lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: GAAPWVDCWFBJJR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.4, ALogP 4.05, HBA 5, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12
InChIKey: CWTWMAPTTBKMQQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.52, ALogP 4.46, HBA 6, HBD 2, PSA 93.79, QED 0.43
Compound (SMILES): Cn1c2cc(-c3ccc(O)cc3)ccc2c2ncnc(N)c21
InChIKey: QAJLFPHEWNNGKQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.33, ALogP 3.08, HBA 5, HBD 2, PSA 76.96, QED 0.56
Compound (SMILES): Cn1c2cc(-c3cccc(C(N)=O)c3)ccc2c2ncnc(N)c21
InChIKey: WECLRUHSWXNMLC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.35, ALogP 2.47, HBA 5, HBD 2, PSA 99.82, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1N
InChIKey: AVCKKAMWFINFOA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC-2 (unknown origin) using (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 354.45, ALogP 3.77, HBA 4, HBD 4, PSA 110.24, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PNRVAHOSWLWYPO-QJUVDKAYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 690.78, ALogP 5.23, HBA 11, HBD 7, PSA 220.51, QED 0.05
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccnc2ccccc12
InChIKey: KDFQIICGIIYXMB-GNKBHMEESA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.45, ALogP 7.4, HBA 2, HBD 0, PSA 16.13, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1c[nH]c2ccccc12
InChIKey: FVPRTPRXRXZWDJ-LSQMVHIFSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.44, ALogP 7.34, HBA 1, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccncc3)ccc12
InChIKey: FMCSVWYLYHUFEL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): NC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: UZLVLEJMLNUUKU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 335.39, ALogP 3.58, HBA 5, HBD 3, PSA 106.92, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: XKNKSXHITXPWPU-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 363.45, ALogP 4.24, HBA 5, HBD 3, PSA 92.93, QED 0.51
Compound (SMILES): Cn1c2cc(-c3ccc(NC=O)cc3)ccc2c2ncnc(N)c21
InChIKey: PRSJIAVGJIJEJL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.35, ALogP 2.94, HBA 5, HBD 2, PSA 85.83, QED 0.57
Compound (SMILES): CCCCCCCCCCC[C@]1(CO)CCCC(=O)O[C@](CO)(CCCCCCCCCCC)CCCC(=O)O1
InChIKey: OTCVHAIYZWVNGN-KKLWWLSJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT-2 using fluor de Lys as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 568.88, ALogP 8.73, HBA 6, HBD 2, PSA 93.06, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: XIKKSUTXFFVDEF-KKTLUXFMSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT-2
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 670.93, ALogP 10.79, HBA 6, HBD 3, PSA 111.9, QED 0.06
Compound (SMILES): Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=N[C@H](CS1)c1nc-2c(C)o1
InChIKey: YVSQVYZBDXIXCC-MRXNPFEDSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.51, ALogP 5.77, HBA 16, HBD 0, PSA 194.57, QED 0.21
Compound (SMILES): Cc1oc2nc1-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C(=O)N[C@H](CS)c1nc-2c(C)o1
InChIKey: ASTRVPMXAPHRPU-MRXNPFEDSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.53, ALogP 4.94, HBA 16, HBD 2, PSA 211.31, QED 0.24
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCNC(=N)N)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIKey: CSSSFZQRFWHEKK-HOTGVXAUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 742.71, ALogP 2.84, HBA 16, HBD 8, PSA 338.18, QED 0.06
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc(n2)-c2coc1n2
InChIKey: GFOKPRHABUNOTO-LBPRGKRZSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 597.5, ALogP 4.52, HBA 16, HBD 2, PSA 237.33, QED 0.27
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: HGDCMADSQGQRPQ-SKPFHBQLSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.41, ALogP 6.58, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cc(C)on1
InChIKey: WKNXZUINXIXXGC-ZJOUEHCJSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 415.38, ALogP 6.15, HBA 3, HBD 0, PSA 29.27, QED 0.56
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: FTMDWWFQMQJEKJ-FUDKSRODSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 428.39, ALogP 6.99, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: OPJZVCVVRSRNPP-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of lithium dodecyl sulphate-stimulated ROS generation preincubated for 15 mins followed by lithium dodecyl sulphate challenge by cell-free assay in presence of NADPH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.41, ALogP 6.84, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccs1
InChIKey: GXTLCDIQINFHFF-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of lithium dodecyl sulphate-stimulated ROS generation preincubated for 15 mins followed by lithium dodecyl sulphate challenge by cell-free assay in presence of NADPH
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3ccc(Cl)c(Cl)c3)cccc12
InChIKey: VDDOYZHUPMVKNZ-ONTIZHBOSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.37, ALogP 7.15, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3cccnc3)cccc12
InChIKey: HCKMEAMVQITGLZ-ZJOUEHCJSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of Nox5 expressed in HEK cells assessed as inhibition of PMA/ionomycin-induced superoxide generation by L-012 chemiluminescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 5.24, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: IJCLLFSQOMIXGM-JCGRVDTESA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.5, ALogP 8.79, HBA 3, HBD 0, PSA 21.7, QED 0.31
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: FCRYRXHPYYDEHM-KLJDGLGGSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.5, ALogP 9.06, HBA 1, HBD 0, PSA 3.24, QED 0.3
Compound (SMILES): C=C1C(=O)O[C@@H](CCC)[C@@H]1C(=O)O
InChIKey: SRQUTZJZABSZRQ-NKWVEPMBSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of human GCN5
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 184.19, ALogP 0.97, HBA 3, HBD 1, PSA 63.6, QED 0.52
Compound (SMILES): CCNC(=S)SSC(=S)NCC
InChIKey: AMFIBVNSEBYBAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of JMJD2A (unknown origin) using ARK(me3)STGGK peptide as substrate preincubated for 1 to 30 mins followed by substrate addition by MALDI-TOF/MS analysis
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 240.44, ALogP 2.16, HBA 4, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: RGOFIFHQAOWKKW-HWFADAJJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human full length GST-tagged MDM2 expressed in Escherichia coli TG1 after 15 mins by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1558.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MWPPEGDTBLUYFE-RNXBIMIWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin)
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1940.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IAOFKRFVYOFYTI-KEQPWATNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 binding to MDM2 (unknown origin) after 30 mins by SPR analysis
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1427.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)O
InChIKey: SXLWWOLTZGYRCF-GGSWTDISSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (25 to 109) (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1950.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MRQDWDIJTZRBOJ-DVDFEGPYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1384.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)NC(=O)[C@H](Cc1cccc(Cl)c1Cl)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: JPEZCSDZKVWGNN-BBVCEQHHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1566.73
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(C)(=O)=O
InChIKey: CPSMRACROQFVFP-ZOBUZTSGSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 4.61, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: GZMCRXQGKJRDGQ-ONTIZHBOSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of full length human NOX5 transfected in HEK cells assessed as inhibition of ionomycin-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.43, ALogP 6.18, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3C)cnc2[nH]1
InChIKey: NSRFIEYUXOOISZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 309.33, ALogP 2.91, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3C(F)(F)F)cnc2[nH]1
InChIKey: SIUOVOCGMYQPIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 363.3, ALogP 3.62, HBA 4, HBD 2, PSA 84.08, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(N)=O)CC1
InChIKey: GXBCYNLXKSUPBH-RCWIFLETSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli BL21 Rosetta (DE3) after 10 mins by isothermal titration calorimetry
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1175.31
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: DFSDBFJUWANYES-RLUWCVMFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (17 to 125) by fluorescence polarization assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2109.47
Compound (SMILES): O=C(O)C1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by ELISA
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1
InChIKey: QGSUJFJNIKHZDK-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length GST-tagged CARM-1 (unknown origin) expressed in Spodoptera frugiperda cells using histone H3 and tritiated-SAM as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 495.47, ALogP 4.05, HBA 7, HBD 3, PSA 127.65, QED 0.33
Compound (SMILES): NC1CC1c1c(F)cc(F)cc1OCc1ccccc1
InChIKey: VVSJLRMJULMXFW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD-1 (unknown origin)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(=O)NCCCNC(=O)c2ccc(O)c3ncccc23)cc1
InChIKey: SZBSPSRPLBIUIJ-UVHRDVFNSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of FBXL11 (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 890.04, ALogP 3.08, HBA 12, HBD 8, PSA 286.97, QED 0.02
Compound (SMILES): O=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br
InChIKey: DZJWVPHWQSPJDD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.26, ALogP 4.5, HBA 2, HBD 3, PSA 73.57, QED 0.48
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(F)cccc3OC)cnc2[nH]1
InChIKey: FCDMJPPRJSFFRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 343.31, ALogP 2.75, HBA 5, HBD 2, PSA 93.31, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: PBBBHBNSQSQAOY-DILGIRFJSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 665.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: WXSBJLWLFBBGKF-LSQMVHIFSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 531.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: UCRIGFMMGLHGLL-WXCTUJBXSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 715.7
Compound (SMILES): CC(C)(C)C[C@H]1C[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12
InChIKey: YALVITMUEURDLJ-KJGFABNNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competitive binding affinity to human recombinant MDM2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.49, ALogP 5.04, HBA 4, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): CCNCCCCCCCCCCCCCCCCNC/C=C/CNCCCCCCCCCCCCCCCCNCC
InChIKey: NBIDWPLNAOGZBP-JEIPZWNWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His-6-tagged full length human LSD-1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate by Western blotting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 621.14, ALogP 10.86, HBA 4, HBD 4, PSA 48.12, QED 0.04
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: OEYPDGZCSFPTBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.19, ALogP 3.36, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(Cl)cccc3Cl)cnc2[nH]1
InChIKey: INHKTKGJEIKALZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.19, ALogP 3.91, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): COC(=O)c1cc2cc(NC(=O)c3c(C)cccc3Cl)cnc2[nH]1
InChIKey: UVFLAWMNLLGDNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 343.77, ALogP 3.56, HBA 4, HBD 2, PSA 84.08, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnccn1)B(O)O
InChIKey: RMFKLORSJSUOQK-YCVJPRETSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 581.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B1O[C@@H]2[C@H]3CC[C@H](C3(C)C)[C@]2(C)O1
InChIKey: RQIWQYUIRUJXFC-DILGIRFJSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 681.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: SQZHZWUWEIEQQF-LSQMVHIFSA-N
Target: Proteasome subunit beta type-7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99436
Assay: Inhibition of trypsin-like activity of proteasome beta7 subunit (unknown origin)
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 547.42
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
InChIKey: RKKFQJXGAQWHBZ-YVLHZVERSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.87, ALogP 4.1, HBA 6, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): O=C(Nc1c(-c2ccc(O)c(O)c2)oc2ccccc2c1=O)c1ccc(O)c(O)c1
InChIKey: KOQFJLOLHWBWMH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human U937 cells by TRAP assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 405.36, ALogP 3.53, HBA 7, HBD 5, PSA 140.23, QED 0.33
Compound (SMILES): CN(C)CCCNC(=O)c1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: CYOZJGAFKCEXBD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.33, ALogP 3.26, HBA 4, HBD 3, PSA 90.12, QED 0.49
Compound (SMILES): COCc1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1
InChIKey: ZWXCSTVTBKAEAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.21, ALogP 3.72, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): O=C(Nc1cnc2[nH]c(CO)cc2c1)c1ccccc1Br
InChIKey: AHDMPEPNBHGIGD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 346.18, ALogP 3.07, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): Nc1ccccc1-c1ccc2c(c1)sc1c(N)ncnc12
InChIKey: WMTOSEWTERVZQM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.37, ALogP 3.68, HBA 5, HBD 2, PSA 77.82, QED 0.52
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccccc3O)ccc12
InChIKey: UIZXBUVQPBXSMS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.35, ALogP 3.8, HBA 5, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(NC=O)c3)ccc12
InChIKey: GKSRMGJFURDBHH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 320.38, ALogP 3.66, HBA 5, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: KOYLEIRRBPUMKB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.4, ALogP 4.05, HBA 5, HBD 2, PSA 80.9, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccnc3)ccc12
InChIKey: YHNCDDPYFXQDBW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CC(C)NC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: RTWNTZHTOCVSLV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.47, ALogP 4.62, HBA 5, HBD 3, PSA 92.93, QED 0.49
Compound (SMILES): CC(C)CNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: HNOALWUCQBHMIA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.5, ALogP 4.87, HBA 5, HBD 3, PSA 92.93, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)sc1c(N)ncnc12
InChIKey: LDFHVGBVDSPPRI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 370.46, ALogP 3.47, HBA 6, HBD 2, PSA 97.97, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccccc3Cl)ccc12
InChIKey: PKRLXOGRJPSIDK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.8, ALogP 4.75, HBA 4, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)sc1c(N)ncnc12
InChIKey: RQUJYHMCJKNYGW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.38, ALogP 4.1, HBA 5, HBD 1, PSA 61.03, QED 0.61
Compound (SMILES): Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: TVFPLYRHEPCCED-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 292.37, ALogP 3.68, HBA 5, HBD 2, PSA 77.82, QED 0.52
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccc(O)cc3)ccc12
InChIKey: AIRFZKOKTCGCBB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.35, ALogP 3.8, HBA 5, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: UKIGYIOLELFRSV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 370.46, ALogP 3.47, HBA 6, HBD 2, PSA 97.97, QED 0.58
Compound (SMILES): CN1CCN(CCNC(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1
InChIKey: CXLPDGYFPSRUKW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.6, ALogP 3.46, HBA 7, HBD 3, PSA 99.41, QED 0.42
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(NC(=O)N4CCCC4)c3)ccc12
InChIKey: NXEVMWHFSSQBGY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 389.48, ALogP 4.72, HBA 5, HBD 2, PSA 84.14, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]1CC(=O)O
InChIKey: HMHPAFJEDLYRGO-DZSWIPIPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 receptor expressed in HEK cells
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H]1CC(=O)O
InChIKey: HMHPAFJEDLYRGO-CVYQJGLWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 receptor expressed in HEK cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 159.14, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): Cl.N[C@]1(C(=O)O)C[C@H]1Cc1nsnc1O
InChIKey: LMDKZMGPXHHZST-ASWTZPABSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist activity at human mGluR1 receptor expressed in HEK cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 215.23, ALogP -0.41, HBA 6, HBD 3, PSA 109.33, QED 0.63
Compound (SMILES): N=C(N)NCC[C@H]1C[C@@]1(N)C(=O)O
InChIKey: SJCQOUKXTRRVOR-FFWSUHOLSA-N
Target: G-protein coupled receptor family C group 6 member A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K4Z6
Assay: Binding affinity to mouse GPRC6A expressed in human tsA201 cells coexpressing GalphaqG66D
Measurement: Ki = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 186.22, ALogP -1.34, HBA 3, HBD 5, PSA 125.22, QED 0.27
Compound (SMILES): Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: UCJBWPUKKCVTNC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 292.37, ALogP 3.68, HBA 5, HBD 2, PSA 77.82, QED 0.52
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(O)c3)ccc12
InChIKey: RZMHZXFSJOHYAS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 293.35, ALogP 3.8, HBA 5, HBD 2, PSA 72.03, QED 0.56
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(Cl)c3)ccc12
InChIKey: PNCBSFRSASPYKQ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.8, ALogP 4.75, HBA 4, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: CIKITLDYDVYQSY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 307.38, ALogP 4.1, HBA 5, HBD 1, PSA 61.03, QED 0.61
Compound (SMILES): NC(=O)c1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: ODFDSYDDBKIPGW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 320.38, ALogP 3.19, HBA 5, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccc(-c4nn[nH]n4)cc3)ccc12
InChIKey: RCRWTIZENSGXEB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.39, ALogP 3.27, HBA 7, HBD 2, PSA 106.26, QED 0.51
Compound (SMILES): CN1CCN(C(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1
InChIKey: OYYKGCKVVURSQO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.53, ALogP 3.87, HBA 6, HBD 2, PSA 87.38, QED 0.52
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCO)c3)ccc12
InChIKey: VYDHMSUMFPZRHL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.43, ALogP 2.82, HBA 6, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1)C(N)=O
InChIKey: VYEICOPPQCHSRF-SNVBAGLBSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 391.46, ALogP 2.7, HBA 6, HBD 3, PSA 123.99, QED 0.49
Compound (SMILES): COc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: YJTCYKKMMVLKHB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.38, ALogP 4.1, HBA 5, HBD 1, PSA 61.03, QED 0.61
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1
InChIKey: IWAGHIAOERSNDT-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 320.38, ALogP 3.19, HBA 5, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)O)c3)ccc12
InChIKey: JWTIQYWAJIBSNN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.36, ALogP 3.79, HBA 5, HBD 2, PSA 89.1, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: RLCURGYYIWJOMO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 355.44, ALogP 3.5, HBA 6, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3ccc(CO)cc3)ccc12
InChIKey: URUIFEAMAXWLOU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 307.38, ALogP 3.59, HBA 5, HBD 2, PSA 72.03, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIKey: PFVIUHOTEJGZHI-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 302.36, ALogP 3.97, HBA 5, HBD 1, PSA 75.59, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12
InChIKey: WHUBHFOPVAPFDR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.52, ALogP 2.68, HBA 7, HBD 2, PSA 110.44, QED 0.5
Compound (SMILES): Nc1ncnc2c1sc1cc(-c3cccc(C(=O)N4CCOCC4)c3)ccc12
InChIKey: OBYKHWMPAUTOMT-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by Transcreener assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.47, ALogP 3.57, HBA 6, HBD 1, PSA 81.34, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1
InChIKey: XFBZAGGLERWKQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC-1 (unknown origin) using (FAM)-labeled acetylated peptide as substrate after 17 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): CC(C)C[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RRTBHYJKYDWRDY-MYSYHGOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 627.83, ALogP 3.8, HBA 7, HBD 6, PSA 165.67, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RRTBHYJKYDWRDY-IIZANFQQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 627.83, ALogP 3.8, HBA 7, HBD 6, PSA 165.67, QED 0.17
Compound (SMILES): CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: UXMAYVMTBZDBGV-MZBLVXSRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey renin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 662.85, ALogP 1.19, HBA 8, HBD 6, PSA 185.98, QED 0.15
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MGPPGHOYFKVPCB-YIZWONDUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocortin 4 receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 983.14, ALogP -0.83, HBA 11, HBD 13, PSA 375.89, QED 0.04
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
InChIKey: MNIQOVCTZZATAK-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 637.87, ALogP 3.97, HBA 6, HBD 6, PSA 156.44, QED 0.16
Compound (SMILES): CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: BAOZWCQPDXWGKQ-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 627.83, ALogP 3.65, HBA 7, HBD 6, PSA 165.67, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC1C=NC=N1)NC(=O)OC(C)(C)C
InChIKey: SFNAXFBFWDPHII-PILRVMHYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 617.79, ALogP 2.42, HBA 9, HBD 6, PSA 190.39, QED 0.17
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIKey: NMGFFMKFCXDCLL-KGZUAYNTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.73, ALogP 2.57, HBA 7, HBD 6, PSA 165.67, QED 0.22
Compound (SMILES): CC(C)CC[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RLQYVIBTMGXQBU-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity was tested against purified human renal renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 571.76, ALogP 3.9, HBA 6, HBD 5, PSA 145.44, QED 0.22