lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): S=C=NCCc1ccccc1
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Mechanism based inhibition of human cytochrome P450 2E1
Measurement: Ki = 9980 nM (pChEMBL 5)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.35, ALogP 0.52, HBA 5, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1OC
InChIKey: TVACQLQXAQEMKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against dihydrofolate reductase enzyme of rat liver
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 1.27, HBA 8, HBD 2, PSA 114.74, QED 0.82
Compound (SMILES): O=C1CCC(CCN2CC(N3CCSCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: HUERSZSCUMQRFY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 518.55, ALogP 5.18, HBA 4, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CS(=O)(=O)NC1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: HEXDZNMIGUYTNE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 557.59, ALogP 3.35, HBA 5, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): CC(C)NC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VFFAFWJJXOHHOJ-MQWPZHSDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 422.44, ALogP -0.22, HBA 11, HBD 4, PSA 152.88, QED 0.49
Compound (SMILES): CCN1C(=O)C(=Cc2sccc2C)C(=O)N(CC)C1=S
InChIKey: TURLRBKLRFQGTA-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.43, ALogP 2.44, HBA 4, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: DESOAOJLQXTFGI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 516.51, ALogP 4.58, HBA 4, HBD 1, PSA 47.02, QED 0.59
Compound (SMILES): CCCCNC(=O)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RBKABLKVVZZNFQ-WFIMNSBASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 1409 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.47, ALogP 0.17, HBA 11, HBD 4, PSA 152.88, QED 0.42
Compound (SMILES): CCCC/N=C(\S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SEQUMGVLXQFVAS-WFIMNSBASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.54, ALogP 0.75, HBA 11, HBD 4, PSA 136.14, QED 0.2
Compound (SMILES): Cc1ccc(CN2CC(CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1
InChIKey: OXXXPXAXVJVONM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 516.51, ALogP 4.77, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): Cc1ccccc1CN1CC(CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CCC1=O
InChIKey: IUTJVYXENVBOEH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 516.51, ALogP 4.77, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: ZHZIDTPZZAWMBN-DFQSSKMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.55, ALogP 2.56, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(Br)n2Cc1ccccc1
InChIKey: OUPAEJUFVKPEHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 431.5, ALogP 2.76, HBA 5, HBD 4, PSA 146.35, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](C=O)CC(C)C
InChIKey: PDDXDCFPFSHZQN-MOPGFXCFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 2.17, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: SJTOUCVMLAMCGA-XCZPVHLTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.61, ALogP 4.83, HBA 5, HBD 2, PSA 93.73, QED 0.33
Compound (SMILES): Cc1cc(Cl)cc2c(C(=O)OCc3ccco3)cc(-c3ccc(Br)cc3)nc12
InChIKey: FFOCYOZUAILUNQ-UHFFFAOYSA-N
Target: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.72, ALogP 6.58, HBA 4, HBD 0, PSA 52.33, QED 0.33
Compound (SMILES): O=C1CCC(CCN2CC(N3CCS(=O)(=O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIKey: HIJZDNMAHNZBTQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 550.55, ALogP 3.86, HBA 5, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): C=CCN1C(=O)c2cc3ccc(OC)cc3n2C1=S
InChIKey: XRGNLQVAIPKMES-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 272.33, ALogP 2.42, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): C=CCN1C(=O)c2cc3c(OC)cccc3n2C1=S
InChIKey: PGQOJKIOLXIQAN-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 272.33, ALogP 2.42, HBA 4, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: HVCDJOYONXCYFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.58, ALogP 5.24, HBA 4, HBD 2, PSA 54.26, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](COC(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C
InChIKey: YMZBAMUVBSCJEU-KURKYZTESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 413.56, ALogP 1.57, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): N=C(N)c1ccc(/C=C2\CCCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: FMUJSNADNLVZIJ-YHARCJFQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.71, ALogP 2.97, HBA 7, HBD 5, PSA 137.35, QED 0.15
Compound (SMILES): O=C1N(Cc2ccccc2)C(CCc2ccccc2)[C@H](O)[C@@H](O)C(CCc2ccccc2)N1Cc1ccccc1
InChIKey: LCUWRKGCTXXCBV-TYBYDDOHSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 534.7, ALogP 5.85, HBA 3, HBD 2, PSA 64.01, QED 0.27
Compound (SMILES): O=C1N(Cc2ccccc2)C(COc2ccccc2)[C@H](O)[C@@H](O)C(COc2ccccc2)N1Cc1ccccc1
InChIKey: SQBOSZXDOHQFAA-FBVYBBNNSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 538.64, ALogP 4.74, HBA 5, HBD 2, PSA 82.47, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
InChIKey: CNBCNQRFXCKGJF-NDEPHWFRSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 494.6, ALogP 5.09, HBA 4, HBD 2, PSA 90.87, QED 0.5
Compound (SMILES): CC(C)(C)OCc1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: FRYBABKLHKFRGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.57, ALogP 5.31, HBA 4, HBD 2, PSA 63.49, QED 0.38
Compound (SMILES): CC1=CC(=O)C=CC1=O
InChIKey: VTWDKFNVVLAELH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 122.12, ALogP 0.64, HBA 2, HBD 0, PSA 34.14, QED 0.44
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: Tested for binding affinity to Cannabinoid receptor 1
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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 presence of phenylmethanesulfonylfluoride (PMSF) using 0.8 nM [3H]CP-55940 as radioligand
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.6, ALogP 7.05, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCC1NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NDFLKJAJJCUUCZ-FSBVDMTNSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.62, ALogP 3.16, HBA 5, HBD 4, PSA 99.69, QED 0.49
Compound (SMILES): CCCCOc1ccc(-c2ccccn2)cc1
InChIKey: OVHOEGWGUASELU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3572.73 nM (pChEMBL 5.449999809265137)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.42, ALogP 3.08, HBA 3, HBD 4, PSA 116.81, QED 0.39
Compound (SMILES): CCC(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PPWNCSOHCNHQDD-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 496.61, ALogP 5.33, HBA 4, HBD 2, PSA 90.87, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3CCCCCC3)C2=O)c1
InChIKey: IOYYZMHBESBQRA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.65, ALogP 5.87, HBA 4, HBD 2, PSA 90.87, QED 0.4
Compound (SMILES): CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIKey: FDMBBJLAZOJMIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 410.47, ALogP 4.19, HBA 4, HBD 2, PSA 71.33, QED 0.44
Compound (SMILES): COCCOc1ccc2c(Nc3ccc(Cl)cc3F)ncnc2c1
InChIKey: PMDSTJDYKPKKER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: 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 = 0.1 nM (pChEMBL 10)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
Descriptors: MW 230.31, ALogP 3.56, HBA 2, HBD 1, PSA 37.91, QED 0.8
Compound (SMILES): Cc1cccc(N2C(=O)CSC2c2c(C)cccc2F)n1
InChIKey: WCBHLHHABJJEHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 302.37, ALogP 3.62, HBA 3, HBD 0, PSA 33.2, QED 0.85
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
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)C3CCCCC3)C2=O)c1
InChIKey: GSTYQWQSRHNRNN-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 508.62, ALogP 5.48, HBA 4, HBD 2, PSA 90.87, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)C)C2=O)c1
InChIKey: YTOIZHIOIUMYEL-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 = 2.1 nM (pChEMBL 8.680000305175781)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor from rat pancreas using [I125]-L-364,718 as the radioligand
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.58, ALogP 4.94, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): NC(C(=O)O)C12CC(C(=O)O)(C1)C2
InChIKey: KNSHLWJBSDBBRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for its agonist activity against Ser165 and Thr188 (Metabotropic glutamate receptor 1) receptor.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.18, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): Cc1coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c1=O
InChIKey: YJKSMRSCQYIHMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: 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 = 0.38 nM (pChEMBL 9.420000076293945)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 < 46 nM (pChEMBL 7.336999893188477)
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 15995.58 nM (pChEMBL 4.800000190734863)
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: 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 = 0.57 nM (pChEMBL 9.239999771118164)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 424.41, ALogP 2.94, HBA 10, HBD 1, PSA 140.06, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)[C@H](C=O)CC(C)C
InChIKey: DTPGWSPAQUUEHB-OALUTQOASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.5, ALogP 3.4, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): Cc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1
InChIKey: WPKCIMARMVFGJG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in 24 hrs compound pre-treated human PBMC assessed as inhibition of HCV replication in human HuH7 cells followed by human PBMC supernatant addition to HCV-infected HuH7 cells measured after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 255.28, ALogP 1.47, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): CCCCOc1ccc(-n2ccnc2C)cc1
InChIKey: DIVNKPFJAVQFJM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 769.13 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.31, ALogP 3.36, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
InChIKey: ZMLLZMJKDDTCHY-ROUUACIJSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 386.45, ALogP 1.98, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC=O
InChIKey: GJTCUBHNFOWIPU-AWEZNQCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.36, ALogP 1.64, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CCCCOc1ccc(N/C=N\O)cc1
InChIKey: KYILADUMHVWERU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 269.77 nM (pChEMBL 6.570000171661377)
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)OCc1ccccc1)C(=O)N[C@H](C=O)CC1CCCCC1
InChIKey: WJDUVOGIVYWHMG-SFTDATJTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.54, ALogP 3.98, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)C3(C)CC3)C2=O)c1
InChIKey: WHKQPLUIELMQML-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 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 480.57, ALogP 4.7, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: SLHYVKBXXGRRAI-RBUKOAKNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.5, ALogP 2.08, HBA 4, HBD 2, PSA 94.46, QED 0.72
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: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 436.94, ALogP 2.32, HBA 5, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): COP(=O)(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)OC
InChIKey: KYPJHOXMTZIWER-JWLGTRHOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renal renin at pH 6.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 591.64, ALogP 3.2, HBA 8, HBD 4, PSA 152.29, QED 0.24
Compound (SMILES): O=C1CSC(c2c(Cl)cccc2Cl)N1c1ccc(Br)cn1
InChIKey: PEAVCSIHCNMXQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 404.12, ALogP 4.93, HBA 3, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): O=C1CSC(c2c(F)cccc2F)N1c1ccc(Cl)cn1
InChIKey: FSOIAWWUVHZTNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 326.75, ALogP 3.79, HBA 3, HBD 0, PSA 33.2, QED 0.84
Compound (SMILES): CC(OCCCNC(=O)c1coc(-c2ccc(/C(=C\CCCCC(=O)O)c3cccnc3)cc2)n1)C1CCCCC1
InChIKey: VDSYMHSEFRKHET-VFLNYLIXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 58.2 nM (pChEMBL 7.239999771118164)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Concentration required to inhibit cytochrome P450 1A2.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.36, ALogP -0.03, HBA 7, HBD 2, PSA 117.53, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(Cc3cncn3Cc3ccc(C#N)cc3)C(=O)C2=O)c1C
InChIKey: QIKDIZLPGLFBLJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 0, PSA 82.23, QED 0.6
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.58, ALogP 5.07, HBA 3, HBD 2, PSA 71.25, QED 0.31
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2=O)cc1
InChIKey: QSWCRUBECYMXOZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.87, ALogP 2.83, HBA 5, HBD 0, PSA 82.23, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2cncc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: KUNARNUZBISUDV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras-CVIM by human farnesyl transferase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 405.89, ALogP 3.42, HBA 5, HBD 0, PSA 65.16, QED 0.67
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1
InChIKey: XJMLKUIRAXOATH-YZYPPFLQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 264.35, ALogP 2.58, HBA 5, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCCNC(=O)OC(C)(C)C
InChIKey: MOLNVCVRILEEKE-QHAWAJNXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.67, ALogP 2.45, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C
InChIKey: YOAVWEGYPJRGCF-OKZBNKHCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.53, ALogP 1.8, HBA 4, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCC=O
InChIKey: QNIAIIAVCBQMTH-KGLIPLIRSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity evaluated against recombinant human calpain 1
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 0.38, HBA 4, HBD 3, PSA 104.37, QED 0.5
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin (MMP-3)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa (Xa) in a purified enzyme system.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.44, ALogP 3.49, HBA 3, HBD 2, PSA 103.25, QED 0.63
Compound (SMILES): Oc1noc2c1CNCC2
InChIKey: SXXLKZCNJHJYFL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: In vitro affinity for GABA binding sites on purified synaptic membranes from rat brain
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 140.14, ALogP 0.03, HBA 4, HBD 2, PSA 58.29, QED 0.53
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: YVUNEHSVUBACDW-SDLDRHLBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 406.42, ALogP 1.14, HBA 8, HBD 2, PSA 130.42, QED 0.54
Compound (SMILES): CC(=C1CCN(C2CCN(C(=O)c3cccc(C)c3N)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1
InChIKey: NCPWGVWKXROIEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for human Muscarinic acetylcholine receptor M2
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 509.72, ALogP 4.93, HBA 5, HBD 1, PSA 83.71, QED 0.58
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
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 = 130 nM (pChEMBL 6.889999866485596)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of phosphorylation of a random glutamate/tyrosine copolymer in lysates of transfected Sf9 insect cells overexpressing mouse platelet-derived growth factor receptor beta
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 TLR7 in cryopreserved human PBMC assessed as IFN-alpha production after 24 hrs by MSD assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]methylspiperone binding to rat striatal membrane Dopamine receptor D2
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 532.73, ALogP 6.67, HBA 3, HBD 0, PSA 46.61, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)C(C)C
InChIKey: VKLZIEYGJGCALM-UONOGXRCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.43, ALogP 1.11, HBA 4, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c(-c4ccccc4)cn2Cc2ccccc2)C[C@@]3(O)C1C5
InChIKey: MEJFDGHXWAVSFS-ZCPWPLGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards recombinant human Opioid receptor mu 1 transfected in to CHO cells for the displacement of [3H]DAMGO (mu)
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 7852.36 nM (pChEMBL 5.110000133514404)
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), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition against dihydrofolate reductase enzyme of Escherichia coli
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Proline--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Candida albicans
UniProt: P78600
Assay: Aminoacylation activity against Candida albicans prolyl-tRNA synthetase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 318.16, ALogP 4.91, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C)C#N
InChIKey: VOJYWPRFCHLKQV-RYUDHWBXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.37, ALogP 0.47, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): CCCC1(C)CC(=O)N([C@@H](CC)C(N)=O)C1
InChIKey: RNJBGSHJUDJSAL-QHGLUPRGSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 226.32, ALogP 1.29, HBA 2, HBD 1, PSA 63.4, QED 0.77
Compound (SMILES): CC[C@@H](C(N)=O)N1CC(CC2CC2)CC1=O
InChIKey: IHYNOEHNHISISC-AXDSSHIGSA-N
Target: Synaptic vesicle glycoprotein 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02563
Assay: Displacement of [3H]-2-[4-(3-azidophenyl)-2-oxo-1-pyrrolidinyl]butanamide from SV2A levetiracetam binding site in Sprague-Dawley rat cerebral cortex membranes after 120 mins by liquid scintillation counting method
Measurement: Ki <= 1000 nM (pChEMBL 6)
Descriptors: MW 224.3, ALogP 0.9, HBA 2, HBD 1, PSA 63.4, QED 0.75
Compound (SMILES): CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: USIBDKCJHKIPNX-VJOZSWGJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant collagenase-1 (Matrix metalloprotease-1, MMP-1)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.41, ALogP 2.18, HBA 10, HBD 1, PSA 154.11, QED 0.4