lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(Oc2cc(C(=O)O)ccc2Cc2ccccc2)CC1
InChIKey: OTGAMPKWJRGTRW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.41, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COCC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: AAUJENUAEZGRJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 427.98, ALogP 4.7, HBA 5, HBD 1, PSA 58.97, QED 0.59
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3ccco3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: NNSNEBHCFZYLRN-RBGFHWGBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.45, ALogP 2.12, HBA 8, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: IVFVJHDUXOLBIQ-YVKRFGKHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 698.98, ALogP 2.86, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-CLLDFNAGSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: BCFXYRJITKSCTA-LGCRIPIUSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 932.59, ALogP 8.72, HBA 12, HBD 2, PSA 155.92, QED 0.1
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)CC2)ncc1CO
InChIKey: KKBLCIGAWAMRPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 682.85, ALogP 5.14, HBA 10, HBD 3, PSA 151.91, QED 0.21
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Nc3cccc(/C(N)=N/O)c3)c2c1
InChIKey: MXWPEPSYKDACAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 2.64, HBA 4, HBD 5, PSA 124.76, QED 0.2
Compound (SMILES): OC1CCN(C(=S)SSc2ccc(F)cc2)CC1
InChIKey: YEFXFLLBKXHVRB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.45, ALogP 3.31, HBA 4, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccn2)cn1)NO
InChIKey: HXSDZPYNPAKBKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 582.58, ALogP 6.86, HBA 7, HBD 4, PSA 130.4, QED 0.08
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: UUNYQEVTTKVFKN-TUGCOKMYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 678.7, ALogP 3.8, HBA 7, HBD 4, PSA 162.5, QED 0.27
Compound (SMILES): c1ccc([C@@H]2CCO[C@@]3(CCCN(Cc4cccnc4)CC3)C2)cc1
InChIKey: JFWJMRDCHGWLRB-FGZHOGPDSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 336.48, ALogP 4.4, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1F
InChIKey: TUIXJNISBJBDEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.53, ALogP 4.03, HBA 7, HBD 4, PSA 117.9, QED 0.33
Compound (SMILES): CN1CCC(Oc2c(Cc3ccccc3)cccc2C(=O)O)CC1
InChIKey: SWXPGGJBCIUNHR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.41, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): c1ccc(Cc2ccccc2OC2CCN(CCCCc3nnn[nH]3)CC2)cc1
InChIKey: YCTVAESEUKBUJF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.52, ALogP 3.66, HBA 5, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AHNVSUZPRXWWIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 497.96, ALogP 4.49, HBA 6, HBD 3, PSA 128.34, QED 0.36
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2)cs1)NO
InChIKey: CJNQSENPNIDAIO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.41, ALogP 2.54, HBA 6, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: QWXPCYFAVKGZTB-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.3, ALogP 4.95, HBA 5, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): CCc1nc(CC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: DIGITNJNKDAVTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 69.13 nM (pChEMBL 7.159999847412109)
Descriptors: MW 543.64, ALogP 7.09, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(F)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NCJKZYZUTCTNGZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CCCC4)CC3)C1)CCO2
InChIKey: FVDYAROIOZGHPB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 355.52, ALogP 4.54, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOC3)C[C@@H]2C1
InChIKey: OXKGTOAHTYULQD-IVGNWBEBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 8732 nM (pChEMBL 5.059999942779541)
Descriptors: MW 391.52, ALogP 3.28, HBA 6, HBD 0, PSA 48.11, QED 0.69
Compound (SMILES): Fc1cccc2cc[nH]c12
InChIKey: XONKJZDHGCMRRF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C(C)C)nc3C)oc12
InChIKey: AGWYRFVJWSGEKF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 18.66 nM (pChEMBL 7.730000019073486)
Descriptors: MW 543.64, ALogP 7.4, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: ZJGJYLNCIZSYRY-TXVKRTESSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to TEAD2 (217 to 447 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 838.33, ALogP 5.4, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: MUDZADUDWSYEMH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.44, ALogP 2.79, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: FAVNVIQLLZLIEV-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 682.69, ALogP 6.29, HBA 8, HBD 2, PSA 103.59, QED 0.23
Compound (SMILES): CCc1ccc(OC)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: FRBJWYWBPGIRGZ-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 397.45, ALogP 3.6, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC
InChIKey: GZAVJDPTXDYRLB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.36, ALogP 2.18, HBA 8, HBD 1, PSA 112.65, QED 0.61
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1ccccc1F
InChIKey: ALNTUZDQOLSLOZ-ARELOHKISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity to human Cathepsin B assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition and measured after 10 mins by FRET assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 429.49, ALogP 1.88, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CCC5)[nH]n4)cn3n2)cc1F
InChIKey: JJNDYWVSOBGLHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 in human MDA-MB-231 cells incubated for 10 hrs
Measurement: EC50 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 459.49, ALogP 3.83, HBA 6, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(S(=O)(=O)C5CCN(CCO)CC5)cc4)cc3)c2)cn1
InChIKey: HEYZKXFKHWPTHI-LQJZCPKCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 658.83, ALogP 3.83, HBA 10, HBD 3, PSA 152.67, QED 0.22
Compound (SMILES): O[C@@H]1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C(F)(F)F)cn4n3)n2)C[C@@H]1F
InChIKey: PYNYUHSXGHLWOH-JKSUJKDBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of wild type EGFR phosphorylation in mouse BaF3 cells incubated for 3 hrs by microplate reader based analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.51, ALogP 3.46, HBA 10, HBD 2, PSA 101.97, QED 0.5
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: GLHYRQWMDPGWCN-YWKLCCRHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by patch clamp electrophysiology
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.57, ALogP 6.18, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: WZRQYPLKIISUSR-BHGWPJFGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 491.98, ALogP 3.45, HBA 7, HBD 4, PSA 142.08, QED 0.23
Compound (SMILES): C#CCCCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: PYNQHBOMJOHQNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 519.65, ALogP 5.98, HBA 6, HBD 0, PSA 56.71, QED 0.18
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccccc3)cc2C(N)=O)c1
InChIKey: YKZHROVHDAPJHW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (1060 to end residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using IGF1Rtide as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.37, ALogP 4.12, HBA 4, HBD 3, PSA 80.04, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC.Cl
InChIKey: DBVJCWPHJNURGZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.75, ALogP 4.18, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HRNFTXFULYDJEK-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 561.64, ALogP 4.62, HBA 9, HBD 1, PSA 113.5, QED 0.31
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2Br)s1)C(=O)O
InChIKey: TZFJBKHOXQOXRS-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.14, ALogP 3.08, HBA 4, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc2c(c1)OC(F)(F)O2
InChIKey: RXAYFIYQWQGNIG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.43, ALogP 3.33, HBA 7, HBD 0, PSA 73.66, QED 0.61
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-UNHDOIQYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): Cc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: RXOWDYGZAORXAV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 14.37 nM (pChEMBL 7.840000152587891)
Descriptors: MW 515.59, ALogP 6.58, HBA 6, HBD 2, PSA 93.28, QED 0.28
Compound (SMILES): CS(=N)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2Cl)c1
InChIKey: YTTNKXUAJRPSAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.86, ALogP 5.97, HBA 5, HBD 2, PSA 92.14, QED 0.43
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)on4)cc3)ccn2)cn1)NO
InChIKey: OZVTYJMZSKNRDF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 573.53, ALogP 5.84, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(CO)c1
InChIKey: CSUFTNJBZLYBIU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 552.57, ALogP 4.88, HBA 8, HBD 3, PSA 144.73, QED 0.23
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: FDHGPXLLNWPPBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.02, ALogP 4.56, HBA 6, HBD 1, PSA 71.74, QED 0.45
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cncs1
InChIKey: QWUISYDBRADMPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 2.31, HBA 6, HBD 2, PSA 80.04, QED 0.82
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: CHGQYFURBHRNMA-QBHOUYDASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in permeabilized HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 770.27, ALogP 4.53, HBA 12, HBD 2, PSA 182.02, QED 0.15
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: CEIHNGMIGYACEW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.32, ALogP 3.45, HBA 4, HBD 3, PSA 100.45, QED 0.68
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in human Whole blood cells assessed as inhibition of LPS-induced TNFalpa secretion pretreated for 1 hr followed by LPS stimulation measured after 18 hrs by HTRF analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: OLEJHZMITMHHOJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: GOSWPXAUAIFBQY-NSKAYECMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 851.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 572.87, ALogP 4.65, HBA 6, HBD 3, PSA 121.85, QED 0.22
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cc(F)cc(Cl)c1
InChIKey: MUWZNKLYBNDADM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCCNCc1[nH]c2c(=O)n(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)cc(Cl)c2c1Cl
InChIKey: NCEIEBXBTPZBKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 511.46, ALogP 5.11, HBA 6, HBD 2, PSA 80.53, QED 0.34
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: YXTOLXSDGLHZLJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.79, ALogP 4.05, HBA 6, HBD 1, PSA 65.5, QED 0.75
Compound (SMILES): Fc1ccc(CN2CCCC3(CC2)C[C@H](c2ccccc2)CCO3)cc1
InChIKey: MXHGIGZYYSWRLF-FKHAVUOCSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.48, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@@H]([C@@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-KSFYIVLOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCCC1
InChIKey: JPMPNJCZFVFAOC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.98, ALogP 5.46, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cc1c(C(C)C)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VRZIUIWMDBIFKV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 351.39, ALogP 3.62, HBA 4, HBD 3, PSA 100.45, QED 0.51
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC[C@@H]1c1ccccc1
InChIKey: GPBQJOVGGZYZGG-PPJWLVRDSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 663.68, ALogP 4.86, HBA 6, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CN(C)C[C@H](NC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
InChIKey: CDSCKKVCQGIMOU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 18.82 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(Cl)cc2)c1
InChIKey: DJCSRBMGHYCICQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using arachidonoyl amide as substrate incubated for 30 mins by fluorescence-based cayman assay
Measurement: IC50 = 16640 nM (pChEMBL 4.78000020980835)
Descriptors: MW 347.8, ALogP 4.18, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(Cl)cc2OC1
InChIKey: JDIBLXJHWAAUMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CN1Cc2cc(-c3cc(-c4cccc(C(N)=O)c4)no3)c(O[C@H]3CC[C@@H](O)CC3)cc2C1=O
InChIKey: MFRROBXHOXKZGB-HDICACEKSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in IL-6-treated human SW982 cells assessed as reduction in NF-kappaB phosphorylation preincubated for 1 hr followed by IL-6 stimulation measured after 20 mins
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 447.49, ALogP 3.38, HBA 6, HBD 2, PSA 118.89, QED 0.62
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: JNEHAHKFESRYHD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 421.47, ALogP 4.54, HBA 5, HBD 1, PSA 85.61, QED 0.51
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: KVRATKZMUIJAMP-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 465.38, ALogP 4.25, HBA 4, HBD 3, PSA 86.46, QED 0.6
Compound (SMILES): CCn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3cc(C)c(C)c(C)c3)ncc21
InChIKey: IOHXBODAOQJRST-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.62, ALogP 5.86, HBA 5, HBD 1, PSA 70.87, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccccc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: KPTYRTRELLZOLA-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 518.64, ALogP 4.61, HBA 8, HBD 1, PSA 89.71, QED 0.35
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: WWJLPHGFBHSKCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: PFABGYZLRWHXGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 508.65, ALogP 3.7, HBA 7, HBD 1, PSA 100.43, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YKMPUYQTESMTQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 811.67, ALogP 3.89, HBA 12, HBD 4, PSA 215.34, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: NOMNZURKZKOSBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 249.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.59, ALogP 5.34, HBA 9, HBD 4, PSA 156.43, QED 0.12
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C(F)(F)F)c2)c1)Nc1cccc2ccccc12
InChIKey: ZVOMVOGAQSRTDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1389 nM (pChEMBL 5.860000133514404)
Descriptors: MW 439.4, ALogP 5.17, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1414.66
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YRQZWNKWLHCBGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 611.12, ALogP 5.05, HBA 7, HBD 5, PSA 140.03, QED 0.09
Compound (SMILES): CN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: FWVDYURMNWRTHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.9, ALogP 4.3, HBA 4, HBD 1, PSA 49.74, QED 0.75
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-GAJHUEQPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H](+)-pentazocine from sigma2 receptor in rat liver membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: RFVRRMDAAMTTPP-WJOYEMEZSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 881.11, ALogP 5.39, HBA 10, HBD 7, PSA 210.96, QED 0.04
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(C)s1
InChIKey: XQWUNPAQHOSDII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): COc1cccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)c1O
InChIKey: LIMKHKMPDUBCDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: LZKGYPVMSUBBLM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c2occc12
InChIKey: JRUZJEPLUQCXMC-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 583.67, ALogP 5.23, HBA 10, HBD 1, PSA 126.64, QED 0.25
Compound (SMILES): Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): C=C=CC(=O)NCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O
InChIKey: DQDJQHALFOFTHR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain in cells by Western blotting analysis
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 480.57, ALogP 3.75, HBA 6, HBD 3, PSA 95.73, QED 0.18
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: MYCFQBCOJLOXJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 588.69, ALogP 6.23, HBA 6, HBD 3, PSA 120.08, QED 0.19
Compound (SMILES): O=c1c(NCCc2ccc(Cl)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: JXNOBQHUSLGCBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Negative allosteric modulation of CD-1 mouse CB1 receptor extracted from cerebellum membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: PUQUQDNYYZVVCI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 725.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 589.7, ALogP 6.9, HBA 9, HBD 4, PSA 156.43, QED 0.07
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: KGCBOBMHMOIUOJ-AVCSHALZSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by patch clamp electrophysiology
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.54, ALogP 4.99, HBA 3, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: DARLWIYRIVKHQJ-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.6, ALogP 6.1, HBA 5, HBD 1, PSA 70.87, QED 0.34
Compound (SMILES): N#Cc1cccc(C2SCCC(=O)N2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MJBSKDCRJUYNTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 373.46, ALogP 2.37, HBA 5, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): CCc1nnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)o1
InChIKey: MTDMASZXVJEPMB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.39, ALogP 3, HBA 7, HBD 1, PSA 96.62, QED 0.6
Compound (SMILES): COc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1O
InChIKey: ASHPAZHCNASWNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: VUOGCEZTGZAUGI-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 474.57, ALogP 1.78, HBA 9, HBD 2, PSA 126.29, QED 0.53