lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c(SCCCc2ccccc2)nc(Cc2ccccc2)c1I
InChIKey: YWGMEXMDNSLZPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 462.36, ALogP 4.69, HBA 3, HBD 1, PSA 45.75, QED 0.24
Compound (SMILES): Cc1ccccc1CSc1nc(Cc2ccccc2)c(I)c(=O)[nH]1
InChIKey: LSRLYMXUOCQQBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 448.33, ALogP 4.57, HBA 3, HBD 1, PSA 45.75, QED 0.35
Compound (SMILES): Cc1cccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)c1
InChIKey: KUABDQARSBPNET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.33, ALogP 4.57, HBA 3, HBD 1, PSA 45.75, QED 0.35
Compound (SMILES): COc1cccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)c1
InChIKey: YWJLBZRDNNTTGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 464.33, ALogP 4.27, HBA 4, HBD 1, PSA 54.98, QED 0.34
Compound (SMILES): NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
InChIKey: BNQDCRGUHNALGH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured every 10 mins for 2 hrs by FRET-based enzyme assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.25, ALogP -1.76, HBA 7, HBD 7, PSA 148.07, QED 0.24
Compound (SMILES): Cc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
InChIKey: PKMRZFDBYNHTBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.38, ALogP 5.55, HBA 5, HBD 0, PSA 60.4, QED 0.34
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1c(F)cc(-c2nnco2)cc1F
InChIKey: SUUWTKVQWYDNTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.35, ALogP 5.24, HBA 5, HBD 0, PSA 60.4, QED 0.36
Compound (SMILES): Nc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
InChIKey: XLTQYMDAHYVXFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 452.37, ALogP 4.82, HBA 6, HBD 1, PSA 86.42, QED 0.4
Compound (SMILES): Cc1noc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)n1
InChIKey: QDLWEQNBXZYLBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 451.38, ALogP 5.55, HBA 5, HBD 0, PSA 60.4, QED 0.34
Compound (SMILES): C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KZMKLVLLHNILJL-REZIECOHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length HDAC1 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 629.76, ALogP 2.31, HBA 6, HBD 5, PSA 160.7, QED 0.2
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PIMIPFAKNGYRFN-GGDWOXKFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length HDAC1 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 599.69, ALogP 2.22, HBA 5, HBD 5, PSA 160.7, QED 0.24
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: OHPVTQHZRUJEEL-LAJGZZDBSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 catalytic domain expressed in Escherichia coli BL21 after 15 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 616.72, ALogP 1.87, HBA 6, HBD 6, PSA 172.73, QED 0.12
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)NO
InChIKey: DAMGSDKDFKQTGM-GCXHJFECSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length HDAC1 expressed in HEK293 cells after 15 mins by fluorescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 655.76, ALogP 2.35, HBA 6, HBD 7, PSA 188.52, QED 0.08
Compound (SMILES): Cc1ccccc1O[C@@H]1CN[C@@H](C(=O)N2CCCN(C3CCC3)CC2)C1
InChIKey: TVZNTCGLIHZEPH-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 357.5, ALogP 2.19, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1
InChIKey: XWPBSMSNECILFO-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 357.5, ALogP 2.19, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: ZZKBBEYDJQTXJT-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 357.5, ALogP 2.19, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1cc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)ccc1Cl
InChIKey: ZMQPHPIWFPHKFO-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 391.94, ALogP 2.84, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): COc1cccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)c1
InChIKey: WNLSGTBVFOLKNA-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.5, ALogP 1.89, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIKey: UWFHFVAFWATDDO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from LXRbeta ligand binding domain
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.43, ALogP 6.27, HBA 3, HBD 0, PSA 47.03, QED 0.27
Compound (SMILES): Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(Cl)cc3)cc2F)ccn1
InChIKey: PUJUGGZAAHMVAS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.87, ALogP 5.64, HBA 6, HBD 3, PSA 102.16, QED 0.35
Compound (SMILES): Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1
InChIKey: VPOULRXFJKYXDN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.41, ALogP 5.26, HBA 6, HBD 3, PSA 102.16, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: ZXWBEPIEIMDBRM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.43, ALogP 6.16, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)C(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIKey: VHQGCYKOTXYZFM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.39, ALogP 2.22, HBA 8, HBD 2, PSA 136.87, QED 0.27
Compound (SMILES): C=C(C)C(=O)OCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: MBEWFXOLDLVLJD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.47, ALogP 3.06, HBA 9, HBD 1, PSA 134.07, QED 0.15
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: KDHIMAMSNLLFIM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 416.47, ALogP 4.13, HBA 7, HBD 1, PSA 107.77, QED 0.28
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)[N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1
InChIKey: IRUIQJYIZGHJFQ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 419.39, ALogP 2.21, HBA 9, HBD 1, PSA 150.91, QED 0.4
Compound (SMILES): C=CCOc1cccc(-c2nc(O)c3c4ccccc4c(=O)n(CC)n23)c1
InChIKey: FTGVBWSFHSXAON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 60 mins by beta scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.4, ALogP 3.61, HBA 6, HBD 1, PSA 68.76, QED 0.55
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cccc(O)c3O)nc2c1O
InChIKey: XIJMJBPVMCQSIA-VMPITWQZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)ccc1Sc1ccccc1
InChIKey: FNYVAHRKYCCQJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 336.44, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: RVAUZMFMCLNUET-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 382.44, ALogP 3.06, HBA 4, HBD 2, PSA 98.49, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(SCc2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: UWXYGZQIRPAISJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 412.54, ALogP 3.56, HBA 4, HBD 2, PSA 89.26, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccc2CO)c(C(=O)NCc2ccccn2)c1
InChIKey: INKDVZGBNWJINE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 429.52, ALogP 2.3, HBA 6, HBD 3, PSA 122.38, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccn2)c(C(=O)NCc2ccccn2)c1
InChIKey: FQUCBGMMKAOFQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.49, ALogP 2.21, HBA 6, HBD 2, PSA 115.04, QED 0.66
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccc2c(c1)OCO2)C3
InChIKey: VUTOTCDDXSINPN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.82, HBA 7, HBD 2, PSA 92.53, QED 0.69
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(CC1CCCCC1)C3
InChIKey: SAPJYVVNTAHOCF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.53, ALogP 3.47, HBA 5, HBD 2, PSA 74.07, QED 0.87
Compound (SMILES): CC(C)CN1CCc2c(c(N3CCCCC3)nc3[nH]nc(N)c23)C1
InChIKey: WHAFCYAFXQMIBN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.46, ALogP 2.54, HBA 5, HBD 2, PSA 74.07, QED 0.91
Compound (SMILES): CC(C)(C)CN1CCc2c(c(N3CCCCC3)nc3[nH]nc(N)c23)C1
InChIKey: ZYPFDZVGEMPHMZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.49, ALogP 2.93, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(CCc1ccccc1)C3
InChIKey: SQJZPVCNOWLFPM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.13, HBA 5, HBD 2, PSA 74.07, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(Cc3ccccc3)c(I)c(=O)[nH]2)cc1
InChIKey: XATYVVXFPVJMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 490.41, ALogP 5.56, HBA 3, HBD 1, PSA 45.75, QED 0.29
Compound (SMILES): O=c1[nH]c(SCc2ccc3ccccc3c2)nc(Cc2ccccc2)c1I
InChIKey: HSHGGTBPIRMTHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 484.36, ALogP 5.41, HBA 3, HBD 1, PSA 45.75, QED 0.23
Compound (SMILES): O=c1[nH]c(SCCc2ccccc2)nc(Cc2ccccc2)c1Br
InChIKey: OVRHEXXSCXFTOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 401.33, ALogP 4.46, HBA 3, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): Cc1ccccc1CSc1nc(Cc2ccccc2)c(Br)c(=O)[nH]1
InChIKey: PYFBWAMMSXWENW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 24940 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.33, ALogP 4.72, HBA 3, HBD 1, PSA 45.75, QED 0.5
Compound (SMILES): Cc1cccc(CSc2nc(Cc3ccccc3)c(Br)c(=O)[nH]2)c1
InChIKey: RMTDPFRBAWILDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 26650 nM (pChEMBL 4.570000171661377)
Descriptors: MW 401.33, ALogP 4.72, HBA 3, HBD 1, PSA 45.75, QED 0.5
Compound (SMILES): O=c1ccn2c(-c3ccc(F)cc3F)cccc2c1-c1cc(-c2nnco2)ccc1F
InChIKey: AUNLMMZYXXUJGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 419.36, ALogP 5.1, HBA 5, HBD 0, PSA 60.4, QED 0.41
Compound (SMILES): Cc1nnc(-c2ccc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c2)o1
InChIKey: ZYKJSUCBSIXJDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphorylation by SPA assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.39, ALogP 5.41, HBA 5, HBD 0, PSA 60.4, QED 0.38
Compound (SMILES): CN1CCN(CC(c2cccc(Cl)c2)C2(O)CCCCC2)CC1
InChIKey: GRUIIAQNNWQJPW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 336.91, ALogP 3.37, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CSc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: RUKZFVVTMGHHAM-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 389.57, ALogP 2.6, HBA 5, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: JPKNTAXYGAGENO-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 411.47, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: XAQNCLSQQYEQMI-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: RKXDBMQRODRNSK-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 361.46, ALogP 2.02, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: OQKSKCQEXCCVNW-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: DRVWYCFPAIUURH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.48, ALogP 6.19, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: FRVKFOHHOHTCGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.9, ALogP 6.54, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): CN(C(=O)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1ccc(F)cc1
InChIKey: NADOGWKFIHNFAG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.47, ALogP 6.05, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: WDYSZPOSBKDWSY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.43, ALogP 5.42, HBA 6, HBD 3, PSA 104.82, QED 0.31
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1
InChIKey: VQZSDRXKLXBRHJ-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.4, ALogP 3.05, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1
InChIKey: HGYFEULCVACRRI-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ITAOFSSOVNYZCS-UHFFFAOYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl alpha-D-glucopyranoside as substrate preincubated for 15 mins measured up to 30 mins by spectrophotometry
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 374.39, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.34
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(F)(F)F)C1c1cccc([N+](=O)[O-])c1
InChIKey: INXXHECQFQBZDC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.34, ALogP 3.11, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCl)C1c1cccc([N+](=O)[O-])c1
InChIKey: HFLGCPOPFWAWDG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.81, ALogP 2.78, HBA 7, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cccc([N+](=O)[O-])c1
InChIKey: CKRWUIUJFBSMBV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.42, ALogP 2.58, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: FNGPMPHEAXVWAY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.4, ALogP 2.96, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3ccccn3)c3n2CCCCC3)cc1
InChIKey: KYSFTXJTWSDCSC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by beta scintillation counting
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.43, ALogP 4.23, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): c1nc(CCNC2CCCCC2)c[nH]1
InChIKey: OKJFYIHINPOKMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 193.29, ALogP 1.87, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): c1ccc(NCCc2c[nH]cn2)cc1
InChIKey: JNHQUQHJWWFGKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 187.25, ALogP 2.06, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Cc1ccc(NCCc2c[nH]cn2)cc1
InChIKey: OOTAMYWJHGNDAH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 201.27, ALogP 2.37, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): Cc1ccc(NCCc2c[nH]cn2)cc1C
InChIKey: GHCPLWBMALOXTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 215.3, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NCCc2c[nH]cn2)cc1
InChIKey: CAUIWLDBMLQRJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 243.35, ALogP 3.36, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): CC(C)(C)c1cccc(NCCc2c[nH]cn2)c1
InChIKey: LRIVTYQQFCXAFC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 243.35, ALogP 3.36, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(Cl)c1O
InChIKey: CWEQIPBHOVPUFI-GORDUTHDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.78, ALogP 4.18, HBA 5, HBD 3, PSA 99.88, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)NCc2ccccn2)c1
InChIKey: BXTHWNJLGBFQMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 399.5, ALogP 2.81, HBA 5, HBD 2, PSA 102.15, QED 0.66
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)ccc1SCCc1ccccc1
InChIKey: MBXJFMPDXDLKOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.52, ALogP 2.04, HBA 5, HBD 2, PSA 98.49, QED 0.5
Compound (SMILES): CC(C)CNC(=O)c1cc(S(N)(=O)=O)ccc1SC(C)C
InChIKey: RGQAMWOBJSCLAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 330.48, ALogP 2.22, HBA 4, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)ccc1SC1CCCC1
InChIKey: REHYANQPPHOBGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 328.46, ALogP 2.12, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)c(C(=O)NCc2ccccc2)c1
InChIKey: ZULOSPOKQJSTNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.51, ALogP 2.1, HBA 5, HBD 2, PSA 123.4, QED 0.62
Compound (SMILES): CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: PWAINXTYUTUOAR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.43, ALogP 1.63, HBA 5, HBD 2, PSA 102.15, QED 0.86
Compound (SMILES): Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(C(=O)c1ccc(F)cc1)C3
InChIKey: RTRVVHLTJHRRNU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 2.87, HBA 5, HBD 2, PSA 91.14, QED 0.7
Compound (SMILES): CC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: WEIPWMGBTKAMHJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 3164 nM (pChEMBL 5.5)
Descriptors: MW 404.52, ALogP 3.46, HBA 5, HBD 2, PSA 77.15, QED 0.7
Compound (SMILES): CCC(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DIDFCPKJAIBIBS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.55, ALogP 3.86, HBA 5, HBD 2, PSA 77.15, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: VJNYSWSPGHRGJX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in HEK293AEQ cells after 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 4763 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.57, ALogP 4.1, HBA 5, HBD 2, PSA 77.15, QED 0.63
Compound (SMILES): O=c1[nH]c(SCc2ccc3ccccc3c2)nc(Cc2ccccc2)c1Br
InChIKey: FJKPXRMYOFTGQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by ELISA
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 437.36, ALogP 5.57, HBA 3, HBD 1, PSA 45.75, QED 0.33
Compound (SMILES): OC1(C(CN2CCNCC2)c2cc(Cl)sc2Cl)CCCCC1
InChIKey: DMULXMAWQFEZSA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 363.35, ALogP 3.74, HBA 4, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): OC1(C(CN2CCNCC2)c2ccsc2Cl)CCCCC1
InChIKey: TVEJRNDJZBJGNP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 328.91, ALogP 3.09, HBA 4, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): OC1(C(CN2CCNCC2)c2csc(Cl)c2)CCCCC1
InChIKey: SRKHUCZOFIQCSE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET transfected in MDCK-Net6 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.91, ALogP 3.09, HBA 4, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
InChIKey: QSWCWEZCOFJLMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 299.72, ALogP 4.31, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): O=C([C@H]1C[C@H](Oc2cccc(Cl)c2)CN1)N1CCCN(C2CCC2)CC1
InChIKey: CYVDMGAAGFJWCN-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 377.92, ALogP 2.54, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1
InChIKey: DCLRBWCBZZADCC-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 368.48, ALogP 1.75, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): O=C([C@H]1C[C@H](Oc2ccc(F)cc2)CN1)N1CCCN(C2CCCC2)CC1
InChIKey: NMGQVIBOWRVISE-VQTJNVASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 375.49, ALogP 2.41, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCCC4)CC3)C2)cc1
InChIKey: DZMJATAIFBTELK-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.51, ALogP 2.14, HBA 5, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CC4)CC3)C2)cc1
InChIKey: RWYOMMKXBMSEFT-RBUKOAKNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.45, ALogP 1.36, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: PNHRJBVGFACIOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.45, ALogP 5.89, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1CCO)c1cccnc1Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: TZKKFIHYCVSIQC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.5, ALogP 5.42, HBA 6, HBD 4, PSA 112.16, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(F)cc2F)c(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)n1
InChIKey: XBBHSQRCPYZLJS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.46, ALogP 6.47, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): Nc1cc(Oc2ccc(Nc3ncc(Br)cc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1
InChIKey: TVKNKGVTROCEEA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human recombinant c-met N terminal domain expressed in Hi5 insect cells after 60 mins by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.3, ALogP 6.03, HBA 6, HBD 3, PSA 102.16, QED 0.28
Compound (SMILES): C=C(C)CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: UBDOSSNOAHTFFO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.43, ALogP 3.51, HBA 7, HBD 1, PSA 107.77, QED 0.32
Compound (SMILES): C#CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: NWYIFYMTOOAKGA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 384.39, ALogP 2.57, HBA 7, HBD 1, PSA 107.77, QED 0.26
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: JNUAQNJRAJEFFU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.4, ALogP 3.12, HBA 7, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PJUANMXBJUTMEE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.38, ALogP 2.73, HBA 7, HBD 1, PSA 107.77, QED 0.35
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: XMBMZQNYOBLUEK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.38, ALogP 2.73, HBA 7, HBD 1, PSA 107.77, QED 0.35
Compound (SMILES): Cc1ccc2ccc(-c3ccc(O)c(C#N)c3)cc2n1
InChIKey: LUNGUUZUIGBWQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.79, HBA 3, HBD 1, PSA 56.91, QED 0.72
Compound (SMILES): Cc1nc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c3)ccc2s1
InChIKey: GXRHWBFQOVAGDT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.39, ALogP 4.37, HBA 6, HBD 0, PSA 80.05, QED 0.48
Compound (SMILES): Cc1nc2cc(-c3ccc(-c4ccc(F)cc4)c(C#N)c3)ccc2s1
InChIKey: YOHDJOWVKFHDNN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 4679 nM (pChEMBL 5.329999923706055)
Descriptors: MW 344.41, ALogP 5.95, HBA 3, HBD 0, PSA 36.68, QED 0.45
Compound (SMILES): COCOc1ccc(-c2ccc3ccc(C)nc3c2)cc1C#N
InChIKey: HOOMEXBDURPSJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.35, ALogP 4.06, HBA 4, HBD 0, PSA 55.14, QED 0.68
Compound (SMILES): Cc1ccc2ccc(-c3ccc(OCc4ccccc4)c(C#N)c3)cc2n1
InChIKey: INOCIGKWKFGOCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3HMPEP from rat cloned mGluR5 expressed in HEK293T cells by by scintillation counting
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.42, ALogP 5.66, HBA 3, HBD 0, PSA 45.91, QED 0.48
Compound (SMILES): c1nc(CCNc2ccc(C3CCCCC3)cc2)c[nH]1
InChIKey: GEYDSVZUDGXVCV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 269.39, ALogP 4.11, HBA 2, HBD 2, PSA 40.71, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: PQPVHIHIJVIEQG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H[N-alpha-methylhistamine form human recombinant histamine H3 receptor expressed in CHO cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 260.41, ALogP 4.04, HBA 2, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(SCCc2c[nH]cn2)cc1
InChIKey: IYAQEVMMAKJWDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 272.3, ALogP 3.76, HBA 2, HBD 1, PSA 28.68, QED 0.86
Compound (SMILES): COc1ccc(SCCc2c[nH]cn2)cc1
InChIKey: MFQHSSADNRVZAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human recombinant histamine H3 receptor expressed in CHO cells assessed as [35S]GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 234.32, ALogP 2.75, HBA 3, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc([N+](=O)[O-])c1O
InChIKey: GHZIMKPCHIIJGV-GORDUTHDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.33, ALogP 3.43, HBA 7, HBD 3, PSA 143.02, QED 0.45
Compound (SMILES): CN(C)CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: UXOSWFONJFRLHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 380.5, ALogP 1.17, HBA 6, HBD 2, PSA 105.39, QED 0.75
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: VBOBKHQNIYRRAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 367.45, ALogP 1.26, HBA 6, HBD 2, PSA 111.38, QED 0.71
Compound (SMILES): COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: YFGZGDDAWQULRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 381.48, ALogP 1.65, HBA 6, HBD 2, PSA 111.38, QED 0.67
Compound (SMILES): CCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1
InChIKey: VMQRRWYNFJEGEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.45, ALogP 2.02, HBA 5, HBD 2, PSA 102.15, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1
InChIKey: MGWPMEUXUFQQAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.52, ALogP 2.85, HBA 5, HBD 2, PSA 102.15, QED 0.62