lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.[N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: UILGTKYTLCFHRX-UHFFFAOYSA-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 400.51, ALogP 2.51, HBA 7, HBD 1, PSA 143.06, QED 0.31
Compound (SMILES): CC(=O)CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIKey: WPJVJIWFDRRKJW-QRXRQMIZSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.4, ALogP 1.06, HBA 9, HBD 4, PSA 129.73, QED 0.45
Compound (SMILES): Nc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1
InChIKey: IFIQVPBPPQNMHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 394.78, ALogP 4.06, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): O=C(Nc1nnc(-c2ccncc2)s1)c1ccnc(O)c1
InChIKey: WLIIMMUYTQKWGZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: Inhibition of recombinant APOBEC3A (unknown origin) expressed in HEK293 cells assessed as reduction in cytosine deaminase activity using 5'-6-FAM and 3'-TAMRA quench molecule tagged cytosine-containing single-stranded DNA substrate incubated for 2 hrs by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.31, ALogP 1.95, HBA 7, HBD 2, PSA 100.89, QED 0.77
Compound (SMILES): CCCNC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@H](C)CCCC(C)C
InChIKey: UXPPNDYYBJPSGE-OAHLLOKOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.96, ALogP 6, HBA 2, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)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(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=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(C)C)[C@@H](C)O
InChIKey: BDVMCGLRNXREBS-ZRSANWLQSA-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 = 0.01 nM (pChEMBL 11)
Descriptors: MW 4155.87
Compound (SMILES): O=C(O)c1ccc(-n2cc(-c3ccc(CO)cc3)nn2)cc1
InChIKey: MIYLIFXDFYTBPF-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 295.3, ALogP 2.12, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CC(C)c1[nH]c2nc(N)nn2c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIKey: FVNQVTADUDKSGZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 352.23, ALogP 3.02, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): CC1(C)CCc2cc3c(cc2N1)NC(F)C=C3C(F)(F)F
InChIKey: CDWFQNUOUXIVBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 300.3, ALogP 4.49, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): C#CCN1CCC(CCc2ccc(C)cc2)CC1
InChIKey: UPJARJIVEYUKDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.38, ALogP 3.27, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCCN(C)C)c(F)c(F)c2F)c1
InChIKey: QBZKHLSOLPLXGI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 2509 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.42, ALogP 3.67, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CS(=O)(=O)Cc1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: QQSCZEVPHDKZQB-NBZVVWIMSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 733.89, ALogP 2.76, HBA 10, HBD 3, PSA 203.52, QED 0.23
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2cc(F)c(S(N)(=O)=O)cc21
InChIKey: KGTVOIQUTYFNMS-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.47, ALogP 3.41, HBA 5, HBD 2, PSA 98.21, QED 0.48
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccccc4)nc3)c(O)cc2Br)C1=O
InChIKey: WLGZDFQCMWOOTE-ZBKNUEDVSA-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 4.8, HBA 8, HBD 2, PSA 104.65, QED 0.42
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: UTSBHEVQCONLCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 936.04, ALogP 2.36, HBA 18, HBD 4, PSA 248.62, QED 0.05
Compound (SMILES): CN(C)CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: FBXQEODXPNHWIT-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.53, ALogP 2.96, HBA 7, HBD 2, PSA 70.15, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)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
InChIKey: CGXNRRHBQWLRSO-HVVJQNAGSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 702.9, ALogP 2.56, HBA 8, HBD 4, PSA 146.43, QED 0.22
Compound (SMILES): CCN1CCC(c2cccc3c2CN(S(=O)(=O)c2ccccc2)C3)CC1
InChIKey: CQYKKURQBKYHLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 370.52, ALogP 3.59, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): Cc1nn(-c2nn3cccc3c(=O)[nH]2)cc1C(=O)N1CC2(C1)CC(F)(F)C2
InChIKey: JUWDUBFUTUSIMR-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 374.35, ALogP 1.39, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4C[C@H]5CC[C@@H](C4)N5CC4CCCCC4)cc3n2)cc1Cl
InChIKey: NNLWVVXDRCAVJX-NUNAXRQHSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 509.09, ALogP 6.66, HBA 6, HBD 1, PSA 51.03, QED 0.39
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNCCc3ccccc3Cl)c2-c2nc3ccccc3s2)C1
InChIKey: SDHJGWVNPAFXDM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.17, ALogP 6.61, HBA 6, HBD 2, PSA 57.26, QED 0.24
Compound (SMILES): CCC(C#N)(CC)C1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: BRUXKLOXIXLHST-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 422.53, ALogP 2.93, HBA 6, HBD 1, PSA 107.67, QED 0.8
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4NS(C)(=O)=O)ccc3s1)CCNC2
InChIKey: QZDKAIVTQJQHMH-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 585.78, ALogP 4.27, HBA 9, HBD 4, PSA 121.45, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccc(NCC(=O)O)n2)cc1.Cl
InChIKey: QLTGIBRZYLREQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.62, ALogP 4.28, HBA 6, HBD 2, PSA 108.83, QED 0.43
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(C3CCNCC3)cc2)sc2nc(Cl)ccc12
InChIKey: FMSYICBTEUANRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.96, ALogP 3.97, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CC(=O)Oc1ccc(-c2cncn2C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIKey: ZFKVFSCZJVXRAB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.9, ALogP 5.62, HBA 5, HBD 0, PSA 64.43, QED 0.35
Compound (SMILES): Cn1cc(-c2cn3c(-c4cccc(O)c4)cnc3cn2)cn1
InChIKey: PGQOTHKVFDYGPM-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 = 2782 nM (pChEMBL 5.559999942779541)
Descriptors: MW 291.31, ALogP 2.5, HBA 6, HBD 1, PSA 68.24, QED 0.62
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cn[nH]c4)cc3s1)CCNC2
InChIKey: WTXNPBDVLRNVPP-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 482.64, ALogP 3.63, HBA 8, HBD 4, PSA 103.96, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3cccc(F)c3)cc2)CC1
InChIKey: NYHDIVHJQYENSX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.51, ALogP 4.49, HBA 6, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: FRWRUBLLRVFDRZ-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 517.55, ALogP 3.37, HBA 7, HBD 1, PSA 97.71, QED 0.54
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1cnc(Cl)s1
InChIKey: CSIPUFSNTCRCFA-NXLHDXIISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 493.11, ALogP 7.04, HBA 6, HBD 0, PSA 60.78, QED 0.33
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3ccc(Cl)cc3)cc2s1)C(=O)O
InChIKey: CPPHFQOKJIRVPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 449.04, ALogP 7.08, HBA 5, HBD 2, PSA 62.22, QED 0.24
Compound (SMILES): COc1ccc(OC)c(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
InChIKey: ABHDYLBMXLXCKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669-1210 AA) expressed in baculovirus using FAM-labelled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.28, ALogP 5.19, HBA 6, HBD 3, PSA 97.4, QED 0.49
Compound (SMILES): Cc1cc(=O)n(Cc2cc(CN)cc(C(F)(F)F)n2)c(=O)n1CCO.Cl
InChIKey: JYPVXXMSWUQVMM-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.32, ALogP 0.23, HBA 7, HBD 2, PSA 103.14, QED 0.8
Compound (SMILES): NCc1ncc(S(=O)(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CKVWWNJLLDICRZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 374.44, ALogP 2.8, HBA 6, HBD 2, PSA 110.35, QED 0.71
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: JQQZRLRIXNBNGH-VECUTGAWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 281.31, ALogP -0.71, HBA 5, HBD 4, PSA 99.02, QED 0.59
Compound (SMILES): O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CCOCC3)cc21
InChIKey: CLYLOFYPUGPSDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.47, ALogP 2.6, HBA 8, HBD 1, PSA 94.4, QED 0.65
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QOXWAIMPYVSEEV-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.84
Compound (SMILES): CCN1CCC[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)C1
InChIKey: QSINCKMUFCVCGS-RUZDIDTESA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.63, ALogP 4.55, HBA 5, HBD 2, PSA 70.39, QED 0.41
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(F)ccc23)c1
InChIKey: MRPPNUGHKSWBOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.39, ALogP 4.74, HBA 2, HBD 1, PSA 30.95, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: KBFIJYGDFKHDRM-QBYKQQEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 562.74, ALogP 3.46, HBA 6, HBD 3, PSA 115.97, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GLSFHIYDEXRABI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 606.5, ALogP 8.53, HBA 5, HBD 1, PSA 54.46, QED 0.23
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2ccc(Cl)c(Cl)c2)C3)n(C)c1=O
InChIKey: KMYJUKQUMDPSJU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX from human A2A receptor by liquid scintillation counting method
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.26, ALogP 1.76, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)ncnc4c3)c2)cc1
InChIKey: QOQDGKUEBUZIGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.48, ALogP 2.94, HBA 7, HBD 3, PSA 131.09, QED 0.45
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ccc4ccccc4n3)n2)c(F)c1
InChIKey: WXGQBLNIJTZXJM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.33, ALogP 2.33, HBA 7, HBD 2, PSA 105.82, QED 0.41
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN)c4ccccc43)CC2)CC1
InChIKey: IPYIZXVSNKMLOX-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): OC(CN1CCOCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: MQIMMVBJAICTOC-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.29, ALogP 3.79, HBA 4, HBD 1, PSA 37.63, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC3OCCCC3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CMXOSJDZBJPPJP-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.42, ALogP 1.16, HBA 7, HBD 1, PSA 97.52, QED 0.72
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: OYKFNVVXTZPSDB-JLHXZSQLSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 854.63, ALogP 5.1, HBA 9, HBD 7, PSA 233.18, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)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](C)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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: PXQJZXFGDRBART-WXRHRKEESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.469 nM (pChEMBL 9.329999923706055)
Descriptors: MW 3351.68
Compound (SMILES): Nc1cc(SCc2c(Cl)cccc2Cl)c2nn[nH]c2n1
InChIKey: DCXFPBLYKWGHPR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 326.21, ALogP 3.53, HBA 5, HBD 2, PSA 80.48, QED 0.72
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)CO)cc21
InChIKey: KHHIHBYHDBUFTC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.49, ALogP 2.95, HBA 5, HBD 3, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(CCCCCC(=O)NO)C4)cc(C)c1O
InChIKey: WATYLGJWXFZTFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 3.4, HBA 7, HBD 4, PSA 118.55, QED 0.25
Compound (SMILES): O=C(Cn1cnc2c(cnn2C2CCS(=O)(=O)C2)c1=O)NCc1ccc2c(c1)OCO2
InChIKey: FJNUBZIKPNZDNG-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 445.46, ALogP 0, HBA 10, HBD 1, PSA 134.41, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)ccc2F)c1
InChIKey: ZKCFRSKEQXMDTB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to wild-type human partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system after 1 hr by quantitative PCR based KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.54, ALogP 6.42, HBA 6, HBD 3, PSA 109.42, QED 0.25
Compound (SMILES): O=C(NO)c1ccc(-n2cnc3ncncc32)cc1
InChIKey: GGIFZSQBRZDCSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorescent-labelled Arg-His-Lys-Lys(Ac) as substrate measured after 2 hrs by fluorescence assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 255.24, ALogP 0.93, HBA 6, HBD 2, PSA 92.93, QED 0.52
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: UITCIGKVGOPGJM-NKEDHYFDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expressed in Sf9 insect cells using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 481.5, ALogP 4.04, HBA 6, HBD 2, PSA 116.47, QED 0.52
Compound (SMILES): Cc1cccc(CNCC2CCN(Cc3cccc(Cl)c3Cl)CC2)c1
InChIKey: DTHZVMDDMCONIB-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.36, ALogP 5.3, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCC(Oc3ccc(F)cc3F)CC2)c(NC(=O)c2cccnn2)c1
InChIKey: MSYQIMZPJYWMIF-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.43, ALogP 3.93, HBA 6, HBD 1, PSA 91.14, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1OC
InChIKey: QROABCURGVOZGA-ZTSYIJMHSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 367.4, ALogP -0.3, HBA 7, HBD 4, PSA 117.48, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: IYDKZHRQPOKJFB-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.51, ALogP 2.27, HBA 6, HBD 2, PSA 104.11, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1
InChIKey: LLMKBTGLZJIAMY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.73, ALogP 6.37, HBA 8, HBD 2, PSA 104.51, QED 0.15
Compound (SMILES): COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C)c(=O)c(O)c2C1=O
InChIKey: GJAOBHJPGJZEDC-HXUWFJFHSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.49, ALogP 3.34, HBA 5, HBD 1, PSA 71.77, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIKey: BHJOOAYUNMSUFJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human His-tagged full length SRC expressed in baculovirus expression system using tyrosine-2 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 599.14, ALogP 6.28, HBA 8, HBD 4, PSA 114.52, QED 0.18
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OCC[C@H]2C1
InChIKey: SAJURXLPLIIFPC-INIZCTEOSA-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 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.96, ALogP 4.73, HBA 5, HBD 1, PSA 74.35, QED 0.43
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3c(NC(=O)c4c(Cl)cccc4Cl)cnn3C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: LCRPWHIZTDOXHX-ICSBZGNSSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 662.6, ALogP 3.62, HBA 8, HBD 3, PSA 145.74, QED 0.28
Compound (SMILES): CC(=O)NCCc1c(Br)[nH]c2ccc(OCCO)cc12
InChIKey: WNRFVCHGXYUFGY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in NIH3T3 cells membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 341.2, ALogP 1.98, HBA 3, HBD 3, PSA 74.35, QED 0.75
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)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=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)NC1(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)CCNCC1)C(C)C)C(C)C
InChIKey: ABATUDUNXSRUCB-LHBUAVLKSA-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 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 2415.79
Compound (SMILES): C[C@@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GLXBRGHIMATFKV-ACEZCWTCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.66, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): Cn1ncc2ccc(-c3ccc4ccn(Cc5cc(F)cc(C(=O)O)c5)c4c3)cc21
InChIKey: KMVURWKKJHWYJJ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.43, ALogP 5.08, HBA 4, HBD 1, PSA 60.05, QED 0.46
Compound (SMILES): COc1c(-c2ccoc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: YOPIJXGDCFXWKX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.44, ALogP 4.75, HBA 5, HBD 2, PSA 105.84, QED 0.45
Compound (SMILES): N#Cc1ccc2nc(-c3cncnc3C(F)F)n(C3CC3)c2c1
InChIKey: MHTMLJDKMPQUEP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 311.3, ALogP 3.64, HBA 5, HBD 0, PSA 67.39, QED 0.74
Compound (SMILES): O=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCC(C(F)(F)F)CC1
InChIKey: GLXTXOGKSLXELJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 397.38, ALogP 2.58, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): COc1ccc(CN2CC=C(c3c[nH]c4ccc(OC(C)C)cc34)CC2)cc1
InChIKey: AAPNNVKAQPYKAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.5, ALogP 5.25, HBA 3, HBD 1, PSA 37.49, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: FGKMLXUZGHRQDN-RJGTYQHLSA-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1586.77
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RLPWMOBHRRCAES-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 450.5, ALogP 3.38, HBA 7, HBD 1, PSA 86.74, QED 0.4
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: RDIWFGMBVKRNRL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.93, ALogP 5.8, HBA 5, HBD 1, PSA 74.59, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: AZWGISRUFVMASK-NVGCLXPQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 524.91, ALogP 5.29, HBA 7, HBD 1, PSA 85.17, QED 0.36
Compound (SMILES): O=C(Nc1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccc(Cl)s1
InChIKey: KAFIZYOCZAZQDZ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 491.38, ALogP 6.47, HBA 5, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCc2cc(OC)c3c(c2)C(COC(=O)/C=C/c2ccc(O)c(OC)c2)C(c2ccc(O)c(OC)c2)O3)ccc1O
InChIKey: OVFZHMPISOASDF-KAVGSWPWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins by Ellman's method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 712.75, ALogP 6.5, HBA 12, HBD 3, PSA 159.44, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)c1cccc2ccccc12
InChIKey: JGQVPAZGBDAPMS-KYJUHHDHSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 73220 nM (pChEMBL 4.130000114440918)
Descriptors: MW 565.67, ALogP 5.22, HBA 5, HBD 3, PSA 113.6, QED 0.2
Compound (SMILES): CN1CCC(CC(=O)Nc2nnc(N3CC[C@@H](Nc4nnc(NC(=O)Cc5ccccc5)s4)C3)s2)CC1
InChIKey: CNSWGIVZVOQWGK-GOSISDBHSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 541.71, ALogP 2.93, HBA 11, HBD 3, PSA 128.27, QED 0.37
Compound (SMILES): CC(C)Cc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1
InChIKey: MHJCAHYSXKUKIJ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of N-terminal His6-tagged PDEdelta (unknown origin) expressed in Escherichia coli BL21(DE3)-condon plus-RIL cells after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.61, ALogP 6.21, HBA 5, HBD 1, PSA 59.81, QED 0.29
Compound (SMILES): CO[C@@H](C)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: BWHRFJBAGWUHEX-DLBZAZTESA-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 521.04, ALogP 3.98, HBA 7, HBD 1, PSA 103.7, QED 0.43
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CC(=O)c2ccccc2)CC1
InChIKey: BHIYWXAOQDVJSZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins and measured after 1 hr by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 408.5, ALogP 3.32, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CC[C@@H]2NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H](Cc3ccccc3)NC2=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)[C@@H](C)O
InChIKey: NGDZEKYWNIWXCO-KOQUPJNSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of TMR-labelled PDI from human GST tagged MDM2 (1 to 139 residues) expressed in Escherichia coli BL21 (DE3) cells preincuabted for 1 hr with TMR-labelled PDI followed by compound addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 2839.27
Compound (SMILES): Cc1c(C(=O)N2CCC(F)(F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RVZFZMLKNBAXOG-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.37, ALogP 1.62, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): Cc1c(C(=O)N2CC(Cc3ccc(C(F)(F)F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PWNKRZARTIAXCB-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.43, ALogP 2.85, HBA 6, HBD 1, PSA 88.29, QED 0.51