lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C)cc1Oc1ccc(C(=N)N)cc1
InChIKey: YQPXNZRQANQEJD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.47, ALogP 3.61, HBA 4, HBD 3, PSA 105.27, QED 0.49
Compound (SMILES): CC(O)(C#Cc1cccc(-c2c[nH]c3cnc(N)nc23)c1)C(=O)N1CCCC1
InChIKey: VBMPPDXUPTXTHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 1.93, HBA 5, HBD 3, PSA 108.13, QED 0.59
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cncnc3N)c(O)c(F)c2Br)C1=O
InChIKey: OBEGSNQHRINCIE-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.27, ALogP 2.91, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCc2ccccc2)nn1
InChIKey: FXZXGCSIPRGRIG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 543.99, ALogP 5.7, HBA 8, HBD 2, PSA 106.85, QED 0.22
Compound (SMILES): O=C(CN1C(=O)COC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: QAOWRPTUXWPJAT-UHFFFAOYSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 401.83, ALogP 1.04, HBA 6, HBD 1, PSA 113.09, QED 0.79
Compound (SMILES): C(=N/OCc1ccc(Oc2ccccc2)cc1)\c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: DLFKZTMLENBWIB-NDZAJKAJSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR transfected in human HepG2 cells cotransfected with CYP3A4 incubated for 23 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.51, ALogP 7.09, HBA 6, HBD 0, PSA 61.26, QED 0.19
Compound (SMILES): CCC(=O)N1CCC(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)cn3)cc2)CC1
InChIKey: PTFOMCGWFFJGPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human GST-tagged JAK3 using FITC-KGGEEEEYFELVKK as substrate by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 534.66, ALogP 5.71, HBA 6, HBD 3, PSA 113.24, QED 0.25
Compound (SMILES): Cc1cc(O)c(O)c(Oc2cc(C)c(C(=O)O)c(O)c2)c1
InChIKey: BGSIXQHNQUBHAX-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CPU0
Assay: Competitive inhibition of recombinant mouse His-tagged Glyoxalase-1 using GSH and MGO as substrate by spectrophotometric method
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 290.27, ALogP 2.91, HBA 5, HBD 4, PSA 107.22, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1O.O=CO
InChIKey: XQCPHJQKEMSXFO-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human FLAG-tagged KLK5 expressed in baculovirus infected sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured every 30 secs intervals for 5 mins by Rhodamine110 dye-based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.29, ALogP 2.08, HBA 4, HBD 4, PSA 108.43, QED 0.51
Compound (SMILES): CN1C[C@@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@@H](c2ccccc2)C1
InChIKey: JRIBEBYKWORBGC-CABCVRRESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 2.16, HBA 5, HBD 2, PSA 65.95, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1
InChIKey: CYCPTMIWTDLUAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 166.58 nM (pChEMBL 6.78000020980835)
Descriptors: MW 335.41, ALogP 1.46, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O)c2-c2ccc(OC)cc2)n1
InChIKey: JVLMKJFTVYMJIA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.59, ALogP 5.98, HBA 9, HBD 2, PSA 115.54, QED 0.25
Compound (SMILES): COc1ccccc1OS(=O)(=O)/C=C/c1ccccc1Cl
InChIKey: YKRHKYFHYBFHEH-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 324.79, ALogP 3.73, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cc(C(F)(F)F)on1
InChIKey: LJNBSUXRKIUINI-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 474.4, ALogP 3.23, HBA 9, HBD 2, PSA 130.32, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: AVKAITMKSOAVIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.57, ALogP 2.55, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NKOPZNQQYGERRX-YSOOKEBKSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1951.33
Compound (SMILES): Cc1cc(C)n2nc(NC(=O)CCC3CCCC3)c(-c3ccc(F)c(C)c3)c2n1
InChIKey: TXBDGPGUAURVFE-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.49, ALogP 5.37, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): Nc1ncc(N2CCN(c3cccc(-c4ncccn4)c3)CC2)c(N)n1
InChIKey: WXVIHVXEWVXCGE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.41, ALogP 1.42, HBA 8, HBD 2, PSA 110.08, QED 0.73
Compound (SMILES): Cl.c1ccc(OCc2cc(OC[C@H]3CCCN3)no2)cc1
InChIKey: IPNGOPWQJVNQKV-UTONKHPSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 274.32, ALogP 2.38, HBA 5, HBD 1, PSA 56.52, QED 0.88
Compound (SMILES): COCC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: HFAWHWVHZJPDOZ-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 521.65, ALogP 2.8, HBA 9, HBD 2, PSA 108.5, QED 0.38
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCCCN2CCC(Cc3ccccc3)CC2)cc1O
InChIKey: BBUCEMAETJBJMY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 493.73, ALogP 7.83, HBA 4, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2[nH]c(C(=O)NC(C)(C)C(F)(F)F)cc12
InChIKey: YKZFVPFHQGEAIZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 573.59, ALogP 6.38, HBA 5, HBD 3, PSA 96.35, QED 0.23
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
InChIKey: VKQPVZHQHUZUHN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 471.57, ALogP 6.21, HBA 2, HBD 2, PSA 48.13, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)NS2(=O)=O
InChIKey: UPJGYJRRHLQFMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8914 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.24, ALogP 0.08, HBA 4, HBD 2, PSA 92.34, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIKey: GQCQINFBHHBADJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl
InChIKey: BSAYHBZFNXDOIJ-QFIPXVFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccccc2)c(C)n1-c1ccccc1C(=O)O
InChIKey: PSGMIEKZHBRDKK-LPYMAVHISA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 361.4, ALogP 3.56, HBA 4, HBD 2, PSA 83.69, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MPGPHLDGZDGKJI-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.37, ALogP 1.14, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(-c6cc(=O)c7cc(C)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: XPOAQLLMLVZEMA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 891.97, ALogP 9.01, HBA 14, HBD 0, PSA 163.58, QED 0.05
Compound (SMILES): N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIKey: DKKDSRACISNOLY-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 368.32, ALogP 3.54, HBA 6, HBD 0, PSA 71.8, QED 0.55
Compound (SMILES): CCc1cccc(N2CCN(C[C@H](F)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OTSVAHKQZLNXPN-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.99, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.52
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2ccc(F)c(F)c2)ccc1C(=O)O
InChIKey: HAVXXVSUMXEJHH-BHGWPJFGSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.38, ALogP 3.83, HBA 4, HBD 2, PSA 83.69, QED 0.51
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: QVBCXLOKKRUGTE-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.51, ALogP 2.91, HBA 5, HBD 4, PSA 118.97, QED 0.2
Compound (SMILES): Oc1ccc(-c2ccc(CNCCc3c[nH]c4cc(F)ccc34)o2)cc1
InChIKey: MZAZKADMJHOUAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 350.39, ALogP 4.6, HBA 3, HBD 3, PSA 61.19, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC(n2nc(Br)c3c(N)ncnc32)CC1
InChIKey: KDFSKSQPMPGZDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.21, ALogP 1.52, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GEPVPKJFUUTZIK-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 801.99, ALogP 1.74, HBA 7, HBD 11, PSA 264.32, QED 0.04
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: HZEXQZAJGRFGLQ-PFQQOQBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 474.51, ALogP 4.73, HBA 7, HBD 2, PSA 117.97, QED 0.2
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(C)c(F)c4)s3)nc2c1
InChIKey: JFCYWHYNRRJMQL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2734.3 nM (pChEMBL 5.559999942779541)
Descriptors: MW 456.53, ALogP 4.24, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): O=C(NC1CC1)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: CDAYPMLBUVSGOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 360.42, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)NCCSc1nonc1/C(=N/O)N[C@H]1Cc2ccc(F)cc21
InChIKey: IWTLWDCOKRYTFP-LBPRGKRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.39, ALogP 1.46, HBA 7, HBD 3, PSA 112.64, QED 0.18
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2ccc3ccccc3c2)c2ccc(Cl)cc12
InChIKey: KCCZTAHJFROOTO-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of 6xHis-tagged human DNA polymerase eta (1 to 437 residues) expressed in Escherichia coli BL21 DE3 assessed as displacement of reporter strand using 5'-TTT TTT TTG C-TAMRA-3' reporter/5'-TCA CCC TCG TAC GAC TCT T-3' primer/5'-BHQ2-GCA AAA AAA AAA GAG TCG TAC GAG GGT GA-3' template of 1:1.5:1.5 as DNA substrate preincubated for 5 to 10 mins followed by substrate addition measured immediately in presence of dTTP/MgCl2 by fluorescence based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.91, ALogP 4.05, HBA 5, HBD 2, PSA 80.2, QED 0.27
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: YYJBEXMRTQXCSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 583.63, ALogP 5.25, HBA 9, HBD 0, PSA 137.53, QED 0.14
Compound (SMILES): CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
InChIKey: IJSTYVUOTHDSEX-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 478.47, ALogP 4.94, HBA 5, HBD 2, PSA 100.15, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)(C)C)C(C)C
InChIKey: XUXDYVSFBBLZRF-RAHVYWEWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2420.9
Compound (SMILES): CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1
InChIKey: STNKZTCHHSIAGZ-HSZRJFAPSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.52, ALogP 3.78, HBA 5, HBD 4, PSA 113.01, QED 0.41
Compound (SMILES): CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1
InChIKey: ROBJKLPZIPNAMV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) by biotinylated NAD+-based luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 298.32, ALogP 3.06, HBA 3, HBD 2, PSA 68.26, QED 0.78
Compound (SMILES): N#CN1C[C@H]2OCCN(c3ccc(-c4ccccc4)nn3)[C@H]2C1
InChIKey: YPCMJMDRFRSYQR-JKSUJKDBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 307.36, ALogP 1.51, HBA 6, HBD 0, PSA 65.28, QED 0.78
Compound (SMILES): O=C(Nc1cccc(CO)c1)c1c[nH]c2ccc(Cl)cc12
InChIKey: PYBUAWVKLWPFAQ-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Sc2ccccc2)cc1Cl
InChIKey: AYIOGQLVIDBCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 428.92, ALogP 2.73, HBA 5, HBD 3, PSA 126.56, QED 0.55
Compound (SMILES): Cn1cc(C(=O)CCSC(=S)NCc2cccnc2)c2cccnc21
InChIKey: BPJAPWGRYGHOCQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 370.5, ALogP 3.35, HBA 6, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: TXJVLFWEUKZASN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.43, ALogP 3.27, HBA 7, HBD 1, PSA 94.82, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2c1CSC2
InChIKey: RZIQKBUXYPJWFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase using (DIG)-dUTP and biotin-labeled dNTPs as substrate after 1 hr by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 550.71, ALogP 4.23, HBA 9, HBD 2, PSA 134.23, QED 0.44
Compound (SMILES): Cn1cccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4)n3C)n2C)n1C
InChIKey: QRXWBYLQXGFCRY-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 in human HepG2 cells assessed as increase in LDL uptake after 24 hrs by fluorescence assay
Measurement: EC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.52, ALogP 5.71, HBA 4, HBD 0, PSA 19.72, QED 0.37
Compound (SMILES): O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIKey: WGIBPDIKGXNPIG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 464.54, ALogP 4.52, HBA 7, HBD 1, PSA 75.19, QED 0.48
Compound (SMILES): C=Cc1cc2c(cc1C(=O)O)CCc1c-2ccc(O)c1C
InChIKey: DAAXLQBGLWWRIG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 280.32, ALogP 3.81, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): N#CN1CCC(CC(=O)Nc2ccc(-c3ccccc3)cn2)C1
InChIKey: MNRZGJNMYMKNGL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 2.88, HBA 4, HBD 1, PSA 69.02, QED 0.88
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccncc23)cn1
InChIKey: CTCXIMRQHNBIAS-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.28, ALogP 3.74, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): COc1cc(N(CC(C)(C)F)c2cc(C(F)(F)F)ccc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: OJQDKIBGNLANTD-KBPBESRZSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 472.41, ALogP 5.04, HBA 5, HBD 1, PSA 79.73, QED 0.43
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(Cc2ccccc2)CC1
InChIKey: JBUJNBTWYCITLC-LJAQVGFWSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.64, ALogP 4.77, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(F)nc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WMWTZBHWJHBBKL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.44, ALogP 2.07, HBA 7, HBD 1, PSA 101.18, QED 0.51
Compound (SMILES): COc1n[nH]cc1C(=O)N1CCN(CC(C)O)CC1
InChIKey: KNAMAMVCBBLFPA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by PrOF NMR assay
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 268.32, ALogP -0.44, HBA 5, HBD 2, PSA 81.69, QED 0.77
Compound (SMILES): Cc1cc(C(=O)N2CCN(C)CC2)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: TYARMBNOHUHXMD-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.37, ALogP 1.19, HBA 5, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): NC[C@H]1CC[C@H](S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: QNGGXTHGKXLBGO-SAZUREKKSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.54, ALogP 1.59, HBA 6, HBD 2, PSA 118.53, QED 0.74
Compound (SMILES): CCCn1c(NC(=O)c2cncn2C)nc2cc(C(N)=O)cc(OC)c21
InChIKey: YDDVDVNMRRLXSL-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.39, ALogP 1.54, HBA 7, HBD 2, PSA 117.06, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
InChIKey: JKHGXFOISOLZKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 560.91, ALogP 5.9, HBA 6, HBD 2, PSA 96.36, QED 0.13
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCCCN)cc4)cc3n2)cc1Cl
InChIKey: LAVWCKMLXXBAJB-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.95, ALogP 4.42, HBA 6, HBD 2, PSA 90.88, QED 0.38
Compound (SMILES): COc1cccc(-n2cc(-c3ccccc3Sc3ccc([N+](=O)[O-])cc3)nn2)c1OC
InChIKey: BOAXXJJRBYILQJ-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.48, ALogP 5.01, HBA 8, HBD 0, PSA 92.31, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)N(C)c2ccc(Cl)cc2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: JHBLBCUIMQRTPC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.95, ALogP 4.7, HBA 5, HBD 1, PSA 77.04, QED 0.45
Compound (SMILES): Cc1c(CC(=O)NCC2CC2)c2cc(Cl)ccc2n1CCN1CCOCC1
InChIKey: JZZPFOUSUPLBJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 389.93, ALogP 3, HBA 4, HBD 1, PSA 46.5, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(Cc4nc5ccc(Cl)cn5c4Br)nn3)c3c(N)ncnc32)C1
InChIKey: GQYYHEIAOSIQRK-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 582.85, ALogP 3.13, HBA 11, HBD 1, PSA 137.94, QED 0.31
Compound (SMILES): O=C(NCc1ccc(CNC2CCCCC2)cc1)c1csc2nc[nH]c(=O)c12
InChIKey: JMPWESYLZQOOPK-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.52, ALogP 3.34, HBA 5, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIKey: MMLDPNAFXASCHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.49, ALogP 3.29, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(F)cc(C(=O)NC)cc21
InChIKey: DRUUMYGUXDADFM-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.46, ALogP 3.84, HBA 4, HBD 2, PSA 67.15, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)nn2CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: RQWDDVSBYNIPPF-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.4, ALogP 4.63, HBA 7, HBD 2, PSA 99.08, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PVODOADZRYKVKG-YIWAXAKFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-29 cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1578
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIKey: FDOFXICXZHTQAU-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.9, ALogP 4, HBA 8, HBD 2, PSA 125.81, QED 0.42
Compound (SMILES): c1coc(-c2cc(-c3cccc4ccccc34)nc3nncn23)c1
InChIKey: CKAKPBOTKYSZOH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 312.33, ALogP 4.2, HBA 5, HBD 0, PSA 56.22, QED 0.49
Compound (SMILES): NCc1cc2cc(-c3cnc4ccccc4c3)ccc2[nH]1
InChIKey: MNZAHMAYDFRDBU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 273.34, ALogP 3.84, HBA 2, HBD 2, PSA 54.7, QED 0.58
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1cc(Cl)ccc1C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: KKISNJGIWVVAJH-VLRJHWBUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 = 146.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 494.93, ALogP 5.07, HBA 7, HBD 2, PSA 117.97, QED 0.18
Compound (SMILES): Cc1cc(C(=O)Nc2cc(F)c(O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: IDVZEDWOEGTJNN-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 432.5, ALogP 4.53, HBA 6, HBD 2, PSA 70.39, QED 0.58
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)Oc1ccccc1
InChIKey: POZKGLFSGOESCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.26, ALogP 0.42, HBA 7, HBD 3, PSA 113.42, QED 0.43
Compound (SMILES): COc1cc(-c2c(C)nn3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)[nH]c23)ccc1Cl
InChIKey: RBVJQFHNFLEPGE-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.82, ALogP 4.24, HBA 6, HBD 1, PSA 102.53, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: AEHLDSIOUITFOD-FJKURUNVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP -0.47, HBA 12, HBD 5, PSA 167.17, QED 0.26
Compound (SMILES): COC(=O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1
InChIKey: KAAXJOJIEQSMGS-MRXNPFEDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.42, ALogP 2.21, HBA 8, HBD 0, PSA 94.09, QED 0.57
Compound (SMILES): COCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: VYGFUAGJMBPIKX-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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.94, ALogP 3.44, HBA 7, HBD 0, PSA 51.47, QED 0.57
Compound (SMILES): CCc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: OXZOLQCFTQPZCV-XHNCKOQMSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 358.38, ALogP -1.16, HBA 10, HBD 3, PSA 168.47, QED 0.6
Compound (SMILES): O=C(CCN1CCOCC1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: IDIZVGZNRDCQAZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 428.58, ALogP 3.33, HBA 7, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC
InChIKey: IJVPMPYGRWDGCK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 2726.5 nM (pChEMBL 5.559999942779541)
Descriptors: MW 495.58, ALogP 4.31, HBA 8, HBD 1, PSA 100.91, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1
InChIKey: PQRUBSUGCOUWPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.79, ALogP 5.9, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: OUEPQKYMFAWGRA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 374.35, ALogP 1.62, HBA 5, HBD 2, PSA 99.67, QED 0.71
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNS(=O)(=O)c4c[nH]cn4)ccc23)c1
InChIKey: OOHQOVJAIZCCOM-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 521.59, ALogP 4.49, HBA 5, HBD 3, PSA 105.8, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: BVMZXZRERIJSGE-ZJOUEHCJSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.59, ALogP 0.59, HBA 6, HBD 5, PSA 181.27, QED 0.15
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc12
InChIKey: PPGDXAFAEKIBAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.41, ALogP 2.79, HBA 4, HBD 1, PSA 52.23, QED 0.77