SMILES): CCNC(=O)Nc1cc(N2CCC(N)C2)c(C(=O)Nc2cccnc2)cn1
InChIKey: NZEJDWLLYAMAEP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 369.43, ALogP 1.41, HBA 6, HBD 4, PSA 125.27, QED 0.63
Compound (SMILES): CCC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: AJYLHIKNODSZHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 292.34, ALogP 3.07, HBA 4, HBD 1, PSA 73.95, QED 0.81
Compound (SMILES): O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1ccco1
InChIKey: XXLYCALROCUFFC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP 3.24, HBA 5, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc7c(c6)OCO7)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNEOECNXNPNGKE-SNOKGOIMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 747.97, ALogP 9.67, HBA 9, HBD 0, PSA 123.43, QED 0.06
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(CCO)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: PRDPUQGHWRZOIL-QCDSWUKFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 509.61, ALogP 3.73, HBA 6, HBD 3, PSA 93.72, QED 0.37
Compound (SMILES): COc1cc(CCNC[C@@H](O)COc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIKey: ZIKVQVRMNFIOLA-JOCHJYFZSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.56, ALogP 3.69, HBA 7, HBD 4, PSA 100.41, QED 0.21
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)c(=O)oc2c1
InChIKey: ARBAERACDBJVPK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using Luciferin-PPXE as substrate preincubated for 10 mins followed by NADPH addition measured after 15 mins by luminometric method
Measurement: IC50 = 127.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.42, ALogP 4.46, HBA 7, HBD 2, PSA 100.6, QED 0.31
Compound (SMILES): CC[C@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1
InChIKey: PENBFHXGXXEUQX-YFEKEUHLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pHOT-1 DNA as substrate after 60 mins by ethidium bromide-based gel electrophoresis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 517.54, ALogP 2.31, HBA 9, HBD 2, PSA 134.08, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1C
InChIKey: SBVGIOVVXGGYSN-IZZNHLLZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.68, ALogP 4.74, HBA 5, HBD 2, PSA 114.09, QED 0.39
Compound (SMILES): CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](CS(C)(=O)=O)C1
InChIKey: CJGHKRWUTQLMOP-REIYTJMXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 541.64, ALogP 3.58, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): COCCNc1ccc2ccccc2n1
InChIKey: YVLUYIDOYQXEDK-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 202.26, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): N#Cc1ccccc1CNC(=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: HZCGDUZJYBRXQG-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 416.51, ALogP 3.15, HBA 6, HBD 3, PSA 106.49, QED 0.38
Compound (SMILES): COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)c4ccccc4)c3)cc2-c2ccncc2)c1
InChIKey: UONCLQBZKNZXDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.96, ALogP 6.52, HBA 5, HBD 1, PSA 69.04, QED 0.3
Compound (SMILES): O=c1[nH]c2cnccc2n1-c1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12
InChIKey: UNTBKJREODQEAG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.78, ALogP 4.05, HBA 4, HBD 2, PSA 79.36, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GQFCPMGWRDSFJA-VGWMRTNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using Ac-QRSRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 571.64, ALogP -5.07, HBA 9, HBD 12, PSA 320.59, QED 0.03
Compound (SMILES): Clc1ccc(-c2cc(-c3c[nH]c4ccccc34)cc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: KGPBNSQUGBYYQW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Competitive inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 cells using Arachidonic acid as substrate by UV absorbance
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.32, ALogP 7.87, HBA 1, HBD 1, PSA 28.68, QED 0.32
Compound (SMILES): c1ccc(/N=N\c2ccc(CN3CCN([C@H]4CC[C@@H](c5ccccc5)CC4)CC3)cn2)cc1
InChIKey: YZSOQMZFWBOWEV-DYBVMYHOSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx preincubated for 5 mins followed by CdCl2 addition using 365 nm UV-light irradiated compound by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.61, ALogP 6.34, HBA 5, HBD 0, PSA 44.09, QED 0.42
Compound (SMILES): CCCCCc1ccc(C(=O)N(Cc2ccc(NC(=O)c3cc4ccccc4s3)cc2)C2CCN(CCC(C)C)CC2)cc1
InChIKey: SXLRRSVMGDBJCS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 609.88, ALogP 9.04, HBA 4, HBD 1, PSA 52.65, QED 0.15
Compound (SMILES): Nc1cc(C(=O)N2CCc3nc(-c4ccccc4)[nH]c(=O)c3C2)ccc1C(=O)O
InChIKey: DOORXLPCOWHXNS-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) assessed as reduction in methenyl-THF formation using tetrahydrofolate, NAD and formaldehyde incubated for 30 mins by NAD-dependent dehydrogenase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.4, ALogP 1.92, HBA 5, HBD 3, PSA 129.38, QED 0.59
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)n1cc(C2=CCNCC2)c2ccccc21
InChIKey: ILTNFJJUBSIGTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells by microbeta liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.48, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CCOc1cc(/C=c2/sc3nc4c(C)c(C)ccc4n3c2=O)cc(Br)c1OCC(=O)O
InChIKey: VBSUMWZMVDRHIV-RQZCQDPDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged STEP catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.37, ALogP 3.7, HBA 7, HBD 1, PSA 90.13, QED 0.43
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1
InChIKey: OJCVIBPRCTXFLI-GQCTYLIASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.27, ALogP 4.18, HBA 3, HBD 1, PSA 61.09, QED 0.68
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIKey: LIQDGVXNWJAUNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 660.63, ALogP 4.14, HBA 9, HBD 2, PSA 143.22, QED 0.27
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1CC(C)C
InChIKey: JMNKFMDIAVIBQY-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 1, PSA 55.4, QED 0.81