lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: HMRNJHOQCVYXOS-SLDJZXPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1788.18
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: QMZBIGQHJJWRFH-WAFQDQOASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1691.06
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BCUSHUCVUGCCGU-YCBNYLJOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1835.2
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: DOOZILOLHOKUGO-PKOBYXMFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.48, ALogP 1.07, HBA 7, HBD 3, PSA 129.06, QED 0.47
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: WLCVFIFUKJWBRL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 571.12, ALogP 5.71, HBA 5, HBD 2, PSA 91.92, QED 0.16
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: GUUFVYCRQBZPLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 585.15, ALogP 6.1, HBA 5, HBD 2, PSA 91.92, QED 0.14
Compound (SMILES): O=Cc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QUHYSEXPVMHMFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.34, ALogP 3.34, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ICRUULDJFREPHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.35, ALogP 2.63, HBA 6, HBD 1, PSA 99.58, QED 0.6
Compound (SMILES): NC(C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1
InChIKey: XBNQSGNMSNMDCQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 469.05, ALogP 4.08, HBA 5, HBD 2, PSA 61.6, QED 0.49
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: FBDONGLUIBISOI-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 568.19, ALogP 3.85, HBA 6, HBD 3, PSA 90.7, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2c[nH]cn2)c2cccc(NC(C)=O)c2)cc1
InChIKey: WVBJPZMHENFGRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 483.62, ALogP 4.75, HBA 4, HBD 3, PSA 90.12, QED 0.45
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccccn2)cc1
InChIKey: GOGHNXCDTHQGMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.55, ALogP 5.05, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CC(=O)N2)cc(C)c1C
InChIKey: FJWHUGCBAPHOSB-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 538.03, ALogP 4.95, HBA 8, HBD 3, PSA 126.33, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(CO)cc2)cc1
InChIKey: DTNSHYLHWVMASK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.59, ALogP 5.15, HBA 4, HBD 2, PSA 65.71, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccsc2)c2ccc(CO)cc2)cc1
InChIKey: JNOAWYAGILVDHC-QPVQHMNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.65, ALogP 5.62, HBA 4, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: XRXAKCDQCGISNT-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 568.19, ALogP 3.67, HBA 6, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccsc2)c2cnccn2)cc1
InChIKey: WJCSZQOVHKHKTF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.6, ALogP 4.92, HBA 5, HBD 1, PSA 58.12, QED 0.59
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QHUQHHJZWPTKAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.64, ALogP 4.31, HBA 5, HBD 2, PSA 105.64, QED 0.5
Compound (SMILES): c1ccc(Oc2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: XIULEDQKPVUSNS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 315.34, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.58
Compound (SMILES): c1ccc(Oc2cccc(-n3nnc(-c4ccccn4)n3)c2)nc1
InChIKey: MLNOVGHRIBQQSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 2859 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2OC(F)(F)F)c2ccccc21
InChIKey: JIRADRSBOPYPKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.43, ALogP 3.93, HBA 5, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: NEDCXGJXFFJREP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.5, ALogP 4.19, HBA 4, HBD 0, PSA 42.31, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(NC(C)=O)c2)cc1
InChIKey: OZVHZWPBRJWEIN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.61, ALogP 5.62, HBA 4, HBD 2, PSA 74.58, QED 0.46
Compound (SMILES): C=C(C)CCN1[C@@H]2CC[C@H]1C/C(=C(/c1ccc(C(=O)NCC)cc1)c1cccc(C(C)=O)c1)C2
InChIKey: BNEJMAVUXISIQN-VEORFTPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 456.63, ALogP 6.03, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)[C@H]1C(=O)NO
InChIKey: XMQNILGYVCROEB-AZUAARDMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): Oc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NHJLKTWJVWPGJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 315.34, ALogP 3.1, HBA 6, HBD 1, PSA 76.72, QED 0.63
Compound (SMILES): c1ccc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: NCULSSBWLJWKIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 299.34, ALogP 3.39, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2cc(F)ccc21
InChIKey: AZRDEVBTTFJBNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): COc1cccc2c(S(=O)(=O)c3ccccc3)cn(CCN(C)C)c12
InChIKey: DRARBNUNJCIZLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.46, ALogP 3.04, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): COc1ccc(C)cc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WWWMVWMDQURWSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 343.39, ALogP 3.71, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): CCOc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: MDOUHMAMLHPZGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.38, ALogP 3.93, HBA 6, HBD 0, PSA 65.72, QED 0.54
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VJALEFZFWWBLKH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.04, ALogP 4.63, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C(CC1CCCN1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: HWPUGTVHECPHAO-ZBAATNBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.23, ALogP 4.25, HBA 6, HBD 3, PSA 76.71, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WOMNBEXCLNNLNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: GCUABLSBNKJXKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.32, ALogP 3.44, HBA 7, HBD 0, PSA 99.63, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: HGKYDJUCZWLSDO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.38, ALogP 4.15, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Fc1cc(-c2ccccc2OC(F)(F)F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CXKBLLTXEPZWEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 401.32, ALogP 4.43, HBA 6, HBD 0, PSA 65.72, QED 0.47
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCC(=O)N2C)cc(C)c1C
InChIKey: HCSTZSWLTJALRX-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 566.08, ALogP 5.68, HBA 8, HBD 2, PSA 117.54, QED 0.3
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccc(C(=O)O)c2)c2ccccc2)cc1
InChIKey: QKWBQODRUYDNRQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.61, ALogP 5.76, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): c1ccc(-c2nnn(-c3ccccc3Oc3cccnc3)n2)nc1
InChIKey: PQTOTYDYUAADCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): c1ccc(-c2nnn(-c3ccc(Oc4cccnc4)cc3)n2)nc1
InChIKey: NWMNEKFPSYTSOT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2ccccn2)cc1
InChIKey: NSJYFQMIGHGVQS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.62, ALogP 5.52, HBA 4, HBD 1, PSA 45.23, QED 0.55
Compound (SMILES): NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: SPKUFMODEUMWTR-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.19, ALogP 3.85, HBA 6, HBD 3, PSA 90.7, QED 0.27
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: BCWRWAIVCSKANG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.64, ALogP 5.36, HBA 4, HBD 1, PSA 65.79, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(O)c(OC)c2)cc1
InChIKey: IZVFRMTZUWNHOR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 472.59, ALogP 5.37, HBA 5, HBD 2, PSA 74.94, QED 0.48
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: HXCPOFFWWVIHBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.33, ALogP 4.29, HBA 6, HBD 0, PSA 65.72, QED 0.53
Compound (SMILES): CC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: RVPDXKXWYPPTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 254.31, ALogP -0.06, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)cc1)C2
InChIKey: BJLRENUWWOPZIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 350.83, ALogP 1.88, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): O=C(CCN1CCCCC1CO)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCC4CO)ccc3nc2c1
InChIKey: RTJRWXWBRNWGAK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 563.7, ALogP 3.44, HBA 8, HBD 5, PSA 138.26, QED 0.24
Compound (SMILES): CCCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: PMSTUSHNMMAWCI-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(C)(C)C)cc5)no4)CC3)ccc2s1
InChIKey: WXQZGMFZSUJXEE-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.69, ALogP 4.51, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1O2
InChIKey: JHRMJWNPQRPXKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 294.35, ALogP 3.72, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/C(O)C(O)c3ccc([N+](=O)[O-])cc3)cc2)s1
InChIKey: IBIQLEWQPHHHEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 575.63, ALogP 0.64, HBA 12, HBD 6, PSA 240.1, QED 0.07
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/CCCN3CCN(CCC/N=C(\S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4)CC3)cc2)s1
InChIKey: OCNLOXNOURUUDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 955.24, ALogP 0.78, HBA 18, HBD 8, PSA 319.48, QED 0.03
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(OC(F)(F)F)cc5)n4)CC3)ccc2s1
InChIKey: WLEDIZGDERNADK-GOSISDBHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.58, ALogP 4.11, HBA 10, HBD 1, PSA 96.98, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZVBDDGSZXMMTTJ-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.96, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(C)C)cc5)n4)CC3)ccc2s1
InChIKey: ZNMQOIGIWXNDAH-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 507.66, ALogP 4.34, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(Cl)cc5Cl)n4)CC3)ccc2s1
InChIKey: FNBDBCKSGVMDQY-QGZVFWFLSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.47, ALogP 4.52, HBA 9, HBD 1, PSA 87.75, QED 0.35
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZVBDDGSZXMMTTJ-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.96, ALogP 3.55, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): COCCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: MLNSGAWUUMWNBW-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 495.99, ALogP 2.47, HBA 7, HBD 2, PSA 106.2, QED 0.49
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN(C)C)cc3nc2c1
InChIKey: WTOJGOJPEGRUJT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.52, ALogP 2.87, HBA 6, HBD 3, PSA 97.8, QED 0.48
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCC4)ccc3nc2c1
InChIKey: OCDUGFBJFFEFBO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.65, ALogP 4.72, HBA 6, HBD 3, PSA 97.8, QED 0.38
Compound (SMILES): Cc1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIKey: QYMMDDHJIJSMCJ-UHFFFAOYSA-N
Target: Basic phospholipase A2 1 (SINGLE PROTEIN), Naja melanoleuca
UniProt: P00599
Assay: In vitro inhibitory concentration against phospholipase A2 of Naja melanoleuca venom
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.36, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): CC(C)O/N=C\[C@@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-CBFJXKFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)O/N=C\[C@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-SBMLRHLQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)=NO[C@H]1CCCN(C)C1
InChIKey: BLPIGWJJEIPMJZ-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1O2
InChIKey: SIVVTQXNEALXFA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to human dopamine transporter (hDAT)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 370.19, ALogP 3.17, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2nc3ccc(NC(=O)CCN4CCC(O)CC4)cc3c(O)c2c1
InChIKey: BKMWOFREENGXSB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 535.65, ALogP 2.66, HBA 8, HBD 5, PSA 138.26, QED 0.28
Compound (SMILES): CCCC1NC(CO)C(O)C(O)C1O
InChIKey: WUPMYSMCQJMDRE-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: RUUYVLNZHGCPRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 254.31, ALogP 0.46, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(C)(C)C)cc5)n4)CC3)ccc2s1
InChIKey: OHWGXPPFFAZOQL-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 521.69, ALogP 4.51, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/Nc3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: XTLIGSXCHIJPDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 575.55, ALogP 2.41, HBA 9, HBD 5, PSA 168.53, QED 0.05
Compound (SMILES): CCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: CNCWFVJLRHKDJX-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)CC3)ccc2s1
InChIKey: QQKJIZOFAXRQPI-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 533.58, ALogP 4.23, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(Cl)c(Cl)c5)n4)CC3)ccc2s1
InChIKey: CMUBWDRNMGZFBX-QGZVFWFLSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 534.47, ALogP 4.52, HBA 9, HBD 1, PSA 87.75, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)no2)cc1
InChIKey: KTLZAIRULZYQME-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.61, ALogP 3.22, HBA 10, HBD 1, PSA 96.98, QED 0.38
Compound (SMILES): O=C(N[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1
InChIKey: MVQLNLQIJAXVKK-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 469.95, ALogP 3.87, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
InChIKey: CWHZCSASLVDDDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 252.25, ALogP 0.91, HBA 6, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CCCOC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1
InChIKey: KXJBNDZPWRDBCM-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 479.99, ALogP 3.24, HBA 6, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCCC4)cc3nc2c1
InChIKey: SIFRIGLNJULFCF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 503.65, ALogP 4.72, HBA 6, HBD 3, PSA 97.8, QED 0.38
Compound (SMILES): C/C=N\OC[C@H]1CCCN1C
InChIKey: QTLXSRJGECVFKB-MMEMACFNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 156.23, ALogP 1.1, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): CC(C)O/N=C/[C@@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-HZAKCSEPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CC(C)O/N=C/[C@H]1CCCN1C
InChIKey: WXNQQIBQWFDHNB-YIXGCBLDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(O)c3cc(NC(=O)CCN(CC)CC)ccc3nc2c1
InChIKey: GIFUWDZAJFVYDK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 479.63, ALogP 4.43, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): CCCN1CC(O)C(O)C(O)C1CO
InChIKey: DUKKBXHYYSHSAI-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.25, ALogP -1.84, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): CCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: KRNOSIJCJVCXKU-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: VGSQNAQYXKTCLP-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CC1CCCCN1CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN4CCCCC4C)cc3c(O)c2c1
InChIKey: AUEWEHMRNGTAAA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.7, ALogP 5.5, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2
InChIKey: XVQJTFMKKZBBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 197.26, ALogP 0.82, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(C)C)cc5)no4)CC3)ccc2s1
InChIKey: ILNJIQZGGVHSFH-JOCHJYFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 507.66, ALogP 4.34, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(F)cc5)n4)CC3)ccc2s1
InChIKey: VXOANQVYFPMBDV-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.57, ALogP 3.35, HBA 9, HBD 1, PSA 87.75, QED 0.41
Compound (SMILES): CCCCN1CC(O)C(O)C(O)C1CO
InChIKey: UQRORFVVSGFNRO-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)N2CCCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JEQAFPBGTZWZSQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.48, ALogP 4.61, HBA 5, HBD 2, PSA 83.04, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: VYFIDSAYCONWQP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.49, ALogP 3.37, HBA 6, HBD 2, PSA 86.28, QED 0.69
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(-n2ccncc2=O)cc1
InChIKey: HMIFPBWBFGURQV-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 444.94, ALogP 3.73, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N/c3ccccc3F)cc2)s1
InChIKey: ULKYBVFYFLCZOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.57, ALogP 2.15, HBA 8, HBD 4, PSA 156.5, QED 0.24
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(Cl)cc5)n4)CC3)ccc2s1
InChIKey: XATMJVGHPVAZPT-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500.02, ALogP 3.87, HBA 9, HBD 1, PSA 87.75, QED 0.39
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C#N)cc5)n4)CC3)ccc2s1
InChIKey: AWVFXNHALITFRV-HXUWFJFHSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 490.59, ALogP 3.08, HBA 10, HBD 1, PSA 111.54, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: GHCCUWPPSKPLJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 521.67, ALogP 7, HBA 6, HBD 3, PSA 95.07, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CN2C(=O)CCC2=O)CC1
InChIKey: LPHGHPDNMQWAKP-SNAWJCMRSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.43, ALogP 1.52, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N3CCCC3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YCCAMNPZGLARRQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.56, ALogP 5.83, HBA 6, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): O=C(N[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1
InChIKey: MVQLNLQIJAXVKK-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 469.95, ALogP 3.87, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1
InChIKey: FWMHZWMPUWAUPL-NDEPHWFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Binding affinity to rat MCH1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 613.66, ALogP 4.04, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN(CC)CC)cc3nc2c1
InChIKey: OZPBMVWVOOUJFN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.63, ALogP 4.43, HBA 6, HBD 3, PSA 97.8, QED 0.33
Compound (SMILES): CC(C)=NO[C@@H]1CCCN(C)C1
InChIKey: BLPIGWJJEIPMJZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.26, ALogP 1.49, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): CCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: IIHXPVAHXKBRBL-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q9LGC6
Assay: Inhibitory activity against alpha-Glucosidase from rice
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc3c(O)c4cc(NC(=O)CCN5CCC(C)CC5)ccc4nc3c2)CC1
InChIKey: NOAZIOPKCYIHHC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.7, ALogP 5.21, HBA 6, HBD 3, PSA 97.8, QED 0.35
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: SWVBRNFIKZGFGD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 475.59, ALogP 3.94, HBA 6, HBD 3, PSA 97.8, QED 0.43
Compound (SMILES): c1cc2cc3ccc(N4CCCCC4)cc3nc2cc1N1CCCCC1
InChIKey: PMMUUHKRIUNHLH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Concentration required to inhibit 50% of telomerase activity
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.49, ALogP 5.37, HBA 3, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): CN1CCC(C2CNc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZOXWMXLYVITJIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.44, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nnc(-c5ccc(C(F)(F)F)cc5)o4)CC3)ccc2s1
InChIKey: YVINUCTXLVXVHS-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 533.58, ALogP 4.23, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(N(C)C)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UXRUDXZNSIAVNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory concentration required to inhibit Abl tyrosine kinase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.52, ALogP 5.3, HBA 6, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3)ccc2s1
InChIKey: OZSCWIMSAIWZJM-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 533.58, ALogP 4.23, HBA 9, HBD 1, PSA 87.75, QED 0.36
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5cccc(Cl)c5)n4)CC3)ccc2s1
InChIKey: YCXMIYHFLJBIGG-LJQANCHMSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 500.02, ALogP 3.87, HBA 9, HBD 1, PSA 87.75, QED 0.39
Compound (SMILES): CC(=O)NC1Cc2ccc(S(=O)(=O)O)cc2C1.O
InChIKey: QPSIRRUMXKUUFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 255.29, ALogP 0.54, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: NVRZETXANFNFEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 213.26, ALogP 0.36, HBA 3, HBD 2, PSA 80.39, QED 0.66
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)C[C@@H]3C)ccc2s1
InChIKey: AICXVAPPRIPRMH-OXJNMPFZSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07872
Assay: Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.6, ALogP 4.62, HBA 9, HBD 1, PSA 87.75, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)[C@@H](CO)NC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O
InChIKey: DRHWYFJXRFFHKI-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 437.91, ALogP 1.8, HBA 6, HBD 3, PSA 107.97, QED 0.64
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(Cl)cc1Cl
InChIKey: RKFICNZDWSKKRL-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 261.06, ALogP 2.22, HBA 3, HBD 1, PSA 71.44, QED 0.51