lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H]1NC(=O)c2ccccc2OCCCCCCCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: ZHOFFPGPBZWVDS-CLFOAKAGSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 593.72, ALogP 3.12, HBA 7, HBD 3, PSA 135.36, QED 0.4
Compound (SMILES): Clc1cccc(C(Nc2ccnc3cc(Cl)ccc23)c2ccc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2)c1
InChIKey: STDUVIFSNJMFAQ-UHFFFAOYSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit skeletal muscle microsomes SERCA1a by malachite green based colorimetric method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 639.03, ALogP 9.27, HBA 5, HBD 1, PSA 44.29, QED 0.19
Compound (SMILES): COc1cc(Cl)c(C(=O)N[C@@H](CN[C@H]2CC[C@@H](N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1
InChIKey: BSISGUIVBKDTQO-QIKYYPRYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Induction of ATAD2 bromodomain (unknown origin) dimerization
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 654.26, ALogP 6.84, HBA 7, HBD 4, PSA 125.34, QED 0.12
Compound (SMILES): O=C(NC1CC1)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)cc2)c1
InChIKey: MEJJYQDFKMOLIY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 673.11, ALogP 6.36, HBA 7, HBD 1, PSA 110.6, QED 0.22
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: YFDWYWDZFQGIBP-VEXUSMLFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 673.68, ALogP 1.5, HBA 10, HBD 7, PSA 261.86, QED 0.03
Compound (SMILES): Cc1ncc(C[S+]([O-])C(c2ccccc2)c2ccccc2)s1
InChIKey: RZAUVXHOZPLEHC-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 = 68060 nM (pChEMBL 4.170000076293945)
Descriptors: MW 327.47, ALogP 4.49, HBA 3, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): NCc1cc(Oc2cccc3c2ccn3C2COC2)ncn1
InChIKey: DVFKADKNJLPHGF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.33, ALogP 2.25, HBA 6, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): N/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: XOAGRGZQXSOUHH-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (unknown origin)/MEP50 (unknown origin) using histone H2 as substrate preincubated for 15 to 20 mins followed by S-[methyl-3H]adenosyl-L-methionine addition measured after 60 mins by liquid scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.82, ALogP 0.15, HBA 8, HBD 5, PSA 141.91, QED 0.32
Compound (SMILES): CC(=O)N1CC2CC(c3ccc(CCOc4ccccc4C(C)C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
InChIKey: GNXPFKOOLBDVIC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.76, ALogP 5.48, HBA 4, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
InChIKey: WUUBZNFATQKRPH-UHFFFAOYSA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of human ABHD12 expressed in HEK293 cell homogenates pre-incubated for 30 mins in presence of [1,2,3-3H]2-OG by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.44, ALogP 4.39, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(F)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: RVRBRBBKLROVLJ-DDABEWFOSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 879.84, ALogP 1.99, HBA 10, HBD 4, PSA 205.02, QED 0.24
Compound (SMILES): Cc1ncn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)c1C
InChIKey: VUDQEVYDOQKSDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant V5-tagged ASK1 (unknown origin) expressed in HEK293 cells assessed as reduction in ASK1 autophosphorylation at T838 residue after 1 hr by MSD assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.57, HBA 8, HBD 1, PSA 99.75, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cnnn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: AYMXXRPPBNBSJF-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.38, ALogP 3.53, HBA 5, HBD 2, PSA 97.11, QED 0.64
Compound (SMILES): C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3cnc(C4CC4)cn3)C(=O)O2)C1
InChIKey: ZKTUOTOXMOHSDN-DQEYMECFSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-incubated for 10 mins followed by GSK634775A addition by Fura-2 dye based FLIPR assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 442.52, ALogP 4.55, HBA 7, HBD 0, PSA 96.93, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VELNDGHOBBYAOU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.49, ALogP 0.01, HBA 8, HBD 1, PSA 125.67, QED 0.62
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC1(C#N)CCC1)C2
InChIKey: ZYUUMWBXZQRLNX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.55, ALogP 4.32, HBA 3, HBD 0, PSA 47.34, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CC3CC(C2)N3C(=O)OC(C)(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FRJFNVXGDWYSDU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.48, ALogP 1.35, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): COc1c(OCCCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: RMVZUAIZGGPXDC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 575.75, ALogP 7.78, HBA 7, HBD 1, PSA 81.37, QED 0.13
Compound (SMILES): O=c1c2ccccc2sn1NCCCCCNn1sc2ccccc2c1=O
InChIKey: PARNJTDMQCVLCM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C201A/C208A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 1460.7 nM (pChEMBL 5.829999923706055)
Descriptors: MW 400.53, ALogP 3.4, HBA 8, HBD 2, PSA 68.06, QED 0.44
Compound (SMILES): O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(Nc2ccccc2)o1
InChIKey: OIANUMKKTLMDKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by colorimetric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 422.45, ALogP 4.15, HBA 8, HBD 1, PSA 98.73, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: BGTIIRYHWGADFD-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 211.26, ALogP 2.38, HBA 1, HBD 1, PSA 43.09, QED 0.83
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccn(Cc4ccccc4)c(=O)c3)c(O)cc2Br)C1=O
InChIKey: AKODOVDTTWGWMU-NHDPSOOVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 527.4, ALogP 4.61, HBA 7, HBD 1, PSA 88.84, QED 0.47
Compound (SMILES): COc1cc(Cl)c(Cl)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: NZURINXWXNYEMF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 532.37, ALogP 6.45, HBA 5, HBD 1, PSA 74.59, QED 0.4
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccc(C(=O)OC)cc4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: MVIIIYXTKLBGRN-CYQKXLDTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 768.85, ALogP 5.25, HBA 14, HBD 2, PSA 190.42, QED 0.13
Compound (SMILES): CN1CCC(CN)CC1
InChIKey: AGTPSAZJSOQXHJ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 349000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 128.22, ALogP 0.29, HBA 2, HBD 1, PSA 29.26, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: LUJGAWXGKZJACU-PCLXOHBZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 2465.85
Compound (SMILES): O=C1NC(c2ccc(N3CCS(=O)(=O)CC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: DEHOIWDCYCNUGZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.12, ALogP 4.96, HBA 7, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: ZSAQTQMZKKFNOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.87, ALogP 5.96, HBA 3, HBD 2, PSA 50.09, QED 0.43
Compound (SMILES): COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)N(C)OC)sc21
InChIKey: VFLCTBFKTBUXTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.51, ALogP 2.06, HBA 8, HBD 0, PSA 82.77, QED 0.51
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F
InChIKey: BQKQDMVFQZHPJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 428.46, ALogP 3.98, HBA 7, HBD 2, PSA 106.46, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)c1
InChIKey: XNCYQYIJZVYMBX-HSZRJFAPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 3.8, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIKey: GDKGPOWZYWWUSD-LBPRGKRZSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 346.82, ALogP 2.14, HBA 4, HBD 1, PSA 69.3, QED 0.92
Compound (SMILES): CCCCCC(C)n1nc(O)c2c(C)cc(=O)[nH]c21
InChIKey: QGCXCRCTHSHESV-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.34, ALogP 2.88, HBA 4, HBD 2, PSA 70.91, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: OKHLSXCIUIOUJW-QSMSVPEVSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 642.76, ALogP -4.51, HBA 10, HBD 13, PSA 340.98, QED 0.03
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: YEYPYKZGAZCQRF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 409.48, ALogP 1.99, HBA 8, HBD 1, PSA 101.18, QED 0.56
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: DXASYTJLINRTNC-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 635.64, ALogP 6.1, HBA 8, HBD 1, PSA 99.22, QED 0.16
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: IACYMAMLWRJMAE-QHCPKHFHSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.6, ALogP 3.74, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIKey: KXPPWECLWGJIPD-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.92, ALogP 3.97, HBA 5, HBD 1, PSA 78.01, QED 0.5
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)s3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: HPEJIHNEKPHMFQ-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 669.67, ALogP 5.63, HBA 8, HBD 1, PSA 76.5, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)c3o2)cc1
InChIKey: KTIHIXHZDCHISY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)C(Cc1ccc(C(=N)N)c(OCc3cccnc3)c1)OB2O.Cl
InChIKey: BSZJZZYFEGDCDY-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.25
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)(C)C)C(C)C
InChIKey: XZDKMGNJBMYQDX-URAPOTCSSA-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 = 7.72 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2387.82
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCNC
InChIKey: JCAVYERIDLVMRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M/L858R double mutant (696-end residues) by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 486.58, ALogP 3.56, HBA 9, HBD 3, PSA 109.23, QED 0.29
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nc(Cl)ccc4C(F)(F)F)CC3)n[nH]c2N1
InChIKey: BKYURKNLGLQDPF-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.8, ALogP 3.95, HBA 5, HBD 3, PSA 94.14, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: PHRPMAHDBRPREG-QJZFSICZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.52, ALogP 4.75, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cc(C)ccc3OC)cc2)nc2ccccc21
InChIKey: JNLYHOOWBSUGPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 4491.2 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.54, ALogP 5.8, HBA 4, HBD 2, PSA 68.18, QED 0.39
Compound (SMILES): CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2S1(=O)=O
InChIKey: IJFSSJNDQGCBGQ-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR peptide as substrate after 90 mins by fluorescence polarisation assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 518.57, ALogP 1.43, HBA 9, HBD 2, PSA 129.37, QED 0.5
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)c12)CCC3
InChIKey: AGFHASBQYOXYCC-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 469.44, ALogP 4.83, HBA 5, HBD 2, PSA 85.83, QED 0.42
Compound (SMILES): FC(CCc1ccccc1)CN1CCc2ccccc2CC1
InChIKey: AOPTXADXJLQAEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 297.42, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COC(=O)C[S+]([O-])c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1
InChIKey: NXNPWHYVQHPGKH-FCBBPLNGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 497.4, ALogP 3.54, HBA 6, HBD 2, PSA 103.62, QED 0.38
Compound (SMILES): Cc1ccc(COc2ccc(-c3nc(C)c(C(=O)O)c(=O)[nH]3)cc2C#N)cc1
InChIKey: SXZOFWHEMHXJAH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured every 30 secs for 2 mins by spectrophotometric method
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.38, ALogP 3.2, HBA 5, HBD 2, PSA 116.07, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CC(CCC(=O)N(C)C)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIKey: BHLRMSCANHHOCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.66, ALogP 5.19, HBA 5, HBD 1, PSA 80.12, QED 0.47
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)NCc3ccc(S(=O)(=O)CC(=O)OC(C)C)cc3)n(C)c2c1
InChIKey: ZUSCKTGTPAIMIY-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.98, ALogP 3.8, HBA 6, HBD 1, PSA 94.47, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(C#N)cc3NC(=O)c3cccnc3OC)CC2)nc1
InChIKey: XPXQEYCHUBUXLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 2.94, HBA 8, HBD 1, PSA 103.61, QED 0.58
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OCCOCCO)cc1
InChIKey: DHZVXGDJGWEWDW-YZRKUJAWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 840.88, ALogP 3.4, HBA 13, HBD 6, PSA 269.57, QED 0.03
Compound (SMILES): CN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1
InChIKey: AJHSATJHQYIITK-PHZGNYQRSA-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 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 486.5, ALogP 4.11, HBA 5, HBD 1, PSA 82.84, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HMQTZVOFGCPMGQ-FVTIOGGFSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 3977.44
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FQGXPRWONFCYHG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 455.52, ALogP 1.99, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): NCC1CCN(CC2CCCCC2)CC1
InChIKey: BVSQSPAHHLJKMD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.36, ALogP 2.24, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIKey: WCSZYVFQFJRLEV-UPVQGACJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HT-1080 cells assessed as suppression of 2-HG production incubated for 48 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIKey: UOZFNARYACXBHE-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.55, ALogP 1.19, HBA 7, HBD 2, PSA 117.77, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)[C@@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
InChIKey: MTTJOZOOUCZVHO-LFPIHBKWSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Time-resolved fluorescence energy transfer (TR-FRET) measuring acetylation of a biotinylated histone H4 peptide (EP300)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.48, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.55
Compound (SMILES): C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccc(C(=O)NCCN)cc21
InChIKey: HTSSJURKBUYCAX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using peptide substrate measured after 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.55, ALogP 2.88, HBA 5, HBD 4, PSA 130.55, QED 0.4
Compound (SMILES): COC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3cc(-c4cccs4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: WVSXMOPMPWDBBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 602.61, ALogP 3.77, HBA 12, HBD 1, PSA 181.79, QED 0.17
Compound (SMILES): CCCCCn1c(=O)sc2ccc(C(=O)C3CCCCC3)cc21
InChIKey: HIBIMSXDKFKMAL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.48, ALogP 5.02, HBA 4, HBD 0, PSA 39.07, QED 0.55
Compound (SMILES): Cl.Cn1cc(-c2ccc3oc(CN)cc(=O)c3c2)nn1
InChIKey: FRLWUQMDZXZOSR-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 6.5229997634887695)
Descriptors: MW 256.26, ALogP 1.05, HBA 6, HBD 1, PSA 86.94, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCN(C)CC3)c(Cc3ccccc3)c1COC2
InChIKey: GBUTXVDQAYJLBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.57, ALogP 3.95, HBA 6, HBD 0, PSA 43.18, QED 0.59
Compound (SMILES): CCOc1cccc(-c2cn3c(-c4cccc(O)c4)cnc3cn2)c1
InChIKey: DJUZUINFCMBZFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6686 nM (pChEMBL 5.170000076293945)
Descriptors: MW 331.38, ALogP 4.17, HBA 5, HBD 1, PSA 59.65, QED 0.61
Compound (SMILES): COc1cc(C(C)(C)CNC(C)=O)ccc1F
InChIKey: USICCXHZKWZTMY-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 239.29, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Nn1c(S)nnc1-c1ccccc1S(=O)(=O)NCc1ccccc1
InChIKey: CKXCTDNPVGVMSU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 361.45, ALogP 1.43, HBA 7, HBD 3, PSA 102.9, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: RSJUEOHQWAHJHS-UHFFFAOYSA-N
Target: Bacterial urease (PROTEIN COMPLEX), Bacteria
UniProt: Q03284
Assay: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
Measurement: IC50 = 68990 nM (pChEMBL 4.159999847412109)
Descriptors: MW 426.41, ALogP 3.23, HBA 7, HBD 1, PSA 144.81, QED 0.35
Compound (SMILES): Cl.O=C(NCC1(N2CCN(S(=O)(=O)CC3CC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl
InChIKey: DYLCDLWXEMQXHJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 488.48, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CN(C(=O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1
InChIKey: YFQMDJXCLJRRLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Metabotropic Glutamate Receptor Activity: In the first mode, a range of concentrations of the disclosed compounds are added to cells, followed by a single fixed concentration of agonist. If the compound acts as a potentiatior, an EC50 value for potentiation and a maximum extent of potentiation by the compound at this concentration of agonist is determined by non-linear curve fitting. If the compound acts as a noncompetitive antagonist, an IC50 value is determined by non-linear curve fitting. In the second mode, several fixed concentrations of the disclosed compounds are added to various wells on a plate, followed by a range in concentrations of agonist for each concentration of disclosed compound. The EC50 values for the agonist at each concentration of compound are determined by non-linear curve fitting. A decrease in the EC50 value of the agonist with increasing concentrations of the sample compound (a leftward shift of the agonist concentration-response curve) is an indication of the degree of mGluR4 potentiation at a given concentration of the sample compound. A decrease in the maximal response of the agonist with increasing concentrations of the sample compounds, with or without a rightward shift in agonist potency, is an indication of the degree of noncompetitive antagonism at mGluR4. The second mode also indicates whether the sample compounds also affect the maximum response to mGluR4 to agonists.
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 414.44, ALogP 4.18, HBA 6, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(Nc3nc(N[C@H]4CC[C@H](N)CC4)nc4c3ncn4C3CCCC3)cn2)cc1
InChIKey: HTGKKZRBSRHERK-MXVIHJGJSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 498.64, ALogP 5.44, HBA 9, HBD 3, PSA 115.8, QED 0.31
Compound (SMILES): COc1ccc(C#CC(C)(O)c2nccs2)cc1-n1ccc2cnc(N)nc21
InChIKey: JGLWFMKRJKTWCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.46, ALogP 2.73, HBA 8, HBD 2, PSA 99.08, QED 0.52
Compound (SMILES): Cc1nc(N)c2ncn(C3CN(C(=O)c4ccn(CC5CCN(C6C=CCCCC6)CC5)c4)C3)c2n1
InChIKey: CDVHOZBZQJJOFX-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of recombinant human SMYD2 (1 to 433 residues) expressed in baculovirus infected Sf9 insect cells using biotinylated-p53 peptide (361 to 380 residues) as substrate measured after 50 mins in presence of 70 nM [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.64, ALogP 3.43, HBA 8, HBD 1, PSA 98.1, QED 0.55
Compound (SMILES): N#CN1CCC(NC(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: NEOICUABAWDZJA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.35, ALogP 2.76, HBA 4, HBD 1, PSA 65.36, QED 0.88
Compound (SMILES): C[C@@H]1CN(c2cc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)cn2)C[C@H](C)O1
InChIKey: ODHVPYGBIHZJLO-FRRDWIJNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.39, ALogP 1.12, HBA 6, HBD 1, PSA 81.49, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](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](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: WTUQENFOSYIMML-RSFBAOIESA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1600.85
Compound (SMILES): CC(C)(O)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: NJEBVFDXJAFAGB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.45, ALogP 2.94, HBA 8, HBD 2, PSA 111.97, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1Cc1cccs1
InChIKey: ASQOHEMYSQDZIN-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as reduction in viral DNA level at 4 uM supplemented with fresh medium containing compound every 2 days and measured after 6 days by RT-PCR analysis
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 436.56, ALogP 5.01, HBA 7, HBD 0, PSA 61.19, QED 0.23
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(N5CCN(C)CC5)cc4)ccc3s1)CCNC2
InChIKey: WESUMDJMYARNEL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 590.82, ALogP 4.65, HBA 9, HBD 3, PSA 81.76, QED 0.23
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
InChIKey: YELLCERAVPODJO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 415.88, ALogP 3.56, HBA 7, HBD 2, PSA 106.51, QED 0.54
Compound (SMILES): O=C(O)c1ccc(NC(=O)N2CCC(c3ccccc3)CC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: XYFNMOOJGILXRN-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 534.04, ALogP 6.92, HBA 4, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3F)CC2)CN(c2ccccc2)C1=O
InChIKey: ZAIUBAOMYCTCCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.48, ALogP 3.65, HBA 3, HBD 0, PSA 32.78, QED 0.81