lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O)c1cccc2ccccc12
InChIKey: CEGOSFADOUDZAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.9, ALogP 6.09, HBA 3, HBD 0, PSA 39.07, QED 0.33
Compound (SMILES): O=C(c1cn(Cc2ccc(Br)cc2)c2ccccc2c1=O)c1cccc2ccccc12
InChIKey: KRPGWNMOSRJJHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.35, ALogP 6.2, HBA 3, HBD 0, PSA 39.07, QED 0.29
Compound (SMILES): CCCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: LLJMTPSWZYCMHR-NSHDSACASA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.33, ALogP 0.23, HBA 5, HBD 3, PSA 93.17, QED 0.59
Compound (SMILES): CCCCCn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: IIHFQOHRJWWSRA-LBPRGKRZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.36, ALogP 0.62, HBA 5, HBD 3, PSA 93.17, QED 0.54
Compound (SMILES): O=C(c1cn(CCCc2ccccc2)c2ccccc2c1=O)c1cccc2ccccc12
InChIKey: YWPSQBUJKROFLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 417.51, ALogP 6.02, HBA 3, HBD 0, PSA 39.07, QED 0.32
Compound (SMILES): O=C(c1cn(CCC2CCCCC2)c2ccccc2c1=O)c1cccc2ccccc12
InChIKey: BXMADDLHAXPJCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.53, ALogP 6.36, HBA 3, HBD 0, PSA 39.07, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc3ccccc3c2)c(=O)c2ccccc21
InChIKey: CHTOWZXNJOSOFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.46, ALogP 5.58, HBA 3, HBD 0, PSA 39.07, QED 0.33
Compound (SMILES): CCCCCn1cc(C(=O)c2ccccc2)c(=O)c2ccccc21
InChIKey: IEVKXDBTVSPAJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.4, ALogP 4.42, HBA 3, HBD 0, PSA 39.07, QED 0.5
Compound (SMILES): CCCCCCn1cc(C(=O)c2ccc(OC)cc2)c(=O)c2ccccc21
InChIKey: DBWPGGNPDAWNOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 363.46, ALogP 4.82, HBA 4, HBD 0, PSA 48.3, QED 0.43
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
InChIKey: ZUFJRHNXKCTTSE-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.26, ALogP 1.62, HBA 6, HBD 4, PSA 125.45, QED 0.59
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc3c(c2)COC3)c(=O)c2ccccc21
InChIKey: YZISPPUCYKTSHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 361.44, ALogP 4.45, HBA 4, HBD 0, PSA 48.3, QED 0.48
Compound (SMILES): CCCCCn1cc(C(=O)c2c3ccccc3cc3ccccc23)c(=O)c2ccccc21
InChIKey: JPYYYYOTMCQCRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of human CB2 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.52, ALogP 6.73, HBA 3, HBD 0, PSA 39.07, QED 0.17
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: FIFLVFXOJCAQLR-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 462.81, ALogP 1.99, HBA 6, HBD 4, PSA 125.45, QED 0.55
Compound (SMILES): Cc1cn([C@@H]2CC[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: WWBJNCJRIKLDSI-FZMZJTMJSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.88, ALogP 3.18, HBA 5, HBD 3, PSA 88.15, QED 0.6
Compound (SMILES): Cc1cn([C@@H]2C=C[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: BYYDKJRNWJZFLB-FZMZJTMJSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 460.87, ALogP 2.96, HBA 5, HBD 3, PSA 88.15, QED 0.48
Compound (SMILES): CC(C)n1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: DSCXKBLEKKGFNS-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 240.31, ALogP 0.01, HBA 5, HBD 3, PSA 93.17, QED 0.62
Compound (SMILES): CC(C)Cn1cnc(C[C@H](NCCN)C(=O)O)c1
InChIKey: MLBDFQDXKAYTON-NSHDSACASA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.33, ALogP 0.08, HBA 5, HBD 3, PSA 93.17, QED 0.61
Compound (SMILES): NCCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIKey: RZHAWQYSDSVTHN-AWEZNQCLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 288.35, ALogP 0.48, HBA 5, HBD 3, PSA 93.17, QED 0.66
Compound (SMILES): NCCN[C@@H](Cc1cn(CCc2ccccc2)cn1)C(=O)O
InChIKey: KIBISFXBVFKORC-HNNXBMFYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.38, ALogP 0.67, HBA 5, HBD 3, PSA 93.17, QED 0.63
Compound (SMILES): NCCN[C@@H](Cc1cn(CC2CCC2)cn1)C(=O)O
InChIKey: BYGNYBXYEDTEJQ-LBPRGKRZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 266.35, ALogP 0.23, HBA 5, HBD 3, PSA 93.17, QED 0.63
Compound (SMILES): NCCN[C@@H](Cc1cn(CCCO)cn1)C(=O)O
InChIKey: RCYDGVHMVIQVSF-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 256.31, ALogP -1.19, HBA 6, HBD 4, PSA 113.4, QED 0.44
Compound (SMILES): CCCn1cnc(CC(CCCN)C(=O)O)c1
InChIKey: OTDGPKRCQXSTPV-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 239.32, ALogP 1.28, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): CCCn1cnc(C[C@H](CCCN)C(=O)O)c1
InChIKey: OTDGPKRCQXSTPV-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of active form of human recombinant TAFI assessed as substrate turnover every 15 seconds for 30 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 239.32, ALogP 1.28, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)c3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: TVLXILQUDKDOIC-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 345.36, ALogP -0.08, HBA 6, HBD 3, PSA 113.42, QED 0.72
Compound (SMILES): Cc1cn(COCCNC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIKey: JNNRTSXRNVBUSR-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 436.84, ALogP 2.48, HBA 5, HBD 3, PSA 88.15, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)N[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O
InChIKey: VRWFBBVLOZVJSR-FPFRMEQLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 535.54, ALogP -3.04, HBA 14, HBD 7, PSA 227.69, QED 0.16
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIKey: GKEHVJFBPNPCKI-RNJXMRFFSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
InChIKey: PYWLBQPICCQJFF-RNJXMRFFSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP -1.55, HBA 6, HBD 3, PSA 110.34, QED 0.58
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: INQLNSVYIFCUML-QZTLEVGFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(I)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: KVCSYIPVHMGXAI-AGNFHCMRSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 795.36, ALogP -1.7, HBA 19, HBD 8, PSA 327.27, QED 0.06
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(-c6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: YGIQEHVCBQDIFM-SUEUTJKSSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 745.56, ALogP -0.64, HBA 19, HBD 8, PSA 327.27, QED 0.08
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: JAXINIIQXMIHPV-AGNFHCMRSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 684.47, ALogP -2.72, HBA 20, HBD 9, PSA 353.29, QED 0.09
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(Nc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: CWJGUAAGYGJUQK-SLUHICMISA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 760.57, ALogP -0.56, HBA 20, HBD 9, PSA 339.3, QED 0.08
Compound (SMILES): CCCn1cnc(C[C@@H](CCCN)C(=O)O)c1
InChIKey: OTDGPKRCQXSTPV-SNVBAGLBSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 239.32, ALogP 1.28, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: SVNOLUZFFOUIBF-RPOHOCHISA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 774.6, ALogP -0.69, HBA 20, HBD 9, PSA 339.3, QED 0.07
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(NCCc6ccccc6)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: QLYRXWWSIKZTOZ-JCNQHCNQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 788.63, ALogP -0.65, HBA 20, HBD 9, PSA 339.3, QED 0.07
Compound (SMILES): C#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: HEAVMQXEGULBJC-IIFVUBOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 693.48, ALogP -2.32, HBA 19, HBD 8, PSA 327.27, QED 0.08
Compound (SMILES): C=Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: HMZUVDKSKNUHJU-IIFVUBOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 695.5, ALogP -1.66, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](c5nc(C(N)=O)cs5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1
InChIKey: VWGKSBAVRZYWGP-IIFVUBOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 697.51, ALogP -1.74, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: AMYUZLUBFKOUEX-JKWAKEATSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 645.45, ALogP 0.32, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)nc(-c5ccccc5)nc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: NQFZDJMITHLHES-VUZJQGPZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 721.55, ALogP 1.99, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@@H](O)[C@H]3O)c2n1
InChIKey: JGKVLOVOUVLRSP-DFOYNDKMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH type 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 673.51, ALogP 0.89, HBA 16, HBD 6, PSA 268.13, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@@H]1[C@@H]2O
InChIKey: GHKDRNDFVCEETA-KYAGDKKUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.26, ALogP -1.57, HBA 9, HBD 3, PSA 128.54, QED 0.6
Compound (SMILES): CNC(=O)[C@@]12CO[C@@H]([C@H](n3cnc4c(N)ncnc43)O1)[C@@H]2O
InChIKey: VBVGJRLHEBKTMG-OWMSVYEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.28, ALogP -1.82, HBA 9, HBD 3, PSA 137.41, QED 0.59
Compound (SMILES): OC[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: HDNRZMZGFPIXML-NONVJHHQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.28, ALogP 1.06, HBA 9, HBD 3, PSA 114.55, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: UGIIBMBGKBEFDF-AHMDFLBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.3, ALogP 0.82, HBA 9, HBD 3, PSA 123.42, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CN[C@@H]1[C@@H]2O
InChIKey: BTFLGXGCFRVEPF-ZGUVBZSNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP -2, HBA 9, HBD 4, PSA 131.34, QED 0.5
Compound (SMILES): CNC(=O)[C@@]12CN[C@@H]([C@H](n3cnc4c(N)ncnc43)O1)[C@@H]2O
InChIKey: UUYOUVMXXJXTSP-HIIXZRBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.3, ALogP -2.25, HBA 9, HBD 4, PSA 140.21, QED 0.49
Compound (SMILES): OC[C@@]12CN[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: JIAPKIWZYOTZQP-KBEZCGTCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.29, ALogP 0.64, HBA 9, HBD 4, PSA 117.35, QED 0.38
Compound (SMILES): CNC(=O)[C@@]12CN[C@@H]([C@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)O1)[C@@H]2O
InChIKey: DXZPRFRRCBFUQL-DLHOMVGQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.32, ALogP 0.39, HBA 9, HBD 4, PSA 126.22, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1O
InChIKey: OZIJVETXFNJQSZ-BSFVXNEUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.3, ALogP -1.57, HBA 9, HBD 3, PSA 137.41, QED 0.62
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: OATZXEKAXIIRDK-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.29, ALogP 1.31, HBA 9, HBD 3, PSA 114.55, QED 0.44
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](OC)[C@@H]1O
InChIKey: ZYVFEGHLNPDSHB-NXEZDXNNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor after 15 to 30 mins
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 524.32, ALogP 1.06, HBA 9, HBD 3, PSA 123.42, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: YICNJKARNVERTG-LNMMVMNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.8, ALogP 1.43, HBA 7, HBD 6, PSA 165.89, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: DSXQNAAVJJDPAE-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 756.9, ALogP 0.36, HBA 9, HBD 8, PSA 224.09, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IBGXJQBCQGQXFQ-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 833, ALogP 2.28, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: IGBSCAPBRUMDPX-LNMMVMNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 670.81, ALogP 2.04, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SCPWCPHTILIICX-WDBFUDDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 817.99, ALogP 2.77, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XEGINLDCVLRGAF-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 698.87, ALogP 2.66, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: DXHKHOXQSUXNEN-GFDXZYJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 846.04, ALogP 3.39, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: LNTFQJPSSNUIAA-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 784.91, ALogP 0.97, HBA 9, HBD 7, PSA 232.37, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJEUERNNQHNSKG-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta-opioid receptor transfected in HN9.10 cells after 3 hrs
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: JITODBYUQIXPEO-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.6, ALogP 5.68, HBA 4, HBD 3, PSA 67.43, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)Nc1cnc2ccccc2c1
InChIKey: ULIPYSGEVHHKMB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.55, ALogP 4.56, HBA 5, HBD 3, PSA 80.32, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CCCCCS)NC(=O)OC(C)(C)C
InChIKey: FYJYSSQDWGZNHS-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.51, ALogP 3.28, HBA 4, HBD 3, PSA 67.43, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NKBMBTJJIYPODH-XDHFQJGLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.62, ALogP 4.45, HBA 4, HBD 3, PSA 67.43, QED 0.41
Compound (SMILES): N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: BNEXTTBMNDFSSZ-NSHDSACASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 244.4, ALogP 1.86, HBA 3, HBD 3, PSA 55.12, QED 0.47
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccccc1
InChIKey: IKSCZYXAUUPGHW-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 348.51, ALogP 3.33, HBA 3, HBD 3, PSA 58.2, QED 0.47
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1
InChIKey: JYRNZXYEKQYJDP-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.96, ALogP 3.99, HBA 3, HBD 3, PSA 58.2, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: FGEXLQKMIJWUIY-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.44, ALogP 2.55, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NVEOTSPQRXNTEA-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.43, ALogP 3.13, HBA 3, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(CO)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: YFJMWUCZDQRYEZ-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.44, ALogP 1.01, HBA 4, HBD 4, PSA 78.43, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: WGTWQHQAJDQPEW-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.52, ALogP 2.47, HBA 5, HBD 2, PSA 89.95, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: CSQHTINQZNDANL-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 328.52, ALogP 3.07, HBA 3, HBD 3, PSA 58.2, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: CBRFYHIFCHDUDU-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 343.54, ALogP 3, HBA 3, HBD 4, PSA 70.23, QED 0.4
Compound (SMILES): CC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: VXMHHEQJZJBMRW-AWEZNQCLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.61, ALogP 3.17, HBA 3, HBD 4, PSA 53.16, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: JTOYXAPQCNRTSP-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 302.44, ALogP 2.26, HBA 4, HBD 3, PSA 67.43, QED 0.48
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OC1CCCCC1
InChIKey: FCXNEJOVTQTYLD-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 370.56, ALogP 3.96, HBA 4, HBD 3, PSA 67.43, QED 0.42
Compound (SMILES): O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)OCc1ccccc1
InChIKey: TYBDKDNZVXAQGQ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.54, ALogP 3.83, HBA 4, HBD 3, PSA 67.43, QED 0.43
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: VUFJIPWRAIIGQA-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 390.51, ALogP 3.05, HBA 4, HBD 1, PSA 77.92, QED 0.75
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PMSJHLLBCDOJAE-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.43, ALogP 1.94, HBA 5, HBD 2, PSA 99.6, QED 0.56
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NKCMINBLFYGDJZ-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 2.52, HBA 4, HBD 1, PSA 87.57, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(N(C)C)cc1
InChIKey: BXSPGECKGKAUCR-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 406.51, ALogP 1.87, HBA 6, HBD 2, PSA 102.84, QED 0.51
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YJBLORWBSQLNFW-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.44, ALogP 1.71, HBA 7, HBD 2, PSA 142.74, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: NSDMBIOAMTZMED-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.49, ALogP 2.76, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: GYLCNFGXAVLQBI-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 409.48, ALogP 3.34, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCI)cc1
InChIKey: KJOVWWTWOVUHSB-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.4, ALogP 3.22, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCI)cc1
InChIKey: REIYGWGAFRRHED-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 517.39, ALogP 3.8, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIKey: PUBARVPHTAEUJQ-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.48, ALogP 2.15, HBA 6, HBD 2, PSA 108.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: YVCXCHMORKNFGU-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2F)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SZTBUYMVXLGMJO-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: DFWYBNIMFAUWSX-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: UEVLLYXFWPWEDN-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BUEVFADAMKTXGD-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.46, ALogP 1.95, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(F)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: JOIDQCSRISGBOH-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 396.44, ALogP 2.53, HBA 5, HBD 1, PSA 96.8, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SFWRCXWXHAIKBP-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 472.36, ALogP 2.57, HBA 6, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)O)C(C)C)cc1
InChIKey: SAQZCMSCRMAPLW-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 457.35, ALogP 3.15, HBA 5, HBD 1, PSA 96.8, QED 0.61
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: JMGUSOLCNQVZCT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: ZOCADHRNWNJARU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.72, ALogP 3.84, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIKey: JZPONCMNBSEYQW-CQTOTRCISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]E2 from human ERalpha ligand binding domain
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 556.63, ALogP 7.94, HBA 3, HBD 0, PSA 53.33, QED 0.24
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C4=CCCO[C@@H]4C3)CCC[C@]12C
InChIKey: LFHQKMQIKUQKFP-AXTYTXPQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of 1-alpha,25-dihydroxyvitamin from rat recombinant VDR
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.68, ALogP 6.5, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): C[C@H](CCCC(C)(C)O)C1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C4=CCCO[C@@H]4C3)CCC[C@]12C
InChIKey: LFHQKMQIKUQKFP-LEFHVFSQSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of 1-alpha,25-dihydroxyvitamin from rat recombinant VDR
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.68, ALogP 6.5, HBA 3, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: XHYQJTGLPJMMEB-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: XHYQJTGLPJMMEB-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: OGULMRQWNAMFPB-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Brc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: OGULMRQWNAMFPB-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CTEXEGJEPMPRDM-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: GPXAWLDGWSBLKM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: GPXAWLDGWSBLKM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: IBEGQZNIXSCPIN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: IBEGQZNIXSCPIN-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1C
InChIKey: ZTWHVRXLTQENEO-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@H]3CNC[C@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@@H]3CNC[C@@H]32)cc1C#N
InChIKey: GFWJLYRXGZZZLE-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@H]3CNC[C@H]32)cn1
InChIKey: RZYCOPGGQSSESS-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@@H]3CNC[C@@H]32)cn1
InChIKey: RZYCOPGGQSSESS-CBAPKCEASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: GCTVZTULKNGORX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CNC[C@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@@H]3CNC[C@@H]32)cnc1Cl
InChIKey: IWMPNPIMHCIYMC-RCOVLWMOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: HVFLBNZQPHSBRQ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71