lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1cccc(CNC(=O)Nc2nnc(-c3ccco3)o2)c1
InChIKey: COAUEHYQQBGZLC-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to KEAP1 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 358.31, ALogP 2.11, HBA 7, HBD 3, PSA 139.72, QED 0.58
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1ccccc1
InChIKey: UQZMCAINQBUFGZ-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of ED-tagged Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.77, ALogP 3.75, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CC(CC(=O)Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)CC(C)(C)C
InChIKey: NXEYDPQQDCMGQL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 493.65, ALogP 4.89, HBA 5, HBD 5, PSA 114.45, QED 0.24
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(CC)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: ZKUSGSVCPXHYBC-CWIWUMKCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 792.93, ALogP 5.96, HBA 11, HBD 1, PSA 163.84, QED 0.1
Compound (SMILES): O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Br)cc1
InChIKey: ROFWDVWYVQTGCE-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.16, ALogP 3.89, HBA 4, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1cc(NN)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIKey: WCYHXAJXBHTXBM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 19350 nM (pChEMBL 4.710000038146973)
Descriptors: MW 355.25, ALogP 3.32, HBA 7, HBD 2, PSA 81.13, QED 0.42
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: PINWKOWMUAOTOO-YPKYBTACSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 666.74, ALogP 4.35, HBA 8, HBD 5, PSA 171.22, QED 0.13
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RHENCXINROGYMC-YVKVUSPHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 697.01, ALogP 8.38, HBA 5, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CCCC5)CC4)nc3n2)cc1Cl
InChIKey: MZRAVPDTFANGIV-UHFFFAOYSA-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 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 577.15, ALogP 3.78, HBA 9, HBD 0, PSA 92.51, QED 0.34
Compound (SMILES): C#Cc1cc(Cl)c2cc(C(=O)NC(C)c3ccc(S(=O)(=O)CC(=O)O)cc3)n(C)c2c1
InChIKey: OIQXXNRFGRNHSS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.92, ALogP 3.16, HBA 5, HBD 2, PSA 105.47, QED 0.55
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: DWZXJQADSBVICK-SAEQUOHHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 809.23, ALogP 11.5, HBA 5, HBD 3, PSA 121.8, QED 0.07
Compound (SMILES): COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)c3)cc2-c2ccncc2)c1
InChIKey: NCIAIIVXYRPTDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate measured after 40 mins in presence of [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 564.86, ALogP 8.21, HBA 5, HBD 2, PSA 81.07, QED 0.22
Compound (SMILES): NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(O)c(O)c3)CC1)CO2
InChIKey: GGCZKEAJHXYUPE-UHFFFAOYSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Mus musculus
UniProt: P21845
Assay: Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mins by spectrometry
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 354.41, ALogP 2.12, HBA 5, HBD 3, PSA 96.02, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: CCXCDDWASROAJA-QYYRPYCUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.17, ALogP -0.65, HBA 13, HBD 6, PSA 258.9, QED 0.24
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1ccccc1
InChIKey: UWHTVLHEHDHPPG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.63, ALogP 3.95, HBA 7, HBD 1, PSA 56.76, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: JZKQBPWOWAPASE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 441.92, ALogP 4.68, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CN(C)c1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UUFSKZQZJPVOEO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.42, ALogP 2.6, HBA 4, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): CCCCCc1ncc2c(N)nc3ccccc3n12
InChIKey: CPWGWIZEVYBOOK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 254.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.21, QED 0.73
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O
InChIKey: ICCFQVTVIHDEED-VJONPMNFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1709.03
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ZVGBFQLNTIYXTG-PFHZVHHKSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1760.01
Compound (SMILES): O=C(Nc1ccccc1O)c1coc2ccccc2c1=O
InChIKey: JKJGNVOPSHCJNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): CCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN(C)C
InChIKey: YBSWEMUPORGKPO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 481.73, ALogP 5.86, HBA 6, HBD 1, PSA 53.52, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cn1
InChIKey: IEECIFYAWWOGEO-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 374.19, ALogP 2.52, HBA 6, HBD 0, PSA 73.56, QED 0.66
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O)c1nnc(C)n1-2
InChIKey: ITOTWAQMJPBHEG-NRFANRHFSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 653.18, ALogP 2.34, HBA 11, HBD 3, PSA 174.1, QED 0.17
Compound (SMILES): CC(C)(O)[C@]1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
InChIKey: MJJHITLSWWXZFV-QHCPKHFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biological Assay: Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts of the reaction product, ADP. The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over the course of a 90 min incubation, which resulted in 10-12% conversion of the starting ATP to ADP. Final IRAK4 assay conditions were 1.25 nM IRAK4; 125 uM ATP; 10 uM MgCl2; 125 uM peptide in reaction buffer (25 mM HEPES (pH7.4); 2 mM Dithiothreitol; 0.015% Brij-35; and 0.5% dimethyl sulfoxide. The IRAK1 activity was optimized similarly, yielding final assay conditions of 3 mM IRAK1; 62.5 uM ATP; 5 uM MgCl2, and 62.5 uM IRAK1 peptide in reaction buffer for 60 min.Assays of compounds for kinase inhibition were performed using inhibitors serially-diluted in dimethyl sulfoxide, which was accomplished with a LabCyte Echo 555 liquid dispenser. 384 well assay plates spotted with compound received 4 ul of a 2× substrate (ATP+peptide) mix in reaction buffer, followed by 4 ul of 2× enzyme diluted in reaction buffer. Reactions were halted at 60 (IRAK1) or 90 (IRAK4) min by addition of 6 ul of detection buffer, containing EDTA (40 nM final concentration), 0.95 ug of the ADP-binding antibody ADP2, ADP tracer (3 nM final concentration), and 25 uM HEPES. Following a 1 hr incubation, fluorescence polarization of the ADP2-antibody TRACER complex was read on a Tecan M1000 plate reader using a 635/20 excitation filter in combination with a 670/20 emission filter.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.5, ALogP 2.28, HBA 8, HBD 2, PSA 101.22, QED 0.65
Compound (SMILES): COCc1nnc(N2CC3(CCc4cc(F)ccc4O3)C2)n1-c1ccc(OC)nc1
InChIKey: OYSAICPGWHSWLE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as decrease in calcium flux measured after 10 mins in presence of vasopressin by Fluo-4 dye based microplate reader based assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.44, ALogP 2.54, HBA 8, HBD 0, PSA 74.53, 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(N)=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](CCCNC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)[C@H](C)O)C(C)C)[C@@H](C)O
InChIKey: UHONXIAUYDKRTE-YVZOBRFNSA-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 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1862.17
Compound (SMILES): CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3cn[nH]c3)nc21
InChIKey: KSSSAXASWYMYSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 373.4, ALogP 3.9, HBA 6, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): O=c1ccsn1CCc1ccccc1
InChIKey: HSFILUIYMMOOFQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 758.6 nM (pChEMBL 6.119999885559082)
Descriptors: MW 205.28, ALogP 2.15, HBA 3, HBD 0, PSA 22, QED 0.75
Compound (SMILES): CN(C)c1cccc(-c2cnc(N)c(-c3ccc(O)cc3)c2)c1
InChIKey: MPNJYRVFEORUGN-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 = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.38, ALogP 3.77, HBA 4, HBD 2, PSA 62.38, QED 0.77
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1
InChIKey: AWJAAKKEYXUCFY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.52, ALogP 3.36, HBA 8, HBD 1, PSA 94.98, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: YVZCVARIDAMNNV-QYDYLWNGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 537.75, ALogP 4.79, HBA 4, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): Cc1c(N2CCN(Cc3ccccc3F)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: GSZLBVYBWQSUQM-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 613.63, ALogP 4.69, HBA 7, HBD 1, PSA 76.5, QED 0.29
Compound (SMILES): COc1cc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)ccc1O
InChIKey: BFPMTSFRNBFNLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.48, ALogP 4.03, HBA 4, HBD 3, PSA 91.42, QED 0.45
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cccc(C)c21
InChIKey: CIIBPPMDDAZVOP-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.44, ALogP 4.65, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3F)c3ccccc32)cc1
InChIKey: DAIPZCMBLQLCTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.35, ALogP 4.84, HBA 3, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc(NC2CCCC2)c2ccncc2n1
InChIKey: UFYSVZDHPHLSEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.33, ALogP 3.79, HBA 5, HBD 2, PSA 79.38, QED 0.75
Compound (SMILES): COc1ccc(-c2c(Cn3cnnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: WICNPEGREIWLAZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.51, ALogP 4.07, HBA 8, HBD 1, PSA 102.99, QED 0.39
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(Cc5ccccc5)CC4)cc3)C2)cc1OC
InChIKey: IXJVMRAZMGPUJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.64, ALogP 5.86, HBA 5, HBD 0, PSA 54.37, QED 0.41
Compound (SMILES): Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2Cc1nc2cc(S(N)(=O)=O)ccc2o1
InChIKey: JGJGOPVVWHZYTI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.57, ALogP 2.61, HBA 9, HBD 1, PSA 130.19, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: OPSJMWWCKWAYSF-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 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 622.72, ALogP 6.08, HBA 8, HBD 2, PSA 119.09, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(/C=C/C(=O)NO)c1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: WAKGJPYDEKJAKC-PAUPOJMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 511.43
Compound (SMILES): O=C(NCCCCCNc1ncnc2[nH]ccc12)Nc1ccccc1
InChIKey: HQEFSQBPHGCPJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.42, ALogP 3.36, HBA 4, HBD 4, PSA 94.73, QED 0.47
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CO)ccc23)n1
InChIKey: DKAJTYQJOCWKAM-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 375.44, ALogP 3.39, HBA 4, HBD 2, PSA 64.07, QED 0.62
Compound (SMILES): O=c1oc2cc(OP(=O)(O)O)ccc2c2c1CCCC2
InChIKey: GIIDGDLHNDDUGS-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of sulfatase (unknown origin)
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 296.22, ALogP 2.14, HBA 4, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): Cc1c(Cl)cc(C(C)Nc2ncnc3[nH]cnc23)c(-c2cccc(F)c2)c1C#N
InChIKey: IEXWGFFVZUJNEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 406.85, ALogP 5.17, HBA 5, HBD 2, PSA 90.28, QED 0.49
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)c1
InChIKey: IHQWVSWBLFWHGH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 535.33, ALogP 5.56, HBA 6, HBD 1, PSA 94.59, QED 0.44
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cc1
InChIKey: PKFPTJPWPAIQQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 337.79, ALogP 4.94, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1ccc(O)c(-c2cnc[nH]2)c1
InChIKey: QCQWMLZTPVTBGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 174.2, ALogP 2.09, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCCC3O
InChIKey: RIBXKRUWZKWPEO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.57, ALogP 4.13, HBA 5, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccc(F)cc4)cc3)c12
InChIKey: XZMHYXOKFRVXBS-SFHVURJKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 519.55, ALogP 4.49, HBA 6, HBD 2, PSA 97.79, QED 0.37
Compound (SMILES): NCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)cc1
InChIKey: VYWACYQGNDEUMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.49, ALogP 1.59, HBA 6, HBD 2, PSA 118.53, QED 0.75
Compound (SMILES): Cc1cn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIKey: IKWVWDULRUDRJC-HCGLCNNCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 490.61, ALogP 5.97, HBA 5, HBD 3, PSA 93.17, QED 0.28
Compound (SMILES): COc1cc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2OC)cc(OC)c1
InChIKey: JMAFUWRRHTVSNV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.51, ALogP 3.24, HBA 9, HBD 2, PSA 122.75, QED 0.42
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1ccc(N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: YQXSUGDQHZEAKD-DCDCITSCSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 598.54, ALogP 4.81, HBA 6, HBD 4, PSA 122.46, QED 0.25
Compound (SMILES): O=C(c1ccc(O)cc1O)[C@@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@@H]1C(=O)c1ccc(O)cc1
InChIKey: IBYGLVXYEWGFAW-KWWFCQITSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of recombinant human cathepsin V using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 528.51, ALogP 4.1, HBA 9, HBD 7, PSA 175.75, QED 0.15
Compound (SMILES): CNCC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1
InChIKey: XCKLKDNLLOOUEB-YCRPNKLZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 430.53, ALogP 1.52, HBA 7, HBD 2, PSA 110.28, QED 0.69
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: ZSPMDRAJCVCASM-STFFIMJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.56, ALogP 5.83, HBA 5, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CNC(=S)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: KOTBLJFSPQDYRP-ILWGZMRPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorescence based assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 358.6, ALogP 4.91, HBA 1, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): CC1(C)CC[C@]2(C(=O)NCCCCCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AFZZFHPGAKLSDI-ZGCAKAMSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 669.94, ALogP 8.33, HBA 5, HBD 3, PSA 130, QED 0.11
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)NC(C)(C4CC4)C3=O)ccc2Br)C[C@H]1C
InChIKey: KWKAHJNKXUKKKE-AZWPRIFCSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 527.44, ALogP 2.38, HBA 5, HBD 2, PSA 115.89, QED 0.55
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCP(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IYHDGYOJXJQQRF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.39, ALogP 0.02, HBA 10, HBD 7, PSA 251, QED 0.18
Compound (SMILES): Cn1ccc2c3c(-c4ccco4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
InChIKey: IBPLBIMREGLWNO-XKLVTHTNSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 370.37, ALogP 0.79, HBA 9, HBD 3, PSA 118.7, QED 0.49
Compound (SMILES): [N-]=[N+]=Nc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIKey: CDQOWLMBRHNYQM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.48, ALogP 5.22, HBA 7, HBD 0, PSA 101.59, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(Cc5ccccc5)CC4)cc3)ncc2F)c1
InChIKey: CXFCEYWZCKRCDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 643.81, ALogP 6.44, HBA 9, HBD 3, PSA 94.65, QED 0.09
Compound (SMILES): CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccccc3Cl)CC1)C2=O
InChIKey: YNDJJNHPVFHAAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 99600 nM (pChEMBL 4)
Descriptors: MW 428.96, ALogP 3.93, HBA 5, HBD 0, PSA 48.79, QED 0.65
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3cncnc3)CC2)CC1
InChIKey: CNVXBLDKLOAUOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulatory activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as as increase in acteylcholine-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol/acetylcholine by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.5, ALogP 3.12, HBA 6, HBD 0, PSA 54.38, QED 0.83
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C(=O)N[C@@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(C)C
InChIKey: NVBSMUHWKMZYGQ-VADJXAQPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin)
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 898.91, ALogP -1.59, HBA 13, HBD 10, PSA 335.39, QED 0.07
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3ccc(CS(C)(=O)=O)nc3)cc12
InChIKey: NOIZUISCJNBDFJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.57, ALogP 3.79, HBA 6, HBD 2, PSA 115.04, QED 0.52
Compound (SMILES): [O-][S+](Cc1cscn1)C(c1ccccc1)c1ccccc1
InChIKey: KLHJHVBLTMXYLM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 313.45, ALogP 4.18, HBA 3, HBD 0, PSA 35.95, QED 0.66
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCO
InChIKey: JPFQDLXHWUKNIH-FPYGCLRLSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.24, ALogP 0.02, HBA 7, HBD 4, PSA 156.72, QED 0.2
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CC2(C1)CC(F)(F)C2
InChIKey: OIALPWCJCSMRGK-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 361.31, ALogP 0.47, HBA 7, HBD 1, PSA 101.18, QED 0.72
Compound (SMILES): CC(C)n1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: SSELLBLPDJCFKP-LJQANCHMSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.55, ALogP 4.01, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: CXBMPJDWYJDQDM-SDHOMARFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 730.52, ALogP 4.61, HBA 6, HBD 4, PSA 146.36, QED 0.14
Compound (SMILES): C#CCSc1nc(Sc2nnc(N)s2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: WJSSCBOCLYZOAS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 820.78 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.58, ALogP 3.35, HBA 12, HBD 1, PSA 129.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: FTRRUFDJLIEMLS-DPZBCOQUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.69, ALogP 3.64, HBA 4, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=S(=O)(NCCNCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12
InChIKey: ACOBTYQKZVWDDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.52, ALogP 3.36, HBA 5, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
InChIKey: GVVCESGMKYLPQX-SAYCYBPYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar SP from human NK1 receptor expressed in CHO cells membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 699.55, ALogP 6.86, HBA 6, HBD 1, PSA 77.48, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC(CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: DVJCXLDXLCFKHN-DHVKBJKPSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Binding affinity to recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells preincubated for 1 hr followed by probing with HRP-conjugated 6X-His tag antibody for 0.5 hrs by SPOT peptide microarray analysis
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1965.29
Compound (SMILES): O=C(CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1cc2ccccc2oc1=O
InChIKey: KNPKTHDFCNPVPV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli JMtacA/JMtacB DNA gyrase subunit A2B2 S83W mutant using relaxed pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 658.73, ALogP 5.69, HBA 8, HBD 2, PSA 142.16, QED 0.14
Compound (SMILES): Cc1[nH]c2c(N3CCC(F)(F)CC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: FJQACQLNZNIERA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 471.51, ALogP 5.45, HBA 5, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)(F)C(N)=O)cc21
InChIKey: NKSRWBRCZNWHOT-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 478.5, ALogP 3.19, HBA 5, HBD 3, PSA 110.24, QED 0.36
Compound (SMILES): CC1CN(c2ccnc3ccc(Cl)cc23)CCC1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: FOSTYKKTKUKLAY-UHFFFAOYSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 478.91, ALogP 4, HBA 6, HBD 0, PSA 67.15, QED 0.56
Compound (SMILES): CCc1ccc2nc(N3CCC(N[C@H]4CCCC[C@@H]4O)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: UPIGINOFGWONOH-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 435.57, ALogP 4.02, HBA 7, HBD 2, PSA 87.31, QED 0.63
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2cc3cnccc3s2)n1
InChIKey: ZPERNEQHFJSVSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.5, ALogP 5.81, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2ccc(-n3c4nc(=O)[nH]c(=O)c-4cc4ccc(C#N)cc43)cc2)c1
InChIKey: CZTLJXFEFYRTHE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.46, ALogP 3.42, HBA 8, HBD 1, PSA 127.07, QED 0.3
Compound (SMILES): N[C@@]1(C(=O)O)CN(Cc2ccccc2)C[C@@H]1CCCB(O)O
InChIKey: RFGFRNXITMSLTI-ZFWWWQNUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.17
Compound (SMILES): CC(C)NC(=O)N1CCc2c(c(COc3cc(F)cc(F)c3)nn2C)C1
InChIKey: PCNFAMHLBRQKPJ-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R155
Assay: Inhibition of mouse PDS stably expressed in FRT cells coexpressing EYFP-H148Q/I152L/F46L assessed as reduction in I-/Cl- exchange incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 2.75, HBA 4, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(F)(F)c3ccc(F)cc3F)CC2)c1=O
InChIKey: FSPQJQSZCZJPBZ-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.48, ALogP 4.8, HBA 5, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(N)nc32)C1
InChIKey: KORRUNGKDWGDNJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.55, ALogP 3.75, HBA 8, HBD 2, PSA 112.29, QED 0.46