lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
InChIKey: WFIIIBVCKSRDRH-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 316.36, ALogP 4.24, HBA 3, HBD 1, PSA 66.02, QED 0.79
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3Cl)cc2)c(C(=O)O)n1C
InChIKey: PLYAKPPEYCWTLQ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 364.83, ALogP 5.14, HBA 3, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1-c1ccc(OC(C)C)cc1
InChIKey: OZTZLWUBTKQNGJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.05, ALogP 7.2, HBA 7, HBD 0, PSA 61.94, QED 0.24
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: ACPNRRBFSYRDDY-HKEUSBCWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.4, ALogP -5.8, HBA 10, HBD 9, PSA 241.84, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: JVKBLHAUEXSZHN-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.6, ALogP 4, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N1
InChIKey: LIRLGPFNGSYNTC-IRXDYDNUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.38, ALogP 1.34, HBA 6, HBD 2, PSA 110.57, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H]2N[C@H](C(=O)NCc3ccccc3)COC2=O)cc1
InChIKey: DAIQEZHJQUQBBA-ROUUACIJSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 354.41, ALogP 1.44, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(O)ccc2[nH]1
InChIKey: HHEQINWJTSBZAS-WHCXFUJUSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.51, ALogP 2.1, HBA 5, HBD 6, PSA 131.52, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: UUICNFFOSAQRRB-ZAQHWYJISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 914.12, ALogP 1.24, HBA 9, HBD 10, PSA 309.32, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H]1COC(=O)[C@H](Cc2ccc(F)cc2)N1)c1ccccc1
InChIKey: XZWIODIVZSHQOA-DOPJRALCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 356.4, ALogP 2.13, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cnc(O)c(Cl)c1
InChIKey: KHTNSTFGQSLPNL-YSSOQSIOSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.91, ALogP 1.67, HBA 6, HBD 5, PSA 128.62, QED 0.38
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: DITGRIWHUBIIMM-UWJYYQICSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.56, ALogP 3.88, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): C[C@H](NC(=O)[C@@H]1COC(=O)[C@H](Cc2ccc(Cl)cc2)N1)c1ccccc1
InChIKey: PYNYAFHIUYHOCC-KKXDTOCCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 372.85, ALogP 2.64, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H]1COC(=O)[C@H](Cc2ccc(Cl)cc2)N1)c1ccccc1
InChIKey: PYNYAFHIUYHOCC-DOPJRALCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.85, ALogP 2.64, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CO[C@@H]1[C@@H](OC)[C@H](N=C(N)N)C[C@H](N=C(N)N)[C@H]1O[C@H]1O[C@H](CN=C(N)N)[C@@H](OC)[C@H](OC)[C@H]1N=C(N)N
InChIKey: DDPWNYDFUBXVGQ-MLFNNEOSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of anthrax lethal factor metalloprotease
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 546.63, ALogP -5.24, HBA 10, HBD 8, PSA 312.98, QED 0.09
Compound (SMILES): CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1
InChIKey: BWBONKHPVHMQHE-UHFFFAOYSA-N
Target: Hydrolase, alpha/beta hydrolase fold family (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O69638
Assay: Inhibition of Mycobacterium tuberculosis recombinant EphE expressed in Escherichia coli BL21 using CMNPC as substrate after 30 mins by fluorescent assay relative to control
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.59, ALogP 6.35, HBA 3, HBD 2, PSA 42.52, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
InChIKey: WWCYUDAAZZAHQN-ZLXQMGRNSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 913.14, ALogP 0.64, HBA 9, HBD 10, PSA 315.11, QED 0.03
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O
InChIKey: RBRLFMSWWXGMNN-HQDDLRASSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 870.11, ALogP 2.77, HBA 8, HBD 8, PSA 250.71, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: KHLGWFUNONXUAQ-HMPJAGLASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 904.13, ALogP 2.83, HBA 8, HBD 8, PSA 250.71, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: CPEOAVXCFOOQLL-YPFSONEJSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 878.09, ALogP 2.29, HBA 8, HBD 8, PSA 250.71, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(C)C)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RPQNJFODSYIOJA-JDYMMFPTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 895.14, ALogP 3.02, HBA 9, HBD 7, PSA 234.92, QED 0.06
Compound (SMILES): CC[C@H](C)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: VMYLLXVEHWMIJC-TVCSDAKWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing step
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2361.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: XTATVCOFLWNNKU-IHBLMEQGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing step
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 2272.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RYNLEFIVXOFFHT-DCSKFTBLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing step
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2757.96
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)O
InChIKey: VKRZGTIWVBLAGS-OXDMTKIGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing step
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2135.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: LYZJISOAUOSUHZ-WMTNGVDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing step
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 2457.95
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(C)C)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: HMVYUUGLVJKQGT-NZAXLHQQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 907.94, ALogP 3.12, HBA 8, HBD 7, PSA 234.92, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCC(C)C)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BHQCOCRDXJJLSZ-NZAXLHQQSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 873.5, ALogP 2.46, HBA 8, HBD 7, PSA 234.92, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(C)C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: KRDKDSRLZLNRCH-WKHHVPBCSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 857.04, ALogP 1.95, HBA 8, HBD 7, PSA 234.92, QED 0.07
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: NUINOBWBMANBMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 405.54, ALogP 2.75, HBA 3, HBD 3, PSA 98.74, QED 0.61
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccc2C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YRUOBBDFEGEUAP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 407.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.56, ALogP 3.51, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LVGVYKSSYHGBED-ZQPNNPFBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 910.13, ALogP 1.71, HBA 8, HBD 9, PSA 275.1, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UTNGRRHYMVOZLR-ZQPNNPFBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 868.09, ALogP 2.4, HBA 8, HBD 8, PSA 236.72, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CIIGSGJRNUYBBN-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 854.07, ALogP 2.01, HBA 8, HBD 8, PSA 236.72, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NIQYJCLSMRFCFM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 897.09, ALogP 1.72, HBA 8, HBD 9, PSA 265.82, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: SZMDPBZWYXWILF-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 941.1, ALogP 1.14, HBA 10, HBD 9, PSA 304.25, QED 0.04
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O
InChIKey: QAEBVSMKCRETFQ-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 839.05, ALogP 3.07, HBA 7, HBD 7, PSA 210.7, QED 0.15
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O
InChIKey: DZLHHFMBZAYQCZ-ZQPNNPFBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 853.08, ALogP 3.46, HBA 7, HBD 7, PSA 210.7, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@H](C)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: PBWNGEMFPZKLHH-GVXSCFBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.69, ALogP 3.1, HBA 6, HBD 1, PSA 96.38, QED 0.48
Compound (SMILES): COCCNc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: LZWYOBQGPUJFQP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 451.94, ALogP 4.7, HBA 7, HBD 2, PSA 84.83, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1COC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N1)c1ccccc1
InChIKey: SFJZUUDKNPCJAG-KKXDTOCCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 383.4, ALogP 1.9, HBA 6, HBD 2, PSA 110.57, QED 0.45
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1-c1ccc2[nH]c(NCCN3CCCC3)nc2c1
InChIKey: LAOLAICCPSJBOW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 491.02, ALogP 5.15, HBA 7, HBD 2, PSA 78.84, QED 0.34
Compound (SMILES): CN(CCN1CCCC1)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1
InChIKey: JTUYSPGSVTWGLQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.05, ALogP 5.18, HBA 7, HBD 1, PSA 70.05, QED 0.34
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(C(=O)O)c1
InChIKey: AZKMWSZOGOJTPW-ZYMOGRSISA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 445.5, ALogP 0.72, HBA 6, HBD 6, PSA 158.82, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H]1COC(=O)[C@H](Cc2ccc(O)cc2)N1)c1ccccc1
InChIKey: VTCVUCWUFOYVKZ-KKXDTOCCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 354.41, ALogP 1.7, HBA 5, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): COc1ccc(-n2c(N(C)C)nc3cc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)ccc32)cc1
InChIKey: NNZNBACALDNMRJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 528.04, ALogP 6.18, HBA 8, HBD 0, PSA 65.18, QED 0.27
Compound (SMILES): CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1C
InChIKey: KTKFYAKLGPAHKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.94, ALogP 4.72, HBA 7, HBD 0, PSA 55.95, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O
InChIKey: OJYTVPJQLZMGSN-MGSBGFIHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 853.08, ALogP 3.31, HBA 7, HBD 7, PSA 210.7, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: OUDFZDKHZGNBTM-ZQPNNPFBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 853.08, ALogP 3.31, HBA 7, HBD 7, PSA 210.7, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LOZDPFBVQFEVJZ-PHHHQBPDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 867.1, ALogP 3.7, HBA 7, HBD 7, PSA 210.7, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QOCOPNWXTXIJOK-WKSNNGRJSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 879.12, ALogP 3.85, HBA 7, HBD 7, PSA 210.7, QED 0.16
Compound (SMILES): CN(C)c1nc2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cc2n1C
InChIKey: YMDKGGMAMAEFNG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against MCH1R expressed in CHO cells assessed as inhibition of MCH-induced EC80 thrombin response by luciferase reporter gene assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.94, ALogP 4.72, HBA 7, HBD 0, PSA 55.95, QED 0.41
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCC2)c2ccc(C(=O)O)c(C(=O)O)c21
InChIKey: RFYDSALXXRYYFC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 353.37, ALogP 4.49, HBA 4, HBD 2, PSA 92.67, QED 0.72
Compound (SMILES): O=C(NCC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XGXVIKAOHWOFHU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.56, ALogP 3.51, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(C)c1OCc1ccccc1
InChIKey: OZQSSEDRYOVLSY-WUBHUQEYSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.65, ALogP 4.11, HBA 5, HBD 4, PSA 104.73, QED 0.27
Compound (SMILES): O=C(COc1cccc2ccccc12)NC(CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: GHMUZYAVZXWJIP-BPGUCPLFSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.56, ALogP 2.84, HBA 5, HBD 4, PSA 104.73, QED 0.33
Compound (SMILES): CC(C)[C@@H]1N[C@H](C(=O)NCc2ccccc2)COC1=O
InChIKey: SAUGWTSYDYKCRT-STQMWFEESA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 0.84, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CCC(C)[C@@H]1N[C@H](C(=O)NCc2ccccc2)COC1=O
InChIKey: XCVAPGUOULEGBH-VNXPTHQBSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 290.36, ALogP 1.23, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(C)c1O
InChIKey: MQPIZZYYYNDDAG-QRWMCTBCSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.53, ALogP 2.24, HBA 5, HBD 5, PSA 115.73, QED 0.39
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc(C(=O)O)n1
InChIKey: SQJPEHITWWKEFP-BZSJEYESSA-N
Target: Beta-lactamase L1 (SINGLE PROTEIN), Stenotrophomonas maltophilia
UniProt: P52700
Assay: Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.49, ALogP 0.41, HBA 6, HBD 5, PSA 151.48, QED 0.34
Compound (SMILES): CSCC[C@@H]1N[C@H](C(=O)NCc2ccccc2)COC1=O
InChIKey: SZDGKRGYPPZBRE-STQMWFEESA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.4, ALogP 0.94, HBA 5, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DJQYSPMWBMYXMM-QAACDOCTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 820.01, ALogP 0.1, HBA 8, HBD 9, PSA 275.1, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](C)NC1=O
InChIKey: QGUSWOLCRBDITI-XJVAENRWSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 870.07, ALogP 0.84, HBA 8, HBD 10, PSA 283.89, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FDLWVTUXYSIUCI-LFXFVITASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 813.96, ALogP -0.63, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RCANPSOYHAFQSD-IAXXQWKVSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 780.97, ALogP -0.38, HBA 8, HBD 8, PSA 259.31, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ROWZFVYENIKQFB-AVWFULIKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 811, ALogP 2.29, HBA 7, HBD 7, PSA 210.7, QED 0.17
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccccc2)N1
InChIKey: ORMAGLLOPOBCBO-IRXDYDNUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 1.43, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)[C@@H]1COC(=O)[C@H](Cc2ccccc2)N1
InChIKey: JBQUJNWFGSSCHH-HOTGVXAUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.4, ALogP 1.56, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)N1
InChIKey: DBEVZLWMFYHUHC-IRXDYDNUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 342.37, ALogP 1.57, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1COC(=O)[C@H](Cc2ccc(Cl)cc2)N1
InChIKey: AGEYIXHVDFWGDN-IRXDYDNUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Ability to block calcium channel T type 3.1v expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.83, ALogP 2.08, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.58, ALogP 5.24, HBA 2, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CQIDMTXTVVPATC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 439.56, ALogP 3.51, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YGJKWCVMYKAYOD-LVRNBHEBSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 893.12, ALogP 3.57, HBA 8, HBD 7, PSA 210.7, QED 0.12
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: PKOZYDKNIUFQDZ-QOPRFGGMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 937.15, ALogP 4.66, HBA 7, HBD 7, PSA 210.7, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: SABUYMXTPBLLLN-JTPIDVRLSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 937.16, ALogP 4.66, HBA 7, HBD 7, PSA 210.7, QED 0.1
Compound (SMILES): O=C(O)CCC(=O)N1CCC(CNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: CQPDXZDDEDTFIO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.51, ALogP 2.36, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WXEDXHQFMNILKZ-CTGIVLKDSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]-Ang II from pig uterus myometrium angiotensin II type 2 (AT2) receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1071.25
Compound (SMILES): CC[C@H](C)[C@@H]1Nc2c(Cc3ccc(O)cc3)cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)cc2CN(CC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: VQPFNGHGEBYHLU-GUZINXMVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrium
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 913.05, ALogP 1.23, HBA 11, HBD 10, PSA 325.2, QED 0.04
Compound (SMILES): CC[C@H](C)[C@@H]1Nc2c(Cc3ccc(O)cc3)cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)cc2CN(CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: WHZVHCDJQPSKEV-CANRTOTLSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrium
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1050.19
Compound (SMILES): CC[C@H](C)[C@@H]1Nc2c(Cc3ccc(O)cc3)cc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)cc2CN(CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: QLHVOKAORWUHPJ-RSYVWOFOSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrium
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1149.32
Compound (SMILES): O=C1C(=C(O)c2ccc(Cl)c(Cl)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: FJMWNNUEATXBRL-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 494.16, ALogP 6.56, HBA 3, HBD 1, PSA 60.85, QED 0.25
Compound (SMILES): CN(C)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: JDXONFGBSUBGTN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 256.23, ALogP 3.03, HBA 3, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): CCN(CC)c1ccc2nc(O)cc(C(F)(F)F)c2c1
InChIKey: GYBBTRBXNXRHPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.28, ALogP 3.81, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
InChIKey: ULBPQWIGZUGPHU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor in CV1 cells measured as inhibition of DHT-stimulated luciferase reporter gene activity by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.22, ALogP 4.48, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): O=C(O)CCC(=O)Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: SXYHOLGRVIFIIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.68, ALogP 0.38, HBA 6, HBD 4, PSA 141.49, QED 0.6
Compound (SMILES): COC(=O)CCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SZGAPLIRORJXMB-KLKQPUDMSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.75, ALogP 6.46, HBA 5, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3[C@@H]4CC[C@H]([C@H](C)CNC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: OCZXUHUGJOKXQQ-NBJDSSPBSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.78, ALogP 5.7, HBA 6, HBD 3, PSA 113.96, QED 0.26
Compound (SMILES): C[C@H](CNCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AKSZCKNBEJCUHG-MRTQKXPXSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.58, ALogP 4.24, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): O=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)N1c1ccc(Cl)c(Cl)c1
InChIKey: KBOPONVQGFIHKE-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.05, ALogP 4.99, HBA 2, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): C[C@H](CNCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JVCKCYKRSUUGRH-WKYKGEOCSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.63, ALogP 5.02, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): O=C1CC(=O)N(c2cccc(Cl)c2)N1c1cccc(Cl)c1
InChIKey: RATWLGHYRIQFQW-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 321.16, ALogP 3.68, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: KBSBYBWXCJWKAS-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 497.33, ALogP 5.43, HBA 5, HBD 1, PSA 87.15, QED 0.22
Compound (SMILES): CC(C(O)=C1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1cccc2ccccc12
InChIKey: WNKFBHUJKVXLLX-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 < 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 503.39, ALogP 7.06, HBA 3, HBD 1, PSA 60.85, QED 0.18
Compound (SMILES): O=C(Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl)c1ccccc1
InChIKey: XEMZUVPZULSARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 331.72, ALogP 1.83, HBA 5, HBD 3, PSA 104.19, QED 0.62
Compound (SMILES): COC(=O)CCCCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QJUAXODEEXVVSK-WFZFLSAASA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.78, ALogP 6.85, HBA 5, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): C[C@H](CNCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QSKIHUNBYZFLGI-KIAFMRRQSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 431.66, ALogP 5.41, HBA 3, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): O=C1CC(=O)N(c2ccc(F)cc2)N1c1ccc(F)cc1
InChIKey: IENHKOXCJLCCJO-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 > 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 288.25, ALogP 2.65, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: XBZDZUQDUMIIPV-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 405.84, ALogP 4.24, HBA 5, HBD 2, PSA 76.26, QED 0.53
Compound (SMILES): C[C@H](C(=O)NCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SYAGMHJYAAEYAK-SEZHWXGKSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.56, ALogP 3.76, HBA 3, HBD 3, PSA 86.63, QED 0.62
Compound (SMILES): C[C@H](CNCCCCCC(=O)O)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WMZFNPVKHXBOLV-AAMLSXOSSA-N
Target: Cycloartenol-C-24-methyltransferase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9LM02
Assay: Inhibition of Leishmania major recombinant 24-SMT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.69, ALogP 5.8, HBA 3, HBD 3, PSA 69.56, QED 0.31
Compound (SMILES): O=C(O)c1ccc(C(O)=C2C(=O)N(c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: RHCZTOVMZMUOCW-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08373
Assay: Inhibition of MurB activity
Measurement: IC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 469.28, ALogP 4.96, HBA 4, HBD 2, PSA 98.15, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2cc3c(=O)n(O)c(=O)[nH]c3cc2Cl)cc1
InChIKey: NXQOIIKCWXOUFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.72, ALogP 1.53, HBA 6, HBD 4, PSA 141.49, QED 0.51