lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(Nc2cncc3ncc(-c4ccc(N5CCCCC5)cc4)nc23)c1
InChIKey: LMDPZAOXFSVSKO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged human recombinant TrkA (440 to end residues) expressed in baculovirus infected insect Sf21 cells after 1 hr by Alphascreen assay
Measurement: IC50 = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.51, ALogP 5.43, HBA 6, HBD 1, PSA 63.17, QED 0.47
Compound (SMILES): CCNC(=O)[C@@H](C)N
InChIKey: SKPCTMWFLGENTL-SCSAIBSYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 105000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 116.16, ALogP -0.53, HBA 2, HBD 2, PSA 55.12, QED 0.51
Compound (SMILES): CNCCN1CCC(C)CC1
InChIKey: OUCLILLLTYQVKW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 156.27, ALogP 0.94, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): CNCCN(C)C
InChIKey: HVOYZOQVDYHUPF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 102.18, ALogP -0.23, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): NCCN1CCC(Cc2ccccc2)CC1
InChIKey: PCNDXYHWLSHXMV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human PRMT4 using 24 residues of biotin labelled histone4 substrate and tritiated 3H-S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 218.34, ALogP 1.9, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: BFOHAEDJCBXVHR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 538.7, ALogP 3.85, HBA 4, HBD 3, PSA 105.76, QED 0.28
Compound (SMILES): N=C(N)c1cccc(N2CC(CNC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JHARRMAYSVPENO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 552.72, ALogP 4.1, HBA 4, HBD 3, PSA 105.76, QED 0.26
Compound (SMILES): CS(=O)(=O)NC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1
InChIKey: PDYWNBXTWVNQDC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 498.65, ALogP 2.04, HBA 5, HBD 3, PSA 122.83, QED 0.38
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: FMYZVNGLLMHTNV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 560.72, ALogP 3.47, HBA 5, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): N=C(N)c1cccc(N2CC(NS(=O)(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: GBFNBYMSXRCRBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human recombinant factor 10a using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 574.75, ALogP 3.61, HBA 5, HBD 3, PSA 122.83, QED 0.25
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Cl
InChIKey: AWIFPDZSQINKHC-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.86, ALogP -1.14, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Cl)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: ARZRCJCTMNAFMV-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 15720 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.96, ALogP 0.37, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: XXLSGXOKOYWUNH-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 455.31, ALogP -1.04, HBA 6, HBD 3, PSA 139.42, QED 0.5
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: INHQNOSKEMHHAM-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 469.34, ALogP -0.55, HBA 6, HBD 3, PSA 139.42, QED 0.49
Compound (SMILES): CCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
InChIKey: VSTITNSXQQZXDD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERT1
Assay: Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 25550 nM (pChEMBL 4.590000152587891)
Descriptors: MW 483.37, ALogP -0.16, HBA 6, HBD 3, PSA 139.42, QED 0.47
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(Br)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: MCTSLSUHNRJPGD-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.41, ALogP 0.48, HBA 6, HBD 3, PSA 139.42, QED 0.45
Compound (SMILES): Cn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIKey: OFYWNYOFFZRGTD-SRVKXCTJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.31, ALogP -1.19, HBA 6, HBD 3, PSA 139.42, QED 0.42
Compound (SMILES): CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1I
InChIKey: FEYNLKPAUFBURK-AVGNSLFASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 516.34, ALogP -0.71, HBA 6, HBD 3, PSA 139.42, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)c(I)n1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GMYRCIWZHZQFCB-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 578.41, ALogP 0.32, HBA 6, HBD 3, PSA 139.42, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(Cl)[nH]c1Cl)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GRDMLSZQORSINF-HGNGGELXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.28, ALogP -0.5, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: MNYJRTHLXBWSPD-LSJOCFKGSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 36350 nM (pChEMBL 4.440000057220459)
Descriptors: MW 628.21, ALogP -0.59, HBA 6, HBD 3, PSA 139.42, QED 0.36
Compound (SMILES): CCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: MYMJQRIIXGBYRP-DLOVCJGASA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 642.24, ALogP -0.11, HBA 6, HBD 3, PSA 139.42, QED 0.36
Compound (SMILES): CCCn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I
InChIKey: ALUVNQTWFGBHRE-DRZSPHRISA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 656.26, ALogP 0.28, HBA 6, HBD 3, PSA 139.42, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)n(Cc2ccccc2)c1I)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: GTWVAFQZRLTJKI-XIRDDKMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 704.31, ALogP 0.92, HBA 6, HBD 3, PSA 139.42, QED 0.35
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc(I)[nH]c1I)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: VSZJRQLOONCQGF-HGNGGELXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 formation after 1 hr by ELISA
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 614.18, ALogP -0.6, HBA 5, HBD 4, PSA 150.28, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1.Cl.Cl
InChIKey: HFSFENIQYFFMGC-HUQPAIQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris preincubated for 15 mins measured after 30 mins by bioluminescent-coupled assay
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 350.47, ALogP 2.51, HBA 4, HBD 2, PSA 61.6, QED 0.89
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4cccs4)CC3)nc1-2
InChIKey: VPTROEDHDNXYHP-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Partial agonist activity at recombinant human GPR55 expressed in HEK293 cells after 5 mins by xCELLigence assay
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 452.58, ALogP 3.71, HBA 7, HBD 0, PSA 59.83, QED 0.59
Compound (SMILES): Cc1c(F)cccc1[C@H]1COC(N)=N1
InChIKey: IOHOUWIYOVWGHV-SECBINFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.21, ALogP 1.52, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): N[C@H]1CC[C@H](N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIKey: ALHBJBCQLJZYON-ZQDZILKHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli BL21 (DE3) using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c2)cc1
InChIKey: ZBUQQUJRHVSUJI-CWBDRXANSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein assessed as reduction in release of p-nitroaniline after 10 to 120 mins by Michaelis-Menten equation analysis
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 580.05, ALogP 5.67, HBA 8, HBD 2, PSA 123.92, QED 0.22
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@@H](CCCCN)C(=O)N1CCN([C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)CC1
InChIKey: WCJDWNUHDMSTQS-QEHHYHKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1108.24
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@@H](CCCCN)C(=O)N(C)[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1c1ccccc1
InChIKey: JHGJAAPNOIHGDJ-XGUPMAOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1053.16
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@@H](CCCCN)C(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: LYMSQSXUWSVHEJ-AQSQZJRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1067.19
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@@H](CCCCN)CC(=O)N1CC[C@@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)C1
InChIKey: VTWPYQOXXLXWJD-OXSQTJFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1081.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CCN([C@@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]3c3ccccc3)CC2)C1=O
InChIKey: IYYPPYLIGSSILC-RQCIJDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1063.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)[C@@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]2c2ccccc2)C1=O
InChIKey: YCXVWJZSWBPGRO-UFRKFLGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 1008.08
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccccc3)C2)C1=O
InChIKey: MCUGZTRVJVPHRW-CRDWDMSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1022.11
Compound (SMILES): CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C
InChIKey: GXMFPDCIAWSZFR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full length recombinant GST-tagged human p38-alpha expressed in Escherichia coli
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 549.56, ALogP 5.98, HBA 7, HBD 5, PSA 134.06, QED 0.18
Compound (SMILES): CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1
InChIKey: URWCXPXBBITYLR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 269.14, ALogP 3.07, HBA 4, HBD 2, PSA 63.83, QED 0.88
Compound (SMILES): Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
InChIKey: PNMYJIOQIAEYQL-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to MTH1 in human K562 cells assessed as concentration required to achieve half of the maximal stabilization of protein at 54 degC after 60 mins by cellular thermal shift assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 295.17, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: VOIHJDKJPGOZPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activities of compounds disclosed herein were determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen Ltd., Paisley, UK). Recombinant, phosphorylated p38 MAPKγ (MAPK12: Invitrogen) was diluted in HEPES buffer, mixed with the test compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 μM) and ATP (100 μM) were added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific). The site-specific protease cleaves non-phosphorylated peptide only and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) for which high ratios indicate high phosphorylation and low rat
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 562.67, ALogP 7.21, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HBQMROYUNHRFSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 542.6 nM (pChEMBL 6.269999980926514)
Descriptors: MW 740.21, ALogP 7.54, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC(C)C)ccc2[nH]1
InChIKey: YTQNGAYMWNXHKS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.47, ALogP 3.87, HBA 6, HBD 2, PSA 93.31, QED 0.46
Compound (SMILES): CSc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: YJKLTUUIJIUZDP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 309.32, ALogP 4.14, HBA 4, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)(F)F)CC3)cn1
InChIKey: ICKPROJHWZPXBO-HWKANZROSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 441.46, ALogP 4.05, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COc1ccc(-c2cc3nc(N4C[C@@H](C)O[C@@H](C)C4)nc(N4CCOCC4)c3s2)cn1
InChIKey: QXCFZAXKERMQIV-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.56, ALogP 3.21, HBA 9, HBD 0, PSA 72.84, QED 0.61
Compound (SMILES): COc1ccc(CNc2cnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc3c2OC)cc1
InChIKey: VMHLMPVYAVHOLL-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 592.62, ALogP 6.01, HBA 8, HBD 2, PSA 111.67, QED 0.2
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc(OC3CCCNC3)cc2)cc2sccc21
InChIKey: BAJBBYYUVNGYKO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.59, ALogP 5.2, HBA 6, HBD 2, PSA 64.52, QED 0.4
Compound (SMILES): CCC(CC)Oc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC)cc1
InChIKey: ZFGMPVOPIDNVGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.03, ALogP 6.73, HBA 4, HBD 0, PSA 48, QED 0.33
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(Cc3cccc(CN(C)CC(C)C)c3)c(=O)n12
InChIKey: ULPOBFJXLIDZJG-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.69, ALogP 4.77, HBA 9, HBD 2, PSA 112.34, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: FTVDTOCHOBOLGR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Competitive inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 583.63, ALogP 3.76, HBA 10, HBD 3, PSA 164.22, QED 0.26
Compound (SMILES): COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](C#N)[C@@]1(C)C[C@H]2OCOC
InChIKey: AWRYXSTVVUNIQP-QCUZJPGCSA-N
Target: N+/K+ ATPase alpha-4/beta-1 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q64541
Assay: Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculovirus infected insect Sf9 cell membranes using [gamma-32P]ATP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of Na+, K+ and Mg2+ by liquid scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 553.69, ALogP 3.36, HBA 10, HBD 1, PSA 117.86, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1O
InChIKey: YJEOOALTTQPMKQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.48, ALogP 3.87, HBA 7, HBD 3, PSA 118.43, QED 0.37
Compound (SMILES): CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
InChIKey: ODEPLBNGMGYWQT-YRDDRJARSA-M
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 377.51, ALogP 3.02, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC(C)=CCCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZJGWPJWFIGEAFD-UHFFFAOYSA-J
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of recombinant rat GGTase1 expressed in Escherichia coli using GGDP as substrate measured after 2 hrs by dansyl-GCVLS dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.25, ALogP 1.25, HBA 5, HBD 4, PSA 145.77, QED 0.31
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIKey: ZEWKQKCTPFEECJ-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.41, ALogP 4.94, HBA 5, HBD 1, PSA 73.59, QED 0.7
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GXKLFRIHXYRVFR-YZNLMDIWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1461.76
Compound (SMILES): CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIKey: XTIUXFVWQDSKHY-HXUWFJFHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 519.67, ALogP 5.69, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): Cn1c(C(=O)Nc2cccc(OCc3ccncc3)c2)cc2sccc21
InChIKey: GXBHKOLQVFLATK-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): COc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: PJGCBELMRGKAMA-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 266.35, ALogP 2.08, HBA 5, HBD 1, PSA 65.21, QED 0.9
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1
InChIKey: ZIWFXQFVSGOWAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 514.68, ALogP 3.48, HBA 10, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cccnc3)cccc2cn1
InChIKey: QVYKIFPLCBUFIL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.34, ALogP 3.44, HBA 3, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: FABGVXWXZKTQBP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.67, ALogP 4.07, HBA 3, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): C[N+]12CCC[C@@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-DJDUHJHYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)C2)n1
InChIKey: CSRROEXIZXVOPU-HDICACEKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.48, ALogP 3.41, HBA 7, HBD 2, PSA 97.62, QED 0.49
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
InChIKey: RVNDFXJEYCICIV-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.44, ALogP 1.98, HBA 7, HBD 2, PSA 96.59, QED 0.7
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2C)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: OBMBOKPKGVZWTD-YVLHZVERSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 389.41, ALogP 3.62, HBA 6, HBD 2, PSA 93.31, QED 0.4
Compound (SMILES): CC[C@@H](CO)/N=C/c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: SZOYOCHRMSEEMG-AIHKSIKWSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.48, ALogP 2.77, HBA 7, HBD 3, PSA 95.04, QED 0.5
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CCc2ccc(F)cc2)CC4)cn1
InChIKey: UVEJVYCOPAJWGV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 474.54, ALogP 2.35, HBA 9, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccc(F)c1
InChIKey: DVLVMVAEIPBHRP-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 221.28, ALogP 1.6, HBA 1, HBD 2, PSA 39.12, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3nc[nH]c3n2)cc1
InChIKey: FUGRWXRQJGJIER-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using PKTPKKAKKL-NH2 as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 442.5, ALogP 4.08, HBA 6, HBD 3, PSA 126.65, QED 0.38
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCOC)c2cn1
InChIKey: BMGHOFGNTZXSPS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.5, ALogP 3.62, HBA 6, HBD 3, PSA 114.47, QED 0.46
Compound (SMILES): Cc1ncccc1Oc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: AIRVMUGRIFXGRE-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 343.43, ALogP 3.56, HBA 6, HBD 1, PSA 78.1, QED 0.79
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)C)CC4)c3)c(=O)n12
InChIKey: JSFPZUBRLYUNHU-IBGZPJMESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 542.71, ALogP 4.28, HBA 10, HBD 2, PSA 115.58, QED 0.36
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3C4CCC3COC4)cc2)cn1
InChIKey: MRSAAOGDVNDADH-RUDMXATFSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 429.52, ALogP 3.5, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(-c4ccccc4)c3)ccc21
InChIKey: FFGQCLBVJOIXHC-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.69, ALogP 5.27, HBA 6, HBD 1, PSA 64.6, QED 0.37
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OCCO)c2cn1
InChIKey: DZBOCRPNRAJTAP-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 409.45, ALogP 2.66, HBA 6, HBD 4, PSA 125.47, QED 0.48
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: SZGWCXWEHMZXGT-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: Q08369
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 318.38, ALogP 4.39, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CN1CCC(Oc2ccc(COc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIKey: BCPQOLODGAYAFW-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 475.61, ALogP 5.54, HBA 6, HBD 1, PSA 55.73, QED 0.38
Compound (SMILES): COC(=O)C1=C(Nc2cccc(OC)c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: YJJKADFKGSFBPI-SXGWCWSVSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 391.38, ALogP 3.01, HBA 7, HBD 2, PSA 102.54, QED 0.39
Compound (SMILES): Cc1cnccc1-c1c[nH]c(C(N)=O)c1C
InChIKey: LSZGQBKMSJOVAW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His-tagged human CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate after 30 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 215.26, ALogP 1.79, HBA 2, HBD 2, PSA 71.77, QED 0.8
Compound (SMILES): Cn1nc(-c2cnc(N)c(-c3ccc(N)nc3)n2)nc1C1(c2ccccc2)CC1
InChIKey: GLQVLTWBAQDETJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.45, ALogP 2.58, HBA 8, HBD 2, PSA 121.42, QED 0.55
Compound (SMILES): CNCc1nc2cc(-c3c[nH]nc3C)sc2c(=O)[nH]1.Cl.Cl
InChIKey: WIYVFLSTKHAXSL-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 275.34, ALogP 1.4, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1cccc(Br)c1
InChIKey: FETKBPWFUQWBPU-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.19, ALogP 2.22, HBA 1, HBD 2, PSA 39.12, QED 0.89
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KCFUTQRDQBDEGB-DPDBFVALSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1546.87
Compound (SMILES): CCCCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
InChIKey: GSVSLNMXNPUVQV-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 973.37, ALogP 11.8, HBA 7, HBD 12, PSA 275.29, QED 0.01
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2ccc(F)c(Cl)c2)cc1
InChIKey: OZIQPBCZSUTIRD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.06, ALogP 7.02, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): CCN1CCN(c2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: QLTMJJAAHXGJMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.64, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCNC5)ncnc43)C2)n1
InChIKey: ZXMTVNMUDAUCRW-GOOCMWNKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.47, ALogP 1.44, HBA 8, HBD 3, PSA 109.65, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2C1
InChIKey: ZTBMGHVZAZIFDV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 430.49, ALogP -0.08, HBA 10, HBD 1, PSA 131.84, QED 0.61
Compound (SMILES): Clc1ccc(CNCC2CCNCC2)cc1Cl
InChIKey: WQEKNMHUZGGWLV-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.21, ALogP 3.08, HBA 2, HBD 2, PSA 24.06, QED 0.88
Compound (SMILES): Cn1c(C(=O)Nc2ncccn2)cc2sccc21
InChIKey: CSWFOJHGZOBQJE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.31, ALogP 2.28, HBA 5, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): OCCN1CCN(c2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1
InChIKey: GVANUSPDJMCBIK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.85, ALogP 2.16, HBA 6, HBD 1, PSA 56.9, QED 0.78