lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: SCZBXBBBMCBNSK-SIBCGJTDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.5, ALogP 4.25, HBA 3, HBD 4, PSA 116.81, QED 0.36
Compound (SMILES): COCc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIKey: AWIQJZYUGHZLJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 466.51, ALogP 4.87, HBA 7, HBD 0, PSA 77.94, QED 0.34
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO
InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.52, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)CCO
InChIKey: FYLOWTBDBGDCHK-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1
InChIKey: CGBDAHCDSVOMCF-FYZVQMPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 631.75, ALogP 3.23, HBA 7, HBD 3, PSA 128.64, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(=O)NC)c3)S2(=O)=O)c1
InChIKey: JXCRNYYHOBWABD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease (Remeasured value)
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 688.8, ALogP 2.59, HBA 8, HBD 4, PSA 157.74, QED 0.18
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C)c1
InChIKey: YJCQYSJHQKKCFS-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 413.43, ALogP 3.38, HBA 9, HBD 1, PSA 116.27, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc(O)c(O)c1
InChIKey: CFFZDZCDUFSOFZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 168.15, ALogP 0.72, HBA 3, HBD 3, PSA 77.76, QED 0.57
Compound (SMILES): Cc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
InChIKey: GBORHFHYPAQPQQ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.22, ALogP 4.98, HBA 2, HBD 1, PSA 50.19, QED 0.7
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: WHLKEJMJCAGFRW-KKMKTNMSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.65, ALogP 6.28, HBA 6, HBD 2, PSA 114.55, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2no[n+]([O-])c2C(N)=O)c1
InChIKey: POCJPWQUHNEEPC-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.43, ALogP 1.41, HBA 10, HBD 2, PSA 173.41, QED 0.35
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: JHWOURGIDUVUSO-BKHHGCLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.45, ALogP 3.47, HBA 3, HBD 4, PSA 116.81, QED 0.38
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
InChIKey: TZOKMWXGAXPQIM-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.64, ALogP 5.32, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)Oc3nn[nH]n3)cc(-c3ccc(Br)cc3)nc12
InChIKey: FFBGLVSIBIKUOL-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.68, ALogP 4.36, HBA 6, HBD 1, PSA 93.65, QED 0.47
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: XJKMOZFCIYEDDT-KBKYJPHKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 517.63, ALogP 5.89, HBA 6, HBD 2, PSA 114.55, QED 0.27
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCOCC3CCCCC3)co2)cc1)c1cccnc1
InChIKey: WMXZEBHSAJEWND-LUOAPIJWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 531.65, ALogP 6.14, HBA 6, HBD 2, PSA 114.55, QED 0.24
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 163.24, ALogP 2.33, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2no[n+]([O-])c2C)c1
InChIKey: JZPPDCTZLHNIMM-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: CBDXJWSRGWXYPR-GFCCVEGCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition activity of human recombinant stromelysin (Matrix metalloprotease-3)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.35, ALogP 0.52, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): Nc1ncnc2c1nc(Br)n2Cc1ccccc1
InChIKey: OUPAEJUFVKPEHM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 304.15, ALogP 2.22, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CCOC(=O)N1C/C(=C\c2ccc(C(=N)N)cc2)C(=O)/C(=C/c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-AYKLPDECSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)OCc3ccco3)cc(-c3ccc(Br)cc3)nc12
InChIKey: FFOCYOZUAILUNQ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.72, ALogP 6.58, HBA 4, HBD 0, PSA 52.33, QED 0.33
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-YHARCJFQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 400.53, ALogP 4.65, HBA 3, HBD 4, PSA 116.81, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KMCYORONTQQGJB-BNARLICOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 610.71, ALogP 2.97, HBA 7, HBD 5, PSA 137.35, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: CNBCNQRFXCKGJF-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 494.6, ALogP 5.09, HBA 4, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CO
InChIKey: SQKRUBZPTNJQEM-AQNSPSBUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)C
InChIKey: HZJPXXDVTLCBKG-SNPVRQPZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 from rat forebrain membranes in the absence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CCCCOc1ccc(-c2ccccn2)cc1
InChIKey: OVHOEGWGUASELU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): N=C(N)c1ccc(/C=C2\CC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: MGAQOPOKKIOCCX-JYFOCSDGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.42, ALogP 3.08, HBA 3, HBD 4, PSA 116.81, QED 0.39
Compound (SMILES): COCCOc1ccc2c(Nc3ccc(Cl)cc3F)ncnc2c1
InChIKey: PMDSTJDYKPKKER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.78, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCN1CCOCC1
InChIKey: SPRJHDMLXZXXRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.94, ALogP 3.9, HBA 8, HBD 1, PSA 77.97, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3(C)CCCC3)C2=O)c1
InChIKey: YTVYYUWEMFMKIX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 508.62, ALogP 5.48, HBA 4, HBD 2, PSA 90.87, QED 0.46
Compound (SMILES): CCCCOc1ccc(-c2[nH]ncc2C)cc1
InChIKey: LBNCHIKFTCJSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c(-c5ccccc5)cn4Cc4ccccc4)C[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIKey: NCKIFINBXITCQE-XFTUNMJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant humanOpioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 530.67, ALogP 5.61, HBA 5, HBD 2, PSA 57.86, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)C)C2=O)c1
InChIKey: YTOIZHIOIUMYEL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.56, ALogP 4.55, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIKey: WQULYWDOIINWGJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace [125I]CCK-8 from gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 482.58, ALogP 4.94, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): Cc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIKey: YJKSMRSCQYIHMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 436.48, ALogP 5.03, HBA 6, HBD 0, PSA 68.71, QED 0.4
Compound (SMILES): O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: ICAXEUYZCLRXKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3(C)CCCCC3)C2=O)c1
InChIKey: PBCIQWZFQBCKFN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 5.87, HBA 4, HBD 2, PSA 90.87, QED 0.42
Compound (SMILES): O=c1cc(CO)oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIKey: RHEDVRGGTUGTPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 452.48, ALogP 4.21, HBA 7, HBD 1, PSA 88.94, QED 0.42
Compound (SMILES): O=C(O)c1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIKey: CBYQZVHEBOKXCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.47, ALogP 4.42, HBA 7, HBD 1, PSA 106.01, QED 0.4
Compound (SMILES): CCCCOc1ccc(-n2cncc2C)cc1
InChIKey: YQZHYXJLJOBTSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2cc(C)[nH]n2)cc1
InChIKey: MSHWCOQQFPXUKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): CCC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GGLPHJZLYBQRAC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was evaluated for its ability to displace [3H]-L-364,718 from Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 496.61, ALogP 5.33, HBA 4, HBD 2, PSA 90.87, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C(N)=O)c1
InChIKey: NMRLUNDIWQWPJV-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.43, ALogP 2.17, HBA 10, HBD 2, PSA 159.36, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2nonc2C#N)c1
InChIKey: QDCGMJSGRZCKOA-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.41, ALogP 2.94, HBA 10, HBD 1, PSA 140.06, QED 0.55
Compound (SMILES): CCCCOc1ccc(-n2ccnc2C)cc1
InChIKey: DIVNKPFJAVQFJM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CCCCOc1ccc(N/C=N\O)cc1
InChIKey: KYILADUMHVWERU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 2.69, HBA 3, HBD 2, PSA 53.85, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)COCc1ccc(Cl)cc1
InChIKey: BKZONRARXHSJNN-MOPGFXCFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(OCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1)C1CCCCC1
InChIKey: VDSYMHSEFRKHET-VFLNYLIXSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro for inhibitory activity against thromboxane synthase
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 559.71, ALogP 6.92, HBA 6, HBD 2, PSA 114.55, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C)no[n+]2[O-])c1
InChIKey: IUYHZSXJWWHRST-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.43, ALogP 2.62, HBA 9, HBD 1, PSA 130.32, QED 0.42
Compound (SMILES): CCCCOc1ccc(-n2cncn2)cc1
InChIKey: RAXPHFURDFRYJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Concentration required to inhibit cytochrome P450 2C9.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 217.27, ALogP 2.45, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: NVNGYUBMJMOHQL-RQNDZEIBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 371.42, ALogP 0.75, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: RYMINZKMUZXTLF-CDCQXCROSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 343.36, ALogP -0.03, HBA 7, HBD 2, PSA 117.53, QED 0.57
Compound (SMILES): CN(C)C(=N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N(C)C)cc3)C2=O)cc1
InChIKey: ACQPTINNLFSDRI-VOOVRURASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIKey: XJMLKUIRAXOATH-YZYPPFLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 399.47, ALogP 1.53, HBA 7, HBD 2, PSA 117.53, QED 0.37
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCC3
InChIKey: GCQUOBKUEHYBMC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 264.35, ALogP 2.58, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): C[C@@H](N[C@@H](CCCCCCCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccccc1)C(=O)O
InChIKey: WUAZNNQUKKZSIX-HJNYFJLDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 1.67, HBA 6, HBD 7, PSA 197.95, QED 0.08
Compound (SMILES): NC(=O)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1
InChIKey: CCHVTCNDBANKCU-AXPXABNXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.44, ALogP 3.49, HBA 3, HBD 2, PSA 103.25, QED 0.63
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: YVUNEHSVUBACDW-SDLDRHLBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.42, ALogP 1.14, HBA 8, HBD 2, PSA 130.42, QED 0.54
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)C1
InChIKey: KXEGEKRSCUZQMH-OJSPLJLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 423.42, ALogP 1.89, HBA 7, HBD 2, PSA 117.53, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(NOC(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: AJUUQAWYLUYLDD-SBXXRYSUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.46, ALogP 0.65, HBA 7, HBD 3, PSA 117.2, QED 0.48
Compound (SMILES): CCN(CC)c1nc2ccsc2c(=O)o1
InChIKey: LBMILTQICGTGPM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 224.28, ALogP 2.1, HBA 5, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): Nc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: JSQMNGQWESPAOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 43.84, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cccc(-n2cnc3ccccc32)c1
InChIKey: YZJZOMBEMQCWAM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 239.23, ALogP 2.93, HBA 4, HBD 0, PSA 60.96, QED 0.51
Compound (SMILES): NC(=O)c1cccc(-n2cnc3ccccc32)c1
InChIKey: XUYVBXZVCTUERS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.26, ALogP 2.12, HBA 3, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): Oc1nc2ccccc2n1-c1ccccc1
InChIKey: OLMPQQPQSTVRPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: HEKGNUXGYUZNHH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells coexpressing pNiFty2-SEAP reporter by reporter gene assay
Measurement: EC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.36, ALogP 1.93, HBA 6, HBD 2, PSA 98.82, QED 0.68
Compound (SMILES): O=Cc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIKey: KXQSQOALQLSOII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.47, ALogP 4.53, HBA 7, HBD 0, PSA 85.78, QED 0.3
Compound (SMILES): CC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc([S+]([O-])C(C)C)cc1
InChIKey: BERXHPPZKOVMEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 532.73, ALogP 6.67, HBA 3, HBD 0, PSA 46.61, QED 0.34
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: MEJFDGHXWAVSFS-ZCPWPLGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards recombinant human Opioid receptor delta 1 transfected in to CHO cells for the displacement of [3H]Cl-DPDPE (delta)
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 490.6, ALogP 4.83, HBA 5, HBD 2, PSA 57.86, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1no[n+]([O-])c1C(N)=O
InChIKey: KVAAEYLPWXAAJU-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.43, ALogP 1.41, HBA 10, HBD 2, PSA 173.41, QED 0.35
Compound (SMILES): CCCCOc1ccc(-c2cnccn2)cc1
InChIKey: CWDVFUCLYPBQNG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 > 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 228.29, ALogP 3.32, HBA 3, HBD 0, PSA 35.01, QED 0.74
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2-c2ccccc2)cc(OC)c1O
InChIKey: IJVPZDVYHDXXNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against dihydrofolate reductase enzyme of rat liver
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 352.39, ALogP 2.62, HBA 7, HBD 3, PSA 116.51, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12
InChIKey: METUEFNOMUIMQR-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.16, ALogP 4.91, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: USIBDKCJHKIPNX-VJOZSWGJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 405.43, ALogP 1.75, HBA 7, HBD 2, PSA 117.53, QED 0.56
Compound (SMILES): CONC1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: OJLWCTMBGWSVFC-FFFFSGIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.38, ALogP -0.52, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccccc1OCc1c(C(N)=O)no[n+]1[O-]
InChIKey: AFTWBBCJNCXAQT-HMMYKYKNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 458.43, ALogP 1.41, HBA 10, HBD 2, PSA 173.41, QED 0.35
Compound (SMILES): C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: CYBDDZKSRZPTQR-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 374.42, ALogP 2.3, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2no[n+]([O-])c2C#N)c1
InChIKey: VTWGULVUKFAIBE-LVZFUZTISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4
Compound (SMILES): CCOC(=O)N1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
InChIKey: TWZIVIWYTGUGQA-YZLQMOBTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): CCN(CC)CCCCSc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: RIQDQOLVJKPUKG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The mixed type inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots and Cornish-Bowdwn plots.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 402.99, ALogP 6.26, HBA 4, HBD 0, PSA 25.36, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIKey: DYBCZSIHZLWHTQ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.27, ALogP 4.62, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12
InChIKey: LLMCWSJMTWWINZ-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 4.75, HBA 2, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.23, ALogP 3.19, HBA 3, HBD 1, PSA 63.33, QED 0.75
Compound (SMILES): NS(=O)(=O)OC1CCCCC1
InChIKey: JWOSTXBESVWMJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 179.24, ALogP 0.54, HBA 3, HBD 1, PSA 69.39, QED 0.67
Compound (SMILES): NS(=O)(=O)OC1CCCC1
InChIKey: QWODOYQWTQYIQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 165.21, ALogP 0.15, HBA 3, HBD 1, PSA 69.39, QED 0.63
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NTOPOHYVAZXHQE-SWRBISBUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.55, ALogP 5.04, HBA 3, HBD 4, PSA 116.81, QED 0.32
Compound (SMILES): CCCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@H](C(=O)NC)C(C)C
InChIKey: JTXCFPRXXXJTRO-VTYCOLDWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 518.65, ALogP -0.93, HBA 8, HBD 6, PSA 175.32, QED 0.14
Compound (SMILES): CCN(CC)CCSc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: SYCBXRHCSSYSTA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: The mixed type inhibitory activity against trypanothione reductase was evaluated from Lineweaver Burk plots
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 374.94, ALogP 5.48, HBA 4, HBD 0, PSA 25.36, QED 0.4
Compound (SMILES): c1nc(CC2CCCNC2)c[nH]1
InChIKey: KPAJJCMZSUJZLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-MQDDAKQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): c1nc(CCC2CCNCC2)c[nH]1
InChIKey: XSOYKCANSOSZRB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 179.27, ALogP 1.34, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): c1nc(C2CCNCC2)c[nH]1
InChIKey: NNDJCSXUAYKMAA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): NS(=O)(=O)OCCCCl
InChIKey: UKDMPBWGULHLIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 173.62, ALogP -0.16, HBA 3, HBD 1, PSA 69.39, QED 0.47
Compound (SMILES): CCCCOc1ccc(-c2cccnc2)cc1
InChIKey: ATLLIISCQQKAQI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 227.31, ALogP 3.93, HBA 2, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CCCCOc1cccc(-c2ccno2)c1
InChIKey: WQYJPEHBLXPHHJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccccc1-c1ccno1
InChIKey: GCLVZVSTRWZGFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 217.27, ALogP 3.52, HBA 3, HBD 0, PSA 35.26, QED 0.72
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OC)C[C@@H]2C(=O)NO)cc1
InChIKey: OCZKLINSAMKTBK-PWDRBQJJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 385.44, ALogP 1.14, HBA 7, HBD 2, PSA 117.53, QED 0.39
Compound (SMILES): CSCCC(C(=O)O)N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(CCSC)C(=O)O
InChIKey: QCXMKACQWGLSMU-JKXUJLOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 680.84, ALogP 2.21, HBA 10, HBD 4, PSA 174.14, QED 0.15
Compound (SMILES): COC(=O)C1C/C(=C/c2ccc(C(=N)N)cc2)C(=O)/C(=C\c2ccc(C(=N)N)cc2)C1
InChIKey: DFAIXITYTZBSLF-BJPQZVBLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.48, ALogP 2.87, HBA 5, HBD 4, PSA 143.11, QED 0.26
Compound (SMILES): Cc1cc(Cl)cc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c12
InChIKey: GLZCFQBZWMFBMI-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.64, ALogP 5.32, HBA 2, HBD 1, PSA 50.19, QED 0.66
Compound (SMILES): c1ccc(-n2cnc3cnccc32)cc1
InChIKey: CTOGPLXHZSSJBE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): CC(=O)c1ccc2c(c1)ncn2-c1ccccc1
InChIKey: ICGWRCQHSKESFC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.27, ALogP 3.23, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CC1CC1
InChIKey: ZGFXSRVXZARDSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter in rat cerebral cortical homogenates by [3H]paroxetine displacement.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 425.31, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CC[C@H]21
InChIKey: XFJSSDHKIXXJLM-MRVPVSSYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to Dopamine receptor D1 in rat striatal membranes using D1 antagonist [3H]SCH-23390
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): CCCCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: KTYADSSNJMMACA-NHTMILBNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.67, ALogP 5.12, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: MGAQOPOKKIOCCX-MJZABRMRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 344.42, ALogP 3.08, HBA 3, HBD 4, PSA 116.81, QED 0.39
Compound (SMILES): CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C
InChIKey: AUJXLBOHYWTPFV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 1101.28
Compound (SMILES): CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(Cc1ccccc1)C(=O)O)C(Cc1ccccc1)C(=O)O
InChIKey: JRMALWSMSWLAHG-MRFXAFHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 Protease
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 712.8, ALogP 3.19, HBA 8, HBD 4, PSA 174.14, QED 0.11
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(C(=O)O)C/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: NWPZUULDPCZPBE-XFQWXJFMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 2.79, HBA 4, HBD 5, PSA 154.11, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2cc(Cl)cc(Cl)c12
InChIKey: HQKJAPNOOSHIBL-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.06, ALogP 5.67, HBA 2, HBD 1, PSA 50.19, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(CO)cc(Cl)cc12
InChIKey: DUOBHYYPJLHJLP-UHFFFAOYSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Aminoacylation activity against human prolyl-tRNA synthetase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.64, ALogP 4.51, HBA 3, HBD 2, PSA 70.42, QED 0.69
Compound (SMILES): Cc1nc2ccccc2n1-c1ccccc1
InChIKey: MGKPDVRJFZOSFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 208.26, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): c1ccc2c(c1)ncn2-c1ccncc1
InChIKey: FQOVHYLLSGHMGI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2=O)cc1
InChIKey: LSAYXMOAGAKDGT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.43, ALogP 2.18, HBA 5, HBD 0, PSA 82.23, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3ccccc3)C(=O)C2)cc1
InChIKey: SOUXBBPEHMKGLV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.44, ALogP 2.65, HBA 5, HBD 0, PSA 65.16, QED 0.69
Compound (SMILES): N=C(N)c1ccc(/C=C2/CC(c3ccccc3)C/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: AZEBIQNLHDOUAO-WJVNUPORSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin(FIIa).
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.54, ALogP 4.87, HBA 3, HBD 4, PSA 116.81, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCCN)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: BJHMYZYTJBIHAQ-PUHATCMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase (MMP-1)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.66, ALogP 3.67, HBA 5, HBD 5, PSA 133.55, QED 0.21