lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)NC4CCN(c5ccc(Br)o5)C4)c(F)c3)nc12
InChIKey: VXAIQNWSLLVIKA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 512.34, ALogP 3.83, HBA 5, HBD 3, PSA 117.25, QED 0.38
Compound (SMILES): O=c1ccc2c(Nc3ccc(CCP(=O)(O)O)cc3)ncnc2[nH]1
InChIKey: SWXZKJBJIXFZKB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.28, ALogP 1.78, HBA 5, HBD 4, PSA 128.2, QED 0.52
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccc(O)cc3s2)c1
InChIKey: BDPMCBGHHJAOEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 314.37, ALogP 2.94, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(-c3csc(C(=O)N[C@H](CO)c4ccccc4)c3)n2)ccn1
InChIKey: KJXLOFYRZSSMJF-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 465.97, ALogP 4.77, HBA 7, HBD 3, PSA 100.03, QED 0.36
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN4CCCC4)n(C)n3)n2)c1
InChIKey: KZOHGZGDDWDRSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.53, ALogP 3.06, HBA 7, HBD 2, PSA 87.97, QED 0.61
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CN(C(=O)CCc2ccccc2)C/C1=C\c1ccccc1Br
InChIKey: HXPMRVSCYFDQSE-WPHIWBHXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 as substrate in presence of 3H-SAM incubated for 1 hr
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 565.31, ALogP 6.72, HBA 2, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)ccn2)c1
InChIKey: UIZCAIJJBDQQHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.49, ALogP 4.24, HBA 7, HBD 1, PSA 90.52, QED 0.51
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccc(Cl)cc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: AKXIVJCSIJJLPI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 807.33, ALogP 8.88, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZSVNOTCVAYHYOM-IXWRAZNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 568.59, ALogP 2.4, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): COC(=O)c1cccc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: XTPXYQNDBHROPV-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.47, ALogP 4.77, HBA 8, HBD 1, PSA 100.79, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZLIIZOMJAUACIT-BEJXXSQMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 791.94, ALogP 3.01, HBA 9, HBD 8, PSA 233.28, QED 0.03
Compound (SMILES): COc1cc(C#N)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC12CC(F)(C1)C2
InChIKey: ZVAVUQOWYWHESE-PDHPKJPMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.63, ALogP 3.88, HBA 6, HBD 3, PSA 137.75, QED 0.44
Compound (SMILES): O=c1c(-c2ccccc2)cc2[nH]nc(C3CC3)c2n1-c1ccc(OC(F)F)cc1
InChIKey: CLGMZPVBIWGFTL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.39, ALogP 4.86, HBA 4, HBD 1, PSA 59.91, QED 0.53
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)cn1
InChIKey: SHOGSJVLAKQNPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 94.73 nM (pChEMBL 7.019999980926514)
Descriptors: MW 477.35, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): CCC1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CCN1
InChIKey: BNIRYFLBKHWKGM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 9.73 nM (pChEMBL 8.010000228881836)
Descriptors: MW 343.38, ALogP 0.18, HBA 5, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): C(=C/c1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)\c1cccnc1
InChIKey: IRRBAPIISLLWFV-ONEGZZNKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 13.19 nM (pChEMBL 7.880000114440918)
Descriptors: MW 410.48, ALogP 4.39, HBA 5, HBD 1, PSA 63.27, QED 0.54
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1cccc(Nc2ccccc2)n1)c1nccs1
InChIKey: LBURRQDIEPXIEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.55, ALogP 4.28, HBA 8, HBD 2, PSA 79.1, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IPUZYKPNUVTROY-WVASAAKCSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1822.03
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(C#N)c(c2)OC/C=C\CN3)CC1
InChIKey: QHBNTQCVLLJAGG-FQPHQLLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 546.68, ALogP 3.2, HBA 9, HBD 4, PSA 144.3, QED 0.37
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1ccsc1-3.[Cl-]
InChIKey: HLLJHPULKJAVIA-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.39, ALogP 3.43, HBA 3, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): Oc1noc2cccc(Nc3cccc(-c4ccccc4)c3)c12
InChIKey: ALXYWNZRSVLSPP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 302.33, ALogP 4.94, HBA 4, HBD 2, PSA 58.29, QED 0.56
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1/C=C/c1cc(O)cc(O)c1)N1CCCCC1
InChIKey: APYLTCLRQGRYDG-NNMZAIBHSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 365.43, ALogP 4, HBA 4, HBD 3, PSA 81, QED 0.57
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)nc4)cc23)cc1OC
InChIKey: DDRBYHCCNVHSNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 429.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.51, QED 0.52
Compound (SMILES): COc1cc([C@@H]2CCCNC2)c(OC)cc1Br
InChIKey: ULJHXMHMDJQESG-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.2, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(OC)c1
InChIKey: ZDCMJGUVFRHQEH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 374.43, ALogP 2.16, HBA 8, HBD 4, PSA 139.04, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)nn2)C1=O)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: MAIOOYNRWCWIRJ-QZBIDNBASA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Binding affinity to human DC-SIGN CRD (264 to 399 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 5557.88
Compound (SMILES): Cc1cccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N(C)CCO)c1
InChIKey: NJCBLZHDTNQSGO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 343.39, ALogP 0.09, HBA 7, HBD 5, PSA 154.24, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCC1)[C@@H](C)O)C(N)=O
InChIKey: YMMMQXVWVOTAQF-ALRPLASOSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 683.76, ALogP -2.9, HBA 10, HBD 9, PSA 292.29, QED 0.06
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cc(COc4ccc5c(c4)CN(C)C5=O)ccc3F)n2)C[C@H]1C
InChIKey: MHGIEASBHWLOJE-YKSBVNFPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 551.62, ALogP 5.26, HBA 6, HBD 0, PSA 80.56, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N[C@@H](CCCN1CCC(Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RYVNNUWKSJTBPV-ZCSXUZBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1002.27
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)CCN(C[C@@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: GKHYUTBVGYQEFQ-BJKOFHAPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 10.84 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.58, ALogP 1.58, HBA 6, HBD 3, PSA 97.8, QED 0.62
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)N[C@@H](CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2c[nH]nn2)C1)c1c[nH]nn1
InChIKey: QBLJPTJUSMKZIW-YIUNNBJSSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 795.75, ALogP 0.47, HBA 14, HBD 9, PSA 299, QED 0.07
Compound (SMILES): CC1(CNC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2NC(=O)c2ccc(F)c(O[C@H]3CC[C@@](C)(C(=O)O)CC3)c2)CCC1
InChIKey: NWJIHWRIVAAZAM-RBMNACNTSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 514.64, ALogP 4.69, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1c(C)ccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](C)(O)C(O)C3
InChIKey: GSGHKPVESIEVSW-FHQWGVRCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.38, ALogP 1.4, HBA 7, HBD 4, PSA 124.29, QED 0.47
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: MHCWCXZJCKVOJZ-NDKUEENFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 599.43, ALogP 4.1, HBA 9, HBD 3, PSA 118.46, QED 0.17
Compound (SMILES): CCc1c(OCC(=O)c2ccccc2)ccc2c(C)c(CC(=O)OC)c(=O)oc12
InChIKey: AEXILTDQCHBMKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.42, ALogP 3.64, HBA 6, HBD 0, PSA 82.81, QED 0.35
Compound (SMILES): OC1(C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)CCCC1
InChIKey: KOGVPNCRPHHCLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 14.12 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.5, ALogP 3.34, HBA 9, HBD 2, PSA 97.56, QED 0.59
Compound (SMILES): C=CC(=O)N1CC=C(c2nn(C3CCN(C)CC3)c3ncnc(N)c23)CC1
InChIKey: SNUGJDIPJKTZQS-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) using ADP as substrate incubated for 1 hr by luminescence based microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.46, ALogP 1.48, HBA 7, HBD 1, PSA 93.17, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)CCN(CCc2ccc4c(c2)COC4=O)C3)cc1F
InChIKey: AMJYDFFNPACSTJ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.46, ALogP 4.64, HBA 4, HBD 0, PSA 53.33, QED 0.59
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: FYQJUHIBGJVGRN-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 413.5, ALogP 2.39, HBA 9, HBD 3, PSA 105.32, QED 0.44
Compound (SMILES): COc1ccc(C(=O)COc2ccc(I)cc2)cc1OC
InChIKey: FPGNTJXMCNVIAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.2, ALogP 3.57, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): ON=CCCCn1c2ccccc2c2c3[nH]ncc3c3c4ccccc4[nH]c3c21
InChIKey: ORVPVKDVRBZHIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.44, ALogP 5.55, HBA 4, HBD 3, PSA 81.99, QED 0.16
Compound (SMILES): CC(=O)Nc1cc(Cn2ccnc2)c2cccc(O)c2n1
InChIKey: IZQWAALUGBLUAZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using N-C:SGRG-K(Ac)-GG K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition and measured for 60 mins by ALPHA screen assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 282.3, ALogP 2.14, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: SFUBFHYGOVTFKX-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 535.89, ALogP 5.6, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: QEASMQZYZCGOSA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.45, ALogP 4.75, HBA 6, HBD 1, PSA 77.73, QED 0.42
Compound (SMILES): C=c1[nH]c2ccc(Br)cc2/c1=C/c1cc2c([nH]1)CN(CCN(CC)CC)C2=O
InChIKey: BILGAKBZCCVDIA-GZTJUZNOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by ELISA analysis
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.37, ALogP 2.8, HBA 2, HBD 2, PSA 55.13, QED 0.62
Compound (SMILES): CC(C)n1cnnc1-c1cccc(-n2cnc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1
InChIKey: UUFGYUFAPLFHQI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) preincubated with compound for 30 mins followed by ATP addition and measured after 120 mins by HTRF analysis
Measurement: IC50 = 11.09 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.5, ALogP 3.68, HBA 9, HBD 0, PSA 96.31, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3nc[nH]c3c2)c(OC)n1
InChIKey: QPEFDXMOQIGUGZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 256.27, ALogP 2.04, HBA 5, HBD 1, PSA 72.92, QED 0.78
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5C)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: LDMMCLUCHCIVJO-FGZHOGPDSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 532.61, ALogP 3.26, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): C[C@H](Cc1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: DMARWDMLBQHVCC-GFCCVEGCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.44, ALogP 2.91, HBA 5, HBD 1, PSA 46.92, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc(C[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc2)cc1
InChIKey: DKYAFOWGIGFRRC-MJTJJFPGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 538.65, ALogP 1.39, HBA 6, HBD 4, PSA 151.06, QED 0.38
Compound (SMILES): O=c1ccc2c(N3CCC(CCP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: VUAIKHFMVIRLFL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.3, ALogP 1.1, HBA 5, HBD 3, PSA 119.41, QED 0.71
Compound (SMILES): Cn1cnc2ccc(-c3cccc(OCC(O)CN)c3)nc21
InChIKey: FCTCHAGAGJGUEU-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of flag-tagged PRMT4 (2 to 585 residues) (unknown origin) expressed in HEK293F cells preincubated for 30 mins followed by biotinylated substrate and SAM addition by Topcount reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.35, ALogP 1.33, HBA 6, HBD 2, PSA 86.19, QED 0.74
Compound (SMILES): COc1cnc2c(NC(=O)c3cn4cc(C56COC(C)(C5)C6)nc4nc3OC(C)C)cnn2c1
InChIKey: UDYXODGBCKMHEQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.5, ALogP 2.64, HBA 10, HBD 1, PSA 117.17, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cc(C#N)cc(c1)OC/C=C\CN2
InChIKey: YPCHDIQOJDQWRM-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.41, ALogP 2.59, HBA 7, HBD 3, PSA 111.96, QED 0.7
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(=O)C3(F)CC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: KNBMQUZJLISDFQ-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 175.7 nM (pChEMBL 6.75)
Descriptors: MW 455.54, ALogP 3.48, HBA 8, HBD 4, PSA 116.47, QED 0.37
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: MEOBVNGPPSBQOM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 581.81, ALogP 9.37, HBA 5, HBD 3, PSA 91.93, QED 0.11
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: YIOBCHKISJTZEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 458.65, ALogP 4.35, HBA 4, HBD 1, PSA 40.51, QED 0.48
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-n5ccnc5)c4)CC3)c12
InChIKey: XHDNUKFNBPWKLI-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 399.46, ALogP 3.77, HBA 5, HBD 2, PSA 91.73, QED 0.55
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCCCOc2ccc(F)cc2CN1C#N
InChIKey: NSMKRGLMOMZSEI-MHZLTWQESA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 613.52, ALogP 5.87, HBA 6, HBD 0, PSA 86.11, QED 0.33
Compound (SMILES): Cc1cccc2c1OCCC2c1c[nH]cn1
InChIKey: VBVHDZOBKFZHJY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at alpha2B-adrenoceptor (unknown origin) expressed in U2OS-EGFP-NFAT2-alpha2B-AR cells assessed as increase in intracellular calcium level measured after 15 mins incubation by Micro automated microscopy
Measurement: EC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 214.27, ALogP 2.63, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccccn3)C1)C2
InChIKey: PQSVWYMOYUXUOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.46, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4[C@@H]5CC[C@H]4CN(C)C5)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: YNBBOSNVXWEUDK-ZRZAMGCNSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 546.64, ALogP 3.65, HBA 11, HBD 1, PSA 109.89, QED 0.31
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NCCOCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: IBQPJYGLSNFRAF-IANOAQMISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 879.91, ALogP 2.8, HBA 15, HBD 7, PSA 264.62, QED 0.05
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(Cl)c3)ncc21
InChIKey: PQYWJGBBUMPEJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@@H]32)N1
InChIKey: MXIJXDUPULMKIE-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5-HT2A receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.45, ALogP 3.22, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cc21
InChIKey: RWPHIBJLXACFJX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 595.62, ALogP 7.27, HBA 7, HBD 1, PSA 89.96, QED 0.23
Compound (SMILES): O=c1ccc2c(N3CCC(F)(CCP(=O)(O)O)CC3)ncnc2[nH]1
InChIKey: UDIGMBCNICFGKO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at pH 9.5 measured after 60 mins by spectrophotometry based analysis
Measurement: IC50 = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.29, ALogP 1.19, HBA 5, HBD 3, PSA 119.41, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2CCOc2ccccc2)n(C)c1=O
InChIKey: GAGAQQTWTVGGKA-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 458.52, ALogP 2.65, HBA 8, HBD 2, PSA 98.87, QED 0.37
Compound (SMILES): O=C(c1cccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)c1)N1CCNCC1
InChIKey: LGDROMVQTALVNT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.52, ALogP 3.43, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NEQGCINBAXAQKD-QJLKIGBLSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 718.88, ALogP 2.33, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1CCCCO
InChIKey: AYACEWYRYXNVGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 277.75, ALogP 3.15, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](N(C(C)=O)C2=NN(C(C)=O)C(c3cc(=O)oc4cc(OCC(C)C)ccc34)S2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CMTQODNCOCBAEG-FAXVRMPLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 733.75, ALogP 2.62, HBA 16, HBD 0, PSA 206.85, QED 0.2
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1
InChIKey: MOHKECCWMOAJNH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.54, ALogP 3.68, HBA 6, HBD 1, PSA 74.25, QED 0.5
Compound (SMILES): O=C(NC(Cc1ccncc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: ORMQRDSSELZALR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.4, ALogP 2.48, HBA 5, HBD 2, PSA 101.41, QED 0.63
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: AHMBAEHJPBDUFA-OUDXUNEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 563.62, ALogP 4.92, HBA 9, HBD 3, PSA 133.98, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc3c(n2)CCN(C[C@H](O)c2ccc4c(c2)COC4=O)C3)cc1F
InChIKey: YAQVCJPPTNCCKL-DEOSSOPVSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.45, ALogP 3.52, HBA 6, HBD 1, PSA 86.45, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(F)c(c2)OC/C=C\CN3)CC1
InChIKey: FWXIWEQAGQKYSB-LXAIDMBKSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 539.66, ALogP 3.47, HBA 8, HBD 4, PSA 120.51, QED 0.38
Compound (SMILES): C/C(=N\N1C(=O)CNC1=S)c1ccc(O)cc1O
InChIKey: VIADDELEAZXUSJ-AWNIVKPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2 using poly (Glu,Tyr) 4:1 as substrate in presence of ATP
Measurement: IC50 = 25.14 nM (pChEMBL 7.599999904632568)
Descriptors: MW 265.29, ALogP 0.54, HBA 5, HBD 3, PSA 85.16, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O
InChIKey: GGLWIFQUSKWUCW-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 328.37, ALogP 2.64, HBA 4, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: URQWXPADGFSHHA-NLYZGASSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4429 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.45, ALogP 2.71, HBA 5, HBD 1, PSA 92.83, QED 0.81
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(-c3ccc4ncnc(N5CCc6ccccc65)c4n3)cc2)CC1
InChIKey: DCUJQHLLVMQMID-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 478.56, ALogP 3.69, HBA 6, HBD 0, PSA 82.53, QED 0.45
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)NC(C)(C)C3)n2)ncc1C#N
InChIKey: YZNBIUBNAWQMMA-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 3 to 8 mins by whole cell manual patch clamp assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.54, ALogP 2.75, HBA 9, HBD 1, PSA 108.96, QED 0.6
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)CCCCCCO)cc3)nc(OC3CCN(C)CC3)nc12
InChIKey: LDYXBLNHACBPJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1526.5 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.68, ALogP 4.21, HBA 9, HBD 3, PSA 116.91, QED 0.29
Compound (SMILES): CC[N+]1(C)CCN(c2ccc(NC(=O)c3cccc(C)n3)cc2)CC1.[I-]
InChIKey: CQWSPECLLDTLKT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 339.46, ALogP 2.93, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NCCCCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: DGIMSGNEZGNIDP-IANOAQMISA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 847.91, ALogP 4.33, HBA 13, HBD 7, PSA 246.16, QED 0.05
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCCC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: BMJYDAOQGHSVDG-DEOSSOPVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.53, ALogP 3.52, HBA 4, HBD 1, PSA 56.67, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)S2)cc1
InChIKey: PVPWTHUEFQLECY-BKUYFWCQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR gamma by luciferase reporter gene assay
Measurement: EC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 500, ALogP 4.65, HBA 6, HBD 2, PSA 110.85, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZYVPSCRTENVKPN-ZQCVIMGFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 3342 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.48, ALogP 3.04, HBA 4, HBD 2, PSA 65.56, QED 0.8
Compound (SMILES): COc1ccccc1Oc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: TWEBVZGGSPXQFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.32, ALogP 7.01, HBA 5, HBD 1, PSA 73.59, QED 0.33
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)NCc3ccc(S(N)(=O)=O)cc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: MOQDBPDRKYCJNY-DCXXXQMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 593.71, ALogP 0.38, HBA 8, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): Cc1ccc(-c2c[nH]c3ccc(C(=O)N[C@H]4COc5ccccc5N(C)C4=O)cc23)cc1C
InChIKey: NYCDWFUNQWUHLI-QHCPKHFHSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.52, ALogP 4.61, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ncc3ccc(Br)cc32)cc1
InChIKey: SECZNHBHHKOBMC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by ELISA
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.21, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)CC1
InChIKey: BWAGOPAZDUZUSQ-OAHLLOKOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.43, ALogP 2.08, HBA 7, HBD 0, PSA 77.55, QED 0.66
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)sc(C)c1C
InChIKey: AEFDQIPDJODTMO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.53, ALogP 4.59, HBA 10, HBD 1, PSA 120.35, QED 0.31