lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(=O)c2c1
InChIKey: GHBVLILIUCLYKI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK293 cells assessed as decrease in NF-kappaB activation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.39, ALogP 4.18, HBA 7, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C2CC2)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: IJCWEMQJJGJUNA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Displacement of [3H]PSB-12150 from human GPR17 expressed in Flp-In T-REx system generated CHO cell membrane incubated for 1 hrs by liquid scintillation counter analysis
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.43, ALogP 5.93, HBA 3, HBD 2, PSA 79.54, QED 0.44
Compound (SMILES): Cc1nn(C2(C#N)CC2)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: TUDWPNWFIZWQOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.5, ALogP 2.66, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(F)cc2)cnn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LLTQIUGVKZYADU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M mutant by Kinase-Glo assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.53, ALogP 3.15, HBA 9, HBD 1, PSA 95.03, QED 0.37
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using H-D-Phe-Pip-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: ZCPTWZWAPHZUMM-UODBTFMRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Agonist activity at Escherichia coli ClpP using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.61, ALogP 4.52, HBA 4, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of human recombinant full length GST tagged N-terminal MAP4K2 (1 to 820 end residues) expressed in insect Sf21 cells
Measurement: IC50 = 1741 nM (pChEMBL 5.760000228881836)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: NLHCTZMWUXFUOB-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(=O)NC3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: NKSVQPQJZWJRLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 (unknown origin) by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.86, ALogP 4.48, HBA 14, HBD 6, PSA 238.63, QED 0.1
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nccs1
InChIKey: MVNYBOJLGGJSSZ-XFFZJAGNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 361.4, ALogP 2.52, HBA 7, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): CC(F)(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: DMVZKMPWKOFUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.32, ALogP 2.31, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Binding affinity to Flag/His-tagged human MAPK15 assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 654.62
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(COCC(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: IGZCOKLFDGAGAO-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 998.1, ALogP 4.55, HBA 14, HBD 2, PSA 198.05, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1
InChIKey: UZFCPSPNHGBVLT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 451.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](n2nc(-c3noc(C4CC4)c3-c3ccccn3)c3c(N)ncnc32)C1
InChIKey: YWSFXWDQFJRNQX-HDJSIYSDSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.5, ALogP 3.09, HBA 9, HBD 2, PSA 137.64, QED 0.46
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1039.2
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: RDTXPMPRABUDKY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from adrenergic alpha-1 receptor in rat cerebral cortex incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 991.7 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 3.14, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: JGNFNCDLYMUAKT-WMPKNSHKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.67, ALogP 3.51, HBA 10, HBD 1, PSA 103.84, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: KRGYOKDESCSWCU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 490.52, ALogP 4.78, HBA 7, HBD 2, PSA 124.5, QED 0.32
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin O-deethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): CC(F)(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: SNQAVXODGFCZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.29, ALogP 1.92, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nccs1
InChIKey: XJIHKUAJYMFGSK-QPEQYQDCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 384.44, ALogP 3.3, HBA 6, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PQVANVSDCRSXBG-RIYZIHGNSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins at non-limited nuclease concentration of 250 nM by gel based assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of N-terminal FLAG-tagged recombinant full length human PRMT4 extracted from baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 3 hrs by MTase-Glo detection reagent based luminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AJCFIXKSQZADIV-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 940.07, ALogP 5.01, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CN(CC(F)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JQEMQZFYYGZKAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 291.3, ALogP 0.51, HBA 5, HBD 1, PSA 106.54, QED 0.61
Compound (SMILES): C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PAWURIHEINFAKS-WHLCRQNOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 4.64, HBA 5, HBD 1, PSA 54.18, QED 0.29
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-HXOBKFHXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.5, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): Cc1nn(C)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: DVTSMPKZIZMYQF-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.45, ALogP 2.19, HBA 9, HBD 2, PSA 129.43, QED 0.52
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in HEK293 cells cocultured with MLEC cells expressing luciferase reporter
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: BUGHKAJGIGJJGX-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 392.43, ALogP 1.35, HBA 10, HBD 3, PSA 141.46, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DFRCWTUTCXKAME-UANKQKGFSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 3546.19
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MYFMLWCQCGTXER-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin using Z-GGRAMC as substrate preincubated for 3 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NUDCLFKYISXLOA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: OCLLEYOLVJPLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.33, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCNCC3)cn2)c2c(N)ncnc21
InChIKey: SJYQSRASAHUXHU-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 3.31, HBA 10, HBD 2, PSA 125.5, QED 0.49
Compound (SMILES): Cl.Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21
InChIKey: ZSVWQXIFVKXHGK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using TK-biotin as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 172.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 315.38, ALogP 3.96, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: NYSNETMCJLQBKA-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.33, ALogP 0.55, HBA 7, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): O=C(CCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: SBDYWGJLVKTMOT-JKSUJKDBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 318.42, ALogP 2.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(C5)CC(N5CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC5)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SSMPVAVGMJUENN-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1049.2
Compound (SMILES): CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1
InChIKey: CEFMFFITHQUXKR-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTP1B (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.2, ALogP 6.71, HBA 5, HBD 2, PSA 75.99, QED 0.2
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK1 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor (unknown origin) expressed in human U2OS cell membrane by competitive radioligand binding assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by binding assay
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1)c1cn(-c2cccnc2)nn1
InChIKey: NBXCFKVBKPLSNP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) preincubated for 10 mins followed by addition of peptide solution by caliper mobility shift assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 490.46, ALogP 2.45, HBA 9, HBD 3, PSA 147.39, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): Cc1nn(C2(C#N)CC2)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: TUDWPNWFIZWQOZ-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.5, ALogP 2.66, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of human recombinant GST-tagged MAP4K3 (1 to 30 residues) extracted from Baculovirus expression system
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(=O)NC3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: NKSVQPQJZWJRLO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorophore-labeled probe from TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 841.86, ALogP 4.48, HBA 14, HBD 6, PSA 238.63, QED 0.1
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nccs1
InChIKey: MVNYBOJLGGJSSZ-XFFZJAGNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 361.4, ALogP 2.52, HBA 7, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Binding affinity to GST-tagged human CASK assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 654.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1
InChIKey: UZFCPSPNHGBVLT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 1039.2
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: RDTXPMPRABUDKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 817.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 285.34, ALogP 3.14, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac 4-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 3 hrs by MTase-Glo detection reagent based luminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PAWURIHEINFAKS-WHLCRQNOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 4.64, HBA 5, HBD 1, PSA 54.18, QED 0.29
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-HXOBKFHXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 363.5, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in primary epithelial cells cocultured with idiopathic pulmonary fibroblast cells assessed as downregulation of COL1A1 mRNA expression measured after 72 hrs by qPCR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DFRCWTUTCXKAME-UANKQKGFSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Binding affinity to LgBiT-tagged RXFP4 (unknown origin) expressed in HEK cells assessed as inhibition constant incubated for 1 hr by NanoBiT assay
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 3546.19
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MYFMLWCQCGTXER-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human serum DPP-IV using GP-BAN as substrate preincubated for 3 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NUDCLFKYISXLOA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK2 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in CHO cell membrane by competitive radioligand binding assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) by fluorescence based assay
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using PyroGlu-Phe-Lys-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of catalytic domain N-terminal GST tagged human MAP4K4 (1 to 328 residues) expressed in insect Sf21 cells
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(=O)NC3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: NKSVQPQJZWJRLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Displacement of fluorophore-labeled probe from JAK1 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 841.86, ALogP 4.48, HBA 14, HBD 6, PSA 238.63, QED 0.1
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nccs1
InChIKey: MVNYBOJLGGJSSZ-XFFZJAGNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.4, ALogP 2.52, HBA 7, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding affinity to GST-tagged human CAMKK2 assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 654.62
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using CYP2C19 as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal His-tagged human PRMT8 (61 to 394 residues) extracted from Escherichia coli preincubated for 10 mins followed by substrate addition and measured after 3 hrs by MTase-Glo detection reagent based luminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in primary epithelial cells cocultured with idiopathic pulmonary fibroblast cells assessed as downregulation of COL3A1 mRNA expression measured after 72 hrs by qPCR assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: DFRCWTUTCXKAME-UANKQKGFSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 3546.19
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of NanoLuc-fused LIMK2 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) using H-D-Ile-Pro-Arg-pNA-2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of human GST-tagged full length recombinant MAP4K5 expressed in insect cells
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P2P2
Assay: Inhibition of PRMT9 (unknown origin) incubated overnight by Alphascreen microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaVbeta6 (unknown origin) mediated TGF-beta1 activation expressed in primary epithelial cells cocultured with idiopathic pulmonary fibroblast cells assessed as downregulation of FN mRNA expression measured after 72 hrs by qPCR assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of NanoLuc-fused LIMK1 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) by radioligand displacement assay
Measurement: Ki = 1794 nM (pChEMBL 5.75)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46