lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccccc1CCNCCOc1cc(F)ccc1Cl
InChIKey: UXCFPMQSYGOBHB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1B-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.86, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2cnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: YDEAMNDVDPSHIE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1c[nH]c(=O)c3c1c(cn3C)CN2c1ccccn1
InChIKey: MGVZMPLAPFTVQW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 435.51, ALogP 3.34, HBA 6, HBD 2, PSA 100.09, QED 0.51
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc1
InChIKey: SLQMIYBDKPSYGO-YIXHJXPBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)NCc3ccccc3)cc2)CC1
InChIKey: RQYALAYIYUWXBU-SAIGFBBZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 527.54, ALogP 6.03, HBA 4, HBD 3, PSA 88.69, QED 0.33
Compound (SMILES): O=C([C@@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: ZMUHSHIXPFSFMB-QHCPKHFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.41, ALogP 5.36, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Nc1cccc(-c2ccc3nc(Nc4ccccc4)ncc3c2)c1
InChIKey: SRQQWYDKTMKWSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.38, ALogP 4.62, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1
InChIKey: KRGMJXZAGVADCD-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.42, ALogP 3.55, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): C[C@H](O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc2c(N)ncnc21
InChIKey: TXDYODRUCXOCLZ-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.36, ALogP 2.98, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIKey: ORQXRTACBFCKCS-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 331.8, ALogP 4.59, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1
InChIKey: ARAKKEIYVRDCOB-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 24620 nM (pChEMBL 4.610000133514404)
Descriptors: MW 317.39, ALogP 5.03, HBA 3, HBD 1, PSA 41.82, QED 0.67
Compound (SMILES): O=c1n(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCCCC1
InChIKey: BIFOHTJWLVLXNQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 518.48, ALogP 2.88, HBA 10, HBD 1, PSA 116.54, QED 0.37
Compound (SMILES): O=c1c2ccc(Br)cc2oc2cc(Cn3ccnc3)ccc12
InChIKey: FVXSPFUWZXDUFQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate after 30 mins by HPTLC analysis
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 355.19, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(OC(C)C)c(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)c1
InChIKey: MTYLWTUJDYRYMS-AREMUKBSSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 472.55, ALogP 3.58, HBA 8, HBD 4, PSA 132.19, QED 0.41
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccn1
InChIKey: PHOMZHZOMNGFJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 437.37, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CC(C)c1ccccc1-c1cccc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: GJUOQHLQGOQZDH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 424.52, ALogP 4.91, HBA 4, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)C#CC
InChIKey: IKIIYQAGWPMYCC-HXUWFJFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 435.49, ALogP 4.01, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: WNUQVFZYOLIJDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 538.07, ALogP 3.67, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): CCN(CC)CC.NS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: YGOLLOGCRNGFQR-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 488.45, ALogP 3.97, HBA 6, HBD 2, PSA 128.17, QED 0.44
Compound (SMILES): CN1CCN(c2cc(CN(CCCCN)C3CCCc4cccnc43)ncn2)CC1
InChIKey: XMTBUALKDYUVME-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.58, ALogP 2.24, HBA 7, HBD 1, PSA 74.41, QED 0.67
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1
InChIKey: NCCGYJLNZVCYJX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.72, ALogP 3.27, HBA 4, HBD 1, PSA 65.12, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc(C)c(COc2cccc(C(=O)O)c2)o1
InChIKey: XSCVRDILABREMU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.35, ALogP 3.94, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccn3)n2CCCC(=O)N/N=C/c2ccccc2O)n(C)c1=O
InChIKey: MQMDUXNYJBQCTF-MZJWZYIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.52, ALogP 1.08, HBA 11, HBD 3, PSA 148.43, QED 0.23
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)ccc(Cl)c12
InChIKey: ZWNIJDIUDZMLHT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2CC[C@]1(O)C(=O)O2
InChIKey: VPHUPHUZDVKWDW-JEAKYOOPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.41, ALogP 2.76, HBA 6, HBD 1, PSA 85.97, QED 0.78
Compound (SMILES): O=c1[nH]c2ccc(-c3c(Cl)cccc3Cl)cc2[nH]1
InChIKey: DGLLVIVBOKDIKT-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.13, ALogP 3.83, HBA 1, HBD 2, PSA 48.65, QED 0.7
Compound (SMILES): COC(=O)c1ccc(OCCCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C.[Br-]
InChIKey: OCJSAJKGNVATSX-UHFFFAOYSA-M
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 609.81, ALogP 9.45, HBA 3, HBD 0, PSA 35.53, QED 0.06
Compound (SMILES): O=c1oc2ccc(F)cc2n1Cc1cccc(F)c1
InChIKey: IHLSNUONUXJBSR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 28490 nM (pChEMBL 4.539999961853027)
Descriptors: MW 261.23, ALogP 2.92, HBA 3, HBD 0, PSA 35.14, QED 0.71
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(OC)c(OC)c2)cn1
InChIKey: FAOYGXCXKXZGPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.34, ALogP 2.1, HBA 5, HBD 1, PSA 65.38, QED 0.88
Compound (SMILES): N#CC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC(n2cnc3c(=O)[nH]c(N)nc32)CC1O
InChIKey: PSPFWPYGUQUWSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of full-length wild-type HIV1 reverse transcriptase expressed in Escherichia coli BL21(DE3) pre-incubated for 30 mins before addition of template/primer substrate and measured after 90 mins
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 530.22, ALogP -0.75, HBA 13, HBD 7, PSA 293.43, QED 0.21
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@@H](NC(=O)N(C)C(C)C)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: SQQHYVCKANKYLI-ZRZAMGCNSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.64, ALogP 6.03, HBA 5, HBD 3, PSA 82.18, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OWXCNNFFXOOPBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 584.09, ALogP 4.47, HBA 7, HBD 2, PSA 129.72, QED 0.25
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCC6)n3)nc2)CC1
InChIKey: MGENEBPUTRSHKN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 490.56, ALogP 3.99, HBA 8, HBD 1, PSA 75, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O
InChIKey: YTUFHOKUFOQRDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.4, ALogP 3.32, HBA 5, HBD 2, PSA 82.53, QED 0.72
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QOJVJUDVYZLBFD-WPMUBMLPSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Binding affinity to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells in presence of 150 mM NaCl by isothermal calorimetric titration method
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 893.91, ALogP -3.56, HBA 12, HBD 11, PSA 361.93, QED 0.1
Compound (SMILES): Fc1ccc(F)c(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: HSAQKDFQNHRHLA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.44, ALogP 3.7, HBA 8, HBD 2, PSA 96.78, QED 0.36
Compound (SMILES): Clc1ccc(-c2ccn[nH]2)cc1Cl
InChIKey: QQXLTXZREKUSII-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 213.07, ALogP 3.38, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1Oc1ccc(C2CCNCC2)cc1
InChIKey: MKFWBDSYFWTXNX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 479.65, ALogP 4.84, HBA 6, HBD 3, PSA 72.37, QED 0.3
Compound (SMILES): S=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1n1ccnc1
InChIKey: RKCVLYZVWXOMRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.85, ALogP 4.33, HBA 4, HBD 1, PSA 42.21, QED 0.7
Compound (SMILES): COC(=O)c1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: BCYOPZGXQUMCPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.41, ALogP 3.8, HBA 7, HBD 2, PSA 97.23, QED 0.5
Compound (SMILES): O=c1[nH]c2c(-c3nnc(COc4ccccc4)o3)cccc2c(=O)c2ccccc12
InChIKey: JWKSMFBIQBWNKQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 397.39, ALogP 3.67, HBA 6, HBD 1, PSA 98.08, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CCCC(=O)N/N=C/c2ccccc2O)n(C)c1=O
InChIKey: CDLBIFYLLHJIFS-DHRITJCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.5, ALogP 1.27, HBA 11, HBD 3, PSA 148.68, QED 0.24
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: WHQCEBGRPIFZAW-IQDKPADRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 508, ALogP 6.48, HBA 5, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3ccccn3)CC2)c1C
InChIKey: BRLHGEZCPBFTMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.48, ALogP 2.64, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cccc(Br)c3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: RIBPXVYOQXEGMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.43, ALogP 5.05, HBA 6, HBD 0, PSA 62.99, QED 0.24
Compound (SMILES): Cc1ccc(CCCCCC(=O)N2CCOC2=O)cc1C
InChIKey: PNIIAWXTEDTLKK-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.37, ALogP 3.39, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): COc1cc2c(C(=O)N3CCCCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC.Cl
InChIKey: FACLSAWJJAMAEK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.55, ALogP 4.09, HBA 6, HBD 0, PSA 64.01, QED 0.59
Compound (SMILES): O=C(NCCCCOc1ccc(C(=O)O)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: VGUKZSLXBVJRLW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 412.36, ALogP 4.26, HBA 4, HBD 3, PSA 96.89, QED 0.53
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ncccc2F)CO1
InChIKey: KMVBXMWOGDYHIS-RVBZMBCESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.36, ALogP 1.9, HBA 5, HBD 1, PSA 60.5, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BVICGGDMUMHMNG-CGNFZMFTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured after 25 mins by fluorescence assay
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 2250.72
Compound (SMILES): CCOc1cc(F)ccc1-c1ccnc(Nc2cc(C(N)=O)c(OC)cc2F)n1
InChIKey: QEVPCFCNOLNUJL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 400.39, ALogP 3.67, HBA 6, HBD 2, PSA 99.36, QED 0.63
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc([N+](=O)[O-])cc4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccc([N+](=O)[O-])cc4)cc23)cc1
InChIKey: JHLPHCIPYOBQBG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 812.89, ALogP 7.22, HBA 8, HBD 8, PSA 224.18, QED 0.04
Compound (SMILES): CN(CCO)C(=O)c1ccc(Cc2onc3c2C(=O)CC(C)(C)C3)cc1
InChIKey: AGFUOHPWGNSICN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 356.42, ALogP 2.48, HBA 5, HBD 1, PSA 83.64, QED 0.89
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=[N+]=[N-])c2)n1
InChIKey: GHORRHODUODRLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(CC(=O)Nc2ccc(F)cc2)[C@H]2CCC[C@H]21
InChIKey: WOZHTNUUAAISQC-ZYVVXELTSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 479.55, ALogP 4.35, HBA 4, HBD 2, PSA 89.95, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C3CCC(=O)N(O)C3=O)cc2)cc1
InChIKey: OEAKPCGGFWRJFX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 451.5, ALogP 3.82, HBA 6, HBD 1, PSA 100.98, QED 0.47
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3F)cc2[C@@H]2CCCC2(C)C)c1
InChIKey: ARPZGIHDAGVKKL-LSYYVWMOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 534.64, ALogP 8.48, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): COCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: VFMJSWFJWOEIQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.63, ALogP 3.82, HBA 10, HBD 1, PSA 97.12, QED 0.35
Compound (SMILES): O=S(=O)(Oc1cccc(O)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: VBZLTQFMNFHTCN-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 240.69 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIKey: LYTZFWWLQHCZHE-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 484.48, ALogP 5.11, HBA 5, HBD 2, PSA 89.01, QED 0.37
Compound (SMILES): Clc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1
InChIKey: NDSZUDJYEHKGLF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.79, ALogP 5.2, HBA 5, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: FSOJIOKMUXQEMI-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3nsc4cc(F)ccc34)CC2)n1
InChIKey: BOUQXDHEZQGZAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.55, ALogP 3.17, HBA 7, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): COc1cccc(/N=N/c2cccc(=O)c(O)c2)c1
InChIKey: BJXLYSYFWNRFFR-FOCLMDBBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.26, ALogP 3.18, HBA 5, HBD 1, PSA 71.25, QED 0.86
Compound (SMILES): Cn1nc(C(F)(F)F)cc1C1NCCOC1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: QYJWFGJRWVGCOV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 526.47, ALogP 2.44, HBA 10, HBD 2, PSA 120.26, QED 0.47
Compound (SMILES): COc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1
InChIKey: FREMRWFKUNEZAU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by Ac-Leu-GlyLys(Ac)-AMC substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.41, ALogP 3.61, HBA 5, HBD 4, PSA 116.34, QED 0.3
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3Br)[C@@H]1CC2
InChIKey: FPINEFQCAFQWQM-PEWUYPRLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 681.69, ALogP 7.2, HBA 4, HBD 3, PSA 112.57, QED 0.22
Compound (SMILES): N#Cc1ccc(/N=N/c2cccc(=O)c(O)c2)cc1C(F)(F)F
InChIKey: RDUDSVXOTTVYOZ-QZQOTICOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 319.24, ALogP 4.06, HBA 5, HBD 1, PSA 85.81, QED 0.85
Compound (SMILES): C[C@H](O)[C@@H](CCc1ccccc1C(F)(F)F)n1cnc2c(N)ncnc21
InChIKey: RWEKTFQXVFADMT-GXFFZTMASA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 365.36, ALogP 2.98, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1nc2ccccc2s1
InChIKey: FOZUSBHYTRVVMA-FMIVXFBMSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 280.33, ALogP 4.5, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(CO)c4ccncc34)nn2C2CCOCC2)C1
InChIKey: UHNWSNQEYDVJCQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.49, ALogP 2.85, HBA 6, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): CN(CC(=O)NCc1cnc2scc(-c3ccc(Br)cc3)n12)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIKey: NSUILAVKIIBAPO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in kynurenine production using L-tryptophan incubated for 60 mins by Ehrlich's reagent based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 542.42, ALogP 4.05, HBA 7, HBD 1, PSA 109.85, QED 0.27
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4cccnc4)nn23)c1
InChIKey: GVBODOQUBOMKJY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.44, ALogP 2.28, HBA 7, HBD 1, PSA 98.48, QED 0.54
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: KVDGLEHCVWVBQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 546.67, ALogP 5.72, HBA 6, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: SJCMJHKSHLTRCE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 539.57, ALogP 1.8, HBA 11, HBD 0, PSA 124.8, QED 0.44
Compound (SMILES): CCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
InChIKey: ZIHXGTPYCJAFNA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 523.52, ALogP 4.71, HBA 7, HBD 2, PSA 115.21, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: AKTJBMGTINZFJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 504.51, ALogP 5.91, HBA 3, HBD 1, PSA 65.54, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3ccc(Br)nn3)c(=O)oc2c1
InChIKey: SVWNWGPITDFYIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.14, ALogP 3.02, HBA 5, HBD 0, PSA 65.22, QED 0.67
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(C)n4)s3)nc3ccccc31)C2
InChIKey: SJYAVQZFEBVYGJ-TULSRQJMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 498.61, ALogP 4.86, HBA 7, HBD 1, PSA 93.01, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)C1CCCCC1
InChIKey: XDHWREFYIZOJQV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 347.42, ALogP 3.85, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIKey: YXKWRQLPBHVBRP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat cerebellar membranes MAGL-like activity preincubated for 30 mins followed by 2-AG substrate addition after 90 mins by HPLC analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 297.31, ALogP 4.01, HBA 2, HBD 0, PSA 37.38, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: IVZNWJUHDBLKKT-IRYADYCUSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 563.66, ALogP 5.95, HBA 8, HBD 4, PSA 135.52, QED 0.17
Compound (SMILES): N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ccccc2c1
InChIKey: QENPVUGBQJDCQM-HKOYGPOVSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Antagonist activity at recombinant full length EPAC2 (unknown origin) assessed as inhibition of cAMP-mediated Rap1b-BODIPY GDP nucleotide exchange activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.22, ALogP 5.32, HBA 4, HBD 1, PSA 65.25, QED 0.39
Compound (SMILES): COc1c(C(=O)Cc2cccc(F)c2)ccc2c1C=CC(C)(C)O2
InChIKey: RJZBQWUGKKHVDY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.37, ALogP 4.44, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIKey: PEEWKHRIJDGILX-SWLSCSKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 428.88, ALogP 4.33, HBA 8, HBD 1, PSA 106.27, QED 0.62
Compound (SMILES): O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: DBRBUGRDYUIYAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by addition of substrate measured after 5 mins
Measurement: IC50 = 208.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.62, ALogP 5.98, HBA 5, HBD 4, PSA 102.93, QED 0.19
Compound (SMILES): O=C(Nc1cnccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: RHAAQOBAUCJGMD-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 512.96, ALogP 3.98, HBA 6, HBD 2, PSA 117.18, QED 0.4
Compound (SMILES): CC(Cc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1)C(=O)O
InChIKey: JUXBAYSDQABUFL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.83, ALogP 6.27, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)o4)ccc3OCC)nc12
InChIKey: QUKABWAMCFBWDF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 451.48, ALogP 2.98, HBA 8, HBD 3, PSA 135.27, QED 0.28
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc3ccccc3c2)SC1=S
InChIKey: IVRBGZJDVLBNRM-GXDHUFHOSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.43, ALogP 3.52, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F
InChIKey: WYYRAJGTUGUYGY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 479, ALogP 4.91, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): C#Cc1ccc2[nH]c(C)c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c2c1
InChIKey: BSFUPONMMJGPSV-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.5, ALogP 3.98, HBA 5, HBD 2, PSA 89.01, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2cccc(Cl)c2)C(=O)C3)c1
InChIKey: ANYIWHFTTOMQKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.02094 nM (pChEMBL 10.680000305175781)
Descriptors: MW 418.88, ALogP 4.63, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C2
InChIKey: MOFMPCSTQOOMEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.39, ALogP 3.71, HBA 4, HBD 1, PSA 38.82, QED 0.78
Compound (SMILES): CC(C)(O)CNC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XUCORPNQMQOUMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCC3CCCCC3)c(OCc3oc4cc(OCC5CCCCC5)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: VVHXCDQZYUFSKD-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 742.84, ALogP 8.52, HBA 12, HBD 1, PSA 170.17, QED 0.09