lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: LYIBNTTXTPQFOH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZLAXGRCKZJJOJF-FLJNZOMCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 852.09, ALogP 3.6, HBA 10, HBD 6, PSA 192.68, QED 0.09
Compound (SMILES): O=C(CCCN1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: CXQUOFVDYCOSEZ-TYABSZSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.05495 nM (pChEMBL 10.260000228881836)
Descriptors: MW 401.91, ALogP 4.96, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1
InChIKey: PHMBUKPLTWFJTD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 30 to 120 mins by Alexafluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 537.52, ALogP 1.1, HBA 10, HBD 1, PSA 125.81, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)cc1
InChIKey: LYDJZCIMPQMPOQ-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.69, ALogP 4.91, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccccc1Br
InChIKey: DRBUKXMGMFEVHA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 278.15, ALogP 3.43, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccc(F)cc1F
InChIKey: WHVGJYVOZFVPMQ-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of Bcl-3 in human MDA-MB-231 cells assessed as reduction in NF-kappaB signalling incubated for 24 hrs by NF-kappaB promoter dependent luciferase reporter gene assay
Measurement: IC50 = 988.87 nM (pChEMBL 6)
Descriptors: MW 389.4, ALogP 2.28, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)C3CCC3)cc3c2CCCN3)c1C
InChIKey: MKAONUIWRXVYBN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 335.45, ALogP 4.46, HBA 3, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): COCCN(CCOC)c1cc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)ccn1
InChIKey: HHWARYHKRMMZCA-QGZVFWFLSA-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 424.53, ALogP 0.1, HBA 8, HBD 0, PSA 102.24, QED 0.51
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)cc1)CC3
InChIKey: GMSDHGSEWWVTBL-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.62, ALogP 2.42, HBA 7, HBD 1, PSA 103.17, QED 0.54
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)[C@@]1(O)CCN(c2cnc3[nH]ccc3c2)C1=O
InChIKey: DCPZWZZBXOFMHX-IBGZPJMESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and MnCl2 as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.36, ALogP 1.63, HBA 4, HBD 3, PSA 98.32, QED 0.59
Compound (SMILES): Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cn1
InChIKey: WOVXYXLODMXKPA-IFXJQAMLSA-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 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.87, ALogP 3.29, HBA 5, HBD 2, PSA 71.84, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)C(=O)NCCCN2CCOCC2)ccc1O
InChIKey: HMJKNARCMSZNNK-XDHOZWIPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of avian influenza A virus neuraminidase using fluorescent substrate preincubated for 10 mins followed by substrate addition and incubated for 30 mins by fluorescence assay
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 364.4, ALogP -0.31, HBA 7, HBD 3, PSA 112.49, QED 0.26
Compound (SMILES): O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: HYWHOYJDSZOFOJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.31, ALogP 4.83, HBA 5, HBD 2, PSA 97.64, QED 0.4
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIKey: QAFWVLDKBWIXLX-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.79, ALogP 3.02, HBA 6, HBD 2, PSA 103.69, QED 0.75
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)nc2ccccc21
InChIKey: MSVNNSQRXCDAHI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.54, ALogP 6.1, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): Cc1cccc(-c2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)c1
InChIKey: HCDGNUWWMJFYLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 152.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.49, ALogP 3.42, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc5ccccc5n4)CC3)n2)S1
InChIKey: YDBHUKJIMGLZHY-BKUYFWCQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal GST-tagged recombinant human full length Pim-1 expressed in Escherichia coli cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.56, ALogP 3.35, HBA 8, HBD 2, PSA 100.11, QED 0.54
Compound (SMILES): Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1[nH]c(=O)c1ccccc12
InChIKey: KBQRGBIDUBDEQP-OAHLLOKOSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 44.89 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.47, ALogP 4.98, HBA 3, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3)c2cc1OC
InChIKey: RZEJLVUNZPGQAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 504.49, ALogP 5.86, HBA 6, HBD 1, PSA 86.75, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCOCC2)n1
InChIKey: MOQBNJBKOJUUJU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.41, ALogP 1.84, HBA 8, HBD 1, PSA 99.75, QED 0.74
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccc(-c3ccccc3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DCFHIJUMSSXYCJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 652.26, ALogP 8.36, HBA 5, HBD 3, PSA 84.22, QED 0.11
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(C)n2)cc1
InChIKey: RHLDQPCLYHGQIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 34150 nM (pChEMBL 4.46999979019165)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 0, PSA 44.24, QED 0.62
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)cc(OC)c1
InChIKey: XFUKNSGBSLFJAC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 473.53, ALogP 3.7, HBA 8, HBD 2, PSA 113.52, QED 0.42
Compound (SMILES): CCCc1nc(C[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
InChIKey: AZAYZXTVUFYNSZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 28430 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.53, ALogP 5.13, HBA 3, HBD 0, PSA 35.95, QED 0.55
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N[C@@H]3CCCNC3)c2C)cc1F
InChIKey: GRPRTGZMLPXPGO-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.48, ALogP 3.49, HBA 6, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WEEAQOFDAGIBQL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.92, ALogP 5.35, HBA 6, HBD 2, PSA 95.06, QED 0.37
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccccc1
InChIKey: CZCDHWYBLWNFID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.26, ALogP 6.35, HBA 3, HBD 0, PSA 35.26, QED 0.53
Compound (SMILES): Cc1ncc(-c2ccn3ncc(-c4cccc(CN5CCOCC5)c4)c3n2)cn1
InChIKey: IMCWGJKPUBGRID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.46, ALogP 2.99, HBA 7, HBD 0, PSA 68.44, QED 0.54
Compound (SMILES): CN(CCN(C)c1nnc(NC(=O)Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: QDQIIMWFLSYGRJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.66, ALogP 3.32, HBA 10, HBD 2, PSA 116.24, QED 0.31
Compound (SMILES): N#Cc1c(/N=C/c2ccc(Cl)cc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: ZEIPMXOYYDKCBK-LGJNPRDNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.75, ALogP 5.72, HBA 4, HBD 1, PSA 70.18, QED 0.5
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/c2ncccn2)CCc2ccccc2)CC1
InChIKey: LRYRPRADEHZOOS-OFIGOYSMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as rate constant for enzyme-inhibitor complex using Cbz-Phe-Arg-AMC as substrate and measured up to 40 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.66, ALogP 3.18, HBA 5, HBD 2, PSA 90.46, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RKQPOJCTQMJIGR-UHFFFAOYSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.82, ALogP 2.06, HBA 5, HBD 2, PSA 98.65, QED 0.64
Compound (SMILES): OCc1cc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)ccc1F
InChIKey: IWVBTIDUPDQGGQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.8, ALogP 4.95, HBA 3, HBD 1, PSA 37.53, QED 0.57
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(CO)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: KWAVLFMTWZNHCQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.37, ALogP 3.12, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): Cc1noc(C)c1Cn1c(=O)nc(-c2ccc(Cl)cc2)c2c3c(sc21)CC(c1ccccc1)CC3
InChIKey: MVWBAVWKKLDEJH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 502.04, ALogP 6.7, HBA 6, HBD 0, PSA 60.92, QED 0.27
Compound (SMILES): Oc1nc(-c2cccnc2)ncc1Cc1ccccc1F
InChIKey: UGTMZBDDSNJKKJ-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 281.29, ALogP 2.97, HBA 4, HBD 1, PSA 58.9, QED 0.8
Compound (SMILES): CC(=O)/C(=C\c1ccc(F)cc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XOFJOGPCIQVDEZ-OVCLIPMQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.83, ALogP 2.74, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): CN(C)C(=O)COc1ccc2oc(CN)cc(=O)c2c1.Cl
InChIKey: OPNAXFMOPVZVAN-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.29, ALogP 0.72, HBA 5, HBD 1, PSA 85.77, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: QFZQYVMXXVLDEE-LOFUTKSDSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1803.96
Compound (SMILES): CNCCN(C)c1cc(C)nc2nc(SCc3ccccc3)nn12
InChIKey: XWTORNWOBITNIF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.47, ALogP 2.38, HBA 7, HBD 1, PSA 58.35, QED 0.67
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccccc4F)c(=O)n3-c3ccc(C(F)(F)F)cc3)cc2)cc1CC(=O)O
InChIKey: JUIMPRHBFTZNNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: UPXPHOCGFVNRIP-IKURALIUSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2668.09
Compound (SMILES): CCOC(=O)/C=C/c1c(O)c(OC)cc(NS(=O)(=O)c2cccs2)c1SC
InChIKey: NUOCRUVCTAFMCF-BQYQJAHWSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.54, ALogP 3.56, HBA 8, HBD 2, PSA 101.93, QED 0.29
Compound (SMILES): Cl.OC1CCN=C2c3ccn([C@@H]4O[C@H]([C@H](O)c5ccc(Cl)cc5)[C@@H](O)[C@H]4O)c3N=CN21
InChIKey: TWDSCFQNOKWYNM-XPURXKFLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate in presence of [3H]SAM preincubated for 20 mins followed by [3H]SAM addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.86, ALogP 0.94, HBA 9, HBD 4, PSA 123.04, QED 0.57
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnn(CC)c1-2
InChIKey: ANGRMAMXIHZAMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.56, ALogP 6.45, HBA 4, HBD 0, PSA 36.28, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: HOOJEMWJHIPLBJ-PGWHAXKSSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 2029.33
Compound (SMILES): COc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C
InChIKey: BXFCPUCGPCDZKT-BEQMOXJMSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of aSMase (unknown origin) by fluorescence based analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 494.58, ALogP 5.79, HBA 7, HBD 4, PSA 120.36, QED 0.22
Compound (SMILES): O=C1Cc2cc(NC(=O)C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: KWGVEBNVVWUMQT-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.85, ALogP 2.12, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3cccc(Cl)c3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: DWQWSXQAMXKXBQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.82, ALogP 2.95, HBA 7, HBD 2, PSA 122.99, QED 0.49
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: OQIIPRFMLCIWTR-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 820.19, ALogP 4.44, HBA 9, HBD 7, PSA 233.18, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: LRDPARGKUXGXTR-NXHPEVHUSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4439.92
Compound (SMILES): O=C(O)c1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIKey: RCMYGIGQPNYOAL-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 444.41, ALogP 3.71, HBA 5, HBD 1, PSA 87.8, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCOc1ccc3cc(-c4ccccc4)c(=O)oc3c1)CC2
InChIKey: GOCUBCJXKMNDTJ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.58, ALogP 5.69, HBA 6, HBD 0, PSA 61.14, QED 0.22
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCCN4C(=O)c4c(N)cccc4F)O[C@@]3(C)[C@H]1C2
InChIKey: JNDOITUAOKFKBQ-DFVSYVKXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 386.28
Compound (SMILES): CC(C)c1c(N(C)C)[nH]c2c(C#N)cnn2c1=O
InChIKey: RQELPJYMGQJDMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.29, ALogP 1.08, HBA 5, HBD 1, PSA 77.19, QED 0.86
Compound (SMILES): COc1ccc2occ(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: IOXYKQXENMYUPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 1696 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.41, ALogP 4.74, HBA 5, HBD 2, PSA 67.77, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XVWKKRSCYIEPRG-WWPCIRQWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 2995.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: WZHPNNQXMINMAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.99, ALogP 3.94, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCc2ccccc2)cc1Cl
InChIKey: ZUCBUUIASYMKCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439, ALogP 4.34, HBA 4, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1cccc2ccccc12
InChIKey: QIICHUPZBOEEBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 2244.1 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.47, ALogP 3.12, HBA 5, HBD 1, PSA 102.06, QED 0.72
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCNCC4)c3)ccc2Cl)co1
InChIKey: QMOXCKPNQRIEHW-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.84, ALogP 2.95, HBA 7, HBD 3, PSA 111, QED 0.64
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc[n+](Cc2ccccc2[N+](=O)[O-])c1
InChIKey: CBUXCNMZBKLESE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 374.38, ALogP 2.08, HBA 6, HBD 0, PSA 94.8, QED 0.3
Compound (SMILES): Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)ccc1Cl
InChIKey: KQDCJFVXGJPAGK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.82, ALogP 3.75, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(=O)NCCN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIKey: XEKGISSNNSOVTC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.36, ALogP 3.66, HBA 5, HBD 1, PSA 76.46, QED 0.56
Compound (SMILES): Cc1cccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1C
InChIKey: MNHUQNMQMMLMNL-NXVVXOECSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.42, ALogP 3.52, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OCC(C)(C)COc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4Cl)ccc2-3)[nH]1)C(C)C
InChIKey: NZQKFVABVPFHEZ-VOIOCNMVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 873.45, ALogP 7.67, HBA 10, HBD 4, PSA 193.1, QED 0.12
Compound (SMILES): C[C@H](COc1ccccc1)Oc1ccn(-c2cccc(Cl)c2)c(=O)c1
InChIKey: YPHAJCHPZZVZSQ-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.82, ALogP 4.34, HBA 4, HBD 0, PSA 40.46, QED 0.66
Compound (SMILES): C=CCn1c(SCc2ccccn2)nc2c([nH]c3ccccc32)c1=O
InChIKey: CXDFGCDSDWYBPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cells after 90 mins by radioligand binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.43, ALogP 3.75, HBA 5, HBD 1, PSA 63.57, QED 0.34
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc(-c4ccccc4)ccn3n2)c1
InChIKey: CMLCFSRTKCVQAE-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 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1ccco1
InChIKey: FWNHNUDMJPPIIO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Negative allosteric modulation of PAR1 in human EAhy926 cells assessed as reduction in TFLLRN-NH2-induced intracellular calcium mobilization incubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 385.22, ALogP 4.55, HBA 3, HBD 2, PSA 71.34, QED 0.69
Compound (SMILES): COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: QFOGNXBVUMVUOM-GNKBHMEESA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 661.62, ALogP 2.05, HBA 9, HBD 6, PSA 247.13, QED 0.06
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)(C)C)s4)cc3)cc2)s1
InChIKey: PSOGWALFNKFVHA-JOJDORDVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 1603 nM (pChEMBL 5.789999961853027)
Descriptors: MW 821.13, ALogP 8.81, HBA 8, HBD 2, PSA 124.6, QED 0.16
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCCC4)c(C(F)(F)F)c3)C2)n1
InChIKey: YOMHUTUIVUCPIV-KRWDZBQOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer236 from full-length His-tagged CDK8/cyclin C (unknown origin) incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.51, ALogP 3.53, HBA 6, HBD 3, PSA 85.42, QED 0.61
Compound (SMILES): COc1cc2oc(-c3ccc(NCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: CHMUJRNDDRQZFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 586.09, ALogP 7.09, HBA 8, HBD 2, PSA 94.85, QED 0.18
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cnc(C(F)(F)F)nc1
InChIKey: YODSRPWTIJPIKL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 483.45, ALogP 3.49, HBA 8, HBD 2, PSA 120.84, QED 0.45
Compound (SMILES): CC1(C)N=C(C2CCCCC2)c2ccc(Cl)cc2N(c2ccc(NCCN)cc2)C1=O
InChIKey: MOBYRDPSHLFEBJ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439, ALogP 5.54, HBA 4, HBD 2, PSA 70.72, QED 0.64
Compound (SMILES): O=C(c1cccc(-c2ccccc2)c1)c1cc(=O)n(O)c(=O)[nH]1
InChIKey: INPNKRIYCWWUQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.29, ALogP 1.67, HBA 5, HBD 2, PSA 92.16, QED 0.57
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
InChIKey: JQVCQRHMQDKKRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.02, ALogP 6.52, HBA 7, HBD 2, PSA 87.04, QED 0.36
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)c1ccc(Cl)cc1
InChIKey: VWIHZZGCZDFACI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 452.94, ALogP 4.74, HBA 6, HBD 3, PSA 96.37, QED 0.43
Compound (SMILES): CCc1ccc(C(=O)N2CCN(CCOc3ccc(OC)cc3)CC2)cc1
InChIKey: JPOKVZABMSIDPD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 368.48, ALogP 3.09, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CC(C)N1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: SLKWFYPRHXUEKS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 423.65, ALogP 5.5, HBA 4, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): CCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1
InChIKey: RMFNUYIFIBWHFF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 6544 nM (pChEMBL 5.179999828338623)
Descriptors: MW 294.23, ALogP 1.63, HBA 6, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)cc1O)N1CCC2(CCC2)C1
InChIKey: QUOYUTYOHITHIO-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 285.34, ALogP 2.1, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(C)CC3)cc2oc1=O.Cl
InChIKey: RQUAIDZZEUKRHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 0, PSA 42.68, QED 0.82
Compound (SMILES): N=C(N)NCCC[C@H](N)CNC(=O)NCCCC[C@H](N)C(=O)N[C@H](CCN)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SEKJOGXOZSQZRN-KNJMJIDISA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of biotinylated human VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis relative to control
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 670.82, ALogP -4.36, HBA 10, HBD 14, PSA 358.8, QED 0.03
Compound (SMILES): Clc1cccc(-c2nc(N3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: VLLIHTNLJIYAEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO-A1 cells incubated for 60 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.79, ALogP 3.66, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2nc3cnccc3s2)n1
InChIKey: ZROVZPJSBYAEMC-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of N-terminal His6-thioredoxin tagged Mycobacterium tuberculosis H37Rv DprE1 expressed in Escherichia coli BL21(DE3) using FPR as substrate by resazurin dye-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.46, ALogP 3.36, HBA 8, HBD 2, PSA 109.76, QED 0.55
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NC2CC2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MUJJALQVNDXTIQ-PFAGHSOOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1029.69
Compound (SMILES): CCC(=O)NCCCc1ccc(OC)c(F)c1
InChIKey: XLUZKQXYACINSG-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 239.29, ALogP 2.29, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cl.[2H]C([2H])(N)c1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1
InChIKey: KKQUMMOVFCDMIK-JIOWASMBSA-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 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 387.36, ALogP 4.6, HBA 4, HBD 2, PSA 77.24, QED 0.67
Compound (SMILES): OCCCCN1CCC(c2nc(-c3ccc4ccccc4c3)no2)CC1
InChIKey: NNTSGVWDVGTNCJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR transfected in HepG2 cells assessed as inhibition of CDCA-induced receptor transactivation by luciferase reporter assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.45, ALogP 3.84, HBA 5, HBD 1, PSA 62.39, QED 0.68
Compound (SMILES): Cc1nc(-c2cc(NC(=O)CC(=O)O)ccc2NC(=O)c2cc(Br)c(Br)[nH]2)no1
InChIKey: VQYUKJQPDIGREC-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 527.13, ALogP 3.56, HBA 6, HBD 4, PSA 150.21, QED 0.36