lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CO)C(=O)N1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CC2)CC1
InChIKey: ZREREATVBFEIBH-BXXZMZEQSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat Geranylgeranyl transferase (GGPT)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 604.98, ALogP 2.78, HBA 6, HBD 2, PSA 103, QED 0.54
Compound (SMILES): CCOC(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: VWQAEIOJOMGRIT-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP -0.61, HBA 8, HBD 0, PSA 88.12, QED 0.7
Compound (SMILES): O=C(O)CCCO
InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Binding affinity towards [3H]GHB binding site
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: UQVFPVMLTBNEKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki < 0.11 nM (pChEMBL 9.958999633789062)
Descriptors: MW 311.43, ALogP 4.06, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CSC
InChIKey: RTCNQSGQNAAYMT-HOTGVXAUSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.53, ALogP 1.35, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC
InChIKey: PEHGSOABNCOXTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 379.42, ALogP 2.82, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): CCC(CC)n1c(C(C)C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: CMDIFEGBCSWKEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 311.43, ALogP 4.23, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1NCCCCCCNC(=O)[C@@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: OPWNEOGETBCGSN-QHKMOASESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was evaluated for the inhibition of binding of [125I]-CGP 42112A to AT2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 934.22, ALogP 5.84, HBA 10, HBD 7, PSA 212.81, QED 0.03
Compound (SMILES): C#CCCc1c[nH]cn1
InChIKey: IGWFXUHNYJCMLQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 120.16, ALogP 0.98, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)[C@@H](N)[C@@H](C)O)c21
InChIKey: RAKYKJWUUUKCCW-MPLBGYFPSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) in presence of ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.4, ALogP 1.08, HBA 5, HBD 5, PSA 120.6, QED 0.4
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)[C@@H]2CSCN2C(=O)OC(C)(C)C)cc1
InChIKey: APEZAVRXLYETFX-GOTSBHOMSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.76, ALogP 4.85, HBA 8, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): CC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: HIJDADBORWRDJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.5, ALogP 5.78, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COCC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: RZQOZDQCODMKDK-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.79, ALogP 4.44, HBA 7, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: XYXSUXVWOJXCIE-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 701.78, ALogP 1.51, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CC(C)C
InChIKey: CHMMYAJJHWJWON-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 523.72, ALogP 4.85, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): O=C(O)C(CS)NCc1ccccc1
InChIKey: UAYNVVPNQUUEEZ-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 211.29, ALogP 1.16, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): O=C(O)C(CS)Nc1ccccc1
InChIKey: LGEYIBKMWLDPJV-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 197.26, ALogP 1.48, HBA 3, HBD 3, PSA 49.33, QED 0.64
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3ccc(Cl)s3)cc12
InChIKey: GDFBAJHUEIJZGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 304.85, ALogP 4.65, HBA 2, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C/N=C(/N)Nc1ccc(OCC2CCCCC2)c(OCc2ccccc2)c1
InChIKey: CPNMTTAKYKDAPT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.49, ALogP 4.58, HBA 3, HBD 2, PSA 68.87, QED 0.56
Compound (SMILES): COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)C2CCCCC2)cc1
InChIKey: ZKUCECSKVYRNEE-QHCPKHFHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.64, ALogP 5.12, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: MHKOPHMNUJDPEB-NVAZTIMOSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1289.65
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCC(NC(=O)C2CCC(NC(=O)C3CCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC3)CC2)CC1)C(N)=O
InChIKey: OJNDPXXOPVMGLQ-JVPJDNMWSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1245.64
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CCC(NC(=O)[C@H](CCCCN)NC(=O)C2CCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)CC2)CC1)C(N)=O
InChIKey: PPGVTWGSTYXWOM-UPLKNMGCSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1248.64
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: NQNRVEHFZGNIRX-INXYWQKQSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1347.69
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: QDVBWCNALUWMCA-NVAZTIMOSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1298.62
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2)n1
InChIKey: BOBLTMKWXURBGT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.51, ALogP 4.62, HBA 6, HBD 3, PSA 74.79, QED 0.36
Compound (SMILES): Cc1cccc(-c2nc[nH]c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: KNUMVWSAHPBUMT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.38, ALogP 3.24, HBA 4, HBD 1, PSA 55.61, QED 0.62
Compound (SMILES): CN(Cc1ccccc1F)C(=O)c1cccn1C
InChIKey: BDICMOPHYLCJBP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 246.28, ALogP 2.44, HBA 2, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc[nH]1
InChIKey: HDVIQRKATXBZHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 214.27, ALogP 2.29, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): Cc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2)n1
InChIKey: IXGGMKCHAZTPHZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 314.44, ALogP 4.21, HBA 5, HBD 3, PSA 74.79, QED 0.5
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Nc2cccc(F)c21
InChIKey: AKOSZLBIPKPADG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 259.26, ALogP 2.79, HBA 3, HBD 2, PSA 50.41, QED 0.83
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(F)cc1c2C(=O)O
InChIKey: BXZNPPRHZXWPSN-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.36, ALogP 1.92, HBA 7, HBD 2, PSA 118.72, QED 0.48
Compound (SMILES): C=CCOC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: RFGNDCUXXPPEAD-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 597.8, ALogP 5.59, HBA 7, HBD 2, PSA 96.97, QED 0.29
Compound (SMILES): CC(C)COC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
InChIKey: OWZASFXHYRZCBP-VMPREFPWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channels in IMR-32 cells.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 613.85, ALogP 6.06, HBA 7, HBD 2, PSA 96.97, QED 0.28
Compound (SMILES): COc1cc(CCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: VXEQKXPGFLRRTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Compound was tested for inhibition activity against rat liver lipophilic Dihydrofolate reductase (DHFR).
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 344.42, ALogP 2.33, HBA 7, HBD 2, PSA 105.51, QED 0.83
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1Cl
InChIKey: VIWKJQUUNJGRMU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.86, ALogP 5.06, HBA 5, HBD 1, PSA 79.55, QED 0.6
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1C(F)(F)F
InChIKey: DOBAMTNAGGMTSB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.41, ALogP 5.42, HBA 5, HBD 1, PSA 79.55, QED 0.54
Compound (SMILES): CCCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl
InChIKey: AGMBPZJFHBMGNN-ZWKOTPCHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Concentration required to activate luciferase expression in MCF-7-2a cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.26, ALogP 4.94, HBA 4, HBD 2, PSA 56.06, QED 0.81
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1Br
InChIKey: DMMQTLBLUKOVDU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.31, ALogP 5.17, HBA 5, HBD 1, PSA 79.55, QED 0.54
Compound (SMILES): CN(C)C(=O)Oc1cccnc1CO
InChIKey: IEDDELXMBQXJGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory activity against Acetylcholinesterase (AChE)
Measurement: Ki = 52110 nM (pChEMBL 4.28000020980835)
Descriptors: MW 196.21, ALogP 0.63, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: BYBLEWFAAKGYCD-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.13, ALogP 6.45, HBA 3, HBD 0, PSA 27.05, QED 0.46
Compound (SMILES): Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: PTAHPHXWCJDLHU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 270.33, ALogP 2.11, HBA 4, HBD 4, PSA 78.51, QED 0.5
Compound (SMILES): O=C(CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIKey: WGHIRYPZICNFTM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]- Bolton-Hunter CCK-26-33 binding to Cholecystokinin type A receptor of rat pancreas
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 633.79, ALogP 6.49, HBA 5, HBD 3, PSA 109.52, QED 0.15
Compound (SMILES): CCOC(=O)CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: QKFRLVCLKWZGIU-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: TNF-alpha production in PBMC by ELISA method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.31, ALogP -0.22, HBA 8, HBD 0, PSA 88.12, QED 0.71
Compound (SMILES): CCCCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)(C)C
InChIKey: DRZMRPPLYPKPTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 311.43, ALogP 3.85, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CC(C)(C)CCC#CC1CC1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): C(#CC1CC1c1c[nH]cn1)CCCCc1ccccc1
InChIKey: FIPDHFMNUIGIFM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 264.37, ALogP 3.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): Nc1ncnc2cc(CN3CCN(Cc4nc5cc(Cl)c(Cl)cc5[nH]4)CC3=O)ccc12
InChIKey: NXQLRMYNKIGQDG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki >> 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 456.34, ALogP 3.24, HBA 6, HBD 2, PSA 104.03, QED 0.49
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIKey: RWAJCTRARSQVRU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.86, ALogP 4.94, HBA 2, HBD 2, PSA 59.64, QED 0.5
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CC(N)C(=O)O)c2)cc(-c2ccccc2O)nc1N
InChIKey: IMTYKXKLRINIBM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.43, ALogP 2.32, HBA 7, HBD 5, PSA 175.35, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXZGHAZJRFIFIX-RCWIFLETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle strips.
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 894.09, ALogP 3.63, HBA 7, HBD 9, PSA 232.2, QED 0.05
Compound (SMILES): O=C(O)C(CS)NCC1CCCCC1
InChIKey: CDHSJRFBEVAUKF-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 217.33, ALogP 1.54, HBA 3, HBD 3, PSA 49.33, QED 0.61
Compound (SMILES): CCC(C)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: SRIKSRIESRUOBY-ILRLXPBVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.72, ALogP 4.99, HBA 5, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccccc2-c2cccnc2)cc1
InChIKey: BJWAGVYCSKOVJN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against recombinant human Prostaglandin G/H synthase 2 obtained from baculovirus
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 309.39, ALogP 3.82, HBA 3, HBD 0, PSA 47.03, QED 0.74
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(NC(c2ccccc2)c2ccccc2)n1
InChIKey: ABEISAYFSWNEFB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 436.63, ALogP 6.08, HBA 6, HBD 3, PSA 74.79, QED 0.19
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCc4ccccc4C3)[C@@H]12
InChIKey: OJKKZNGEMBSWMR-IWAQDRFTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.56, ALogP 4.83, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCNC34CC5CC(CC(C5)C3)C4)[C@@H]12
InChIKey: IUGZRXJFRMNKAL-RSXFDSQPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards human muscarinic M1 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.62, ALogP 5.33, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): NC1=NC(C2CCC2)Nc2cccc(F)c21
InChIKey: TWDKMKHCHFFGDT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 219.26, ALogP 2.08, HBA 3, HBD 2, PSA 50.41, QED 0.76
Compound (SMILES): CCOC(=O)c1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIKey: PSWVBLIRMZQLSV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.46, ALogP 2.03, HBA 10, HBD 1, PSA 126.18, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(-c3cccnc3)[nH]c2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: DNTYLQGBZLGVPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.47, ALogP 4.3, HBA 5, HBD 1, PSA 68.5, QED 0.5
Compound (SMILES): CC(C)c1cccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)c1
InChIKey: VLZWWLJWKCJAEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 428.56, ALogP 5.79, HBA 5, HBD 1, PSA 55.61, QED 0.39
Compound (SMILES): CO[C@@]1(C)C[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: ZGFASEKBKWVCGP-MGPUTAFESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.36, ALogP 4.07, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): CS/C(=N\CCc1ccccc1Cl)Nc1ccc(Br)cn1
InChIKey: IXROSZCGCHGTIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.73, ALogP 4.87, HBA 3, HBD 1, PSA 37.28, QED 0.6
Compound (SMILES): Clc1ccccc1CC/N=C(/Nc1ccc(Br)cn1)SCc1ccccc1
InChIKey: YKDSGTQDZRTRNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.83, ALogP 6.44, HBA 3, HBD 1, PSA 37.28, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCCNCc2ccccc2)C1=O
InChIKey: HWNQVTBBTZQNJG-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 772, ALogP 4.42, HBA 8, HBD 6, PSA 177.78, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
InChIKey: KWDURXSIERPOJL-JAUPIYOJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 906.14, ALogP 6.47, HBA 9, HBD 5, PSA 195.29, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCO)C1=O
InChIKey: HEWHCKBDARUOCD-IIZANFQQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 668.84, ALogP 2.23, HBA 8, HBD 6, PSA 185.98, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCOCc2ccccc2)C1=O
InChIKey: DHSAEYMRZMLXMP-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 758.96, ALogP 4.45, HBA 8, HBD 5, PSA 174.98, QED 0.12
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-LYGPFTKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, thrombin cleavage of the chromogenic substrate
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: ZFVBZXLFBOQGBY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki < 0.06 nM (pChEMBL 10.222000122070312)
Descriptors: MW 297.41, ALogP 3.67, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): C(#CC1CC1c1c[nH]cn1)CCC1CCCCC1
InChIKey: RIUKBQARIDWZSC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 242.37, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RKQFVUBIJJZIKF-RYUDHWBXSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 372.52, ALogP 0.38, HBA 6, HBD 4, PSA 100.19, QED 0.47
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)C(N)CC(=O)O)c2)cc(-c2ccccc2O)nc1N
InChIKey: INVTWZWNKOXKRX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.43, ALogP 2.32, HBA 7, HBD 5, PSA 175.35, QED 0.41
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccc(I)cc32)C1=O
InChIKey: IGADAULCOXJLII-LFIBNONCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of bovine topoisomerase I, using cleavable complex assay.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 518.26, ALogP 1.71, HBA 7, HBD 2, PSA 114.7, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCC(=O)O
InChIKey: UAMCDXMHFCRRRM-ZDZADGERSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 596.63, ALogP 1.66, HBA 7, HBD 4, PSA 171.21, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(CC(=O)O)C(=O)O
InChIKey: QBQGYJPYBHWMGF-IRIHCNEDSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 654.66, ALogP 1.5, HBA 8, HBD 5, PSA 208.51, QED 0.18
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N1CCOCC1
InChIKey: BZNQQPUBAAHLPN-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.67, ALogP 3.59, HBA 6, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCCCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: MKGWMUPMHSGPSN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.53, ALogP 5.02, HBA 3, HBD 2, PSA 68.87, QED 0.28
Compound (SMILES): C/N=C(/N)Nc1ccc(OCCCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: MOJZYEHPYHJGCX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 389.5, ALogP 4.63, HBA 3, HBD 2, PSA 68.87, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1
InChIKey: RTLNMGAQEOBANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.41, ALogP 4.02, HBA 4, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: OTGQIQQTPXJQRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.55, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): CC(C)CC(=O)C(=O)O
InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N
Target: Monocarboxylate transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63344
Assay: TP_TRANSPORTER: inhibition of lactate uptake in Xenopus laevis oocytes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 130.14, ALogP 0.69, HBA 2, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CC[C@H](C)C[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OYONMVYXOATHOY-OXJNMPFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.53, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: FDCOCMQCSJDOLN-UWDVWBIHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 698.75, ALogP 3.25, HBA 7, HBD 4, PSA 179.05, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: ARZSEMSWUFDLOI-DJHGOXGWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccc3c(c2)OCCO3)ccc1C#N)C(=O)O
InChIKey: XWGADPMIJIHBBB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.44, ALogP 4.42, HBA 6, HBD 1, PSA 98.01, QED 0.59
Compound (SMILES): COc1cc(COc2ccc(C#N)c(OC(C(=O)O)c3ccccc3C)c2)cc(OC)c1OC
InChIKey: ISFQGZBEYXXUNF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 463.49, ALogP 4.68, HBA 7, HBD 1, PSA 107.24, QED 0.46
Compound (SMILES): C/N=C(/N)Nc1ccc(OCc2ccccc2)c(OC2CCCC2)c1
InChIKey: GEVZVRDKYNJLQD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Binding affinity against C5a anaphylatoxin chemotactic receptor assayed on human monocyte cell line U937
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 3.94, HBA 3, HBD 2, PSA 68.87, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C2CCNCC2)cc1
InChIKey: VCYINWSCVBPDFN-HXUWFJFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 433.53, ALogP 1.76, HBA 6, HBD 3, PSA 107.97, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccn2)[C@H](C(=O)NO)C(C)C)cc1
InChIKey: ALGODWWXKQXHJA-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): C(#CC1CC1c1c[nH]cn1)CCC1CCCC1
InChIKey: FURHOQAKGUZQLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 228.34, ALogP 3.49, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): CC(C)CCC#CC1CC1c1c[nH]cn1
InChIKey: OWZPODIBWTYIFN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 202.3, ALogP 2.95, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CCCC#CC1CC1c1c[nH]cn1
InChIKey: PSBKOCDAJZKKOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]Nalpha-methylhistamine displacement.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 174.25, ALogP 2.32, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C2CCCC2)cc1
InChIKey: GVDQXCDJMFQLTH-HXUWFJFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.52, ALogP 2.95, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CCCCNC(=O)Oc2ccccc2)C(=O)NO)cc1
InChIKey: QONXLCBLIJQPOY-RUZDIDTESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibitory activity against mouse macrophage metalloelastase (MME) using [3H]elastin as a substrate
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.63, ALogP 3.72, HBA 7, HBD 3, PSA 134.27, QED 0.17
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCS
InChIKey: GFAYSLUXLOUBKS-HOTGVXAUSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.53, ALogP 1.31, HBA 4, HBD 4, PSA 87.3, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CS)C(C)O
InChIKey: GFDSFXBDLAUYHU-NVAMKISNSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.44, ALogP -0.74, HBA 5, HBD 5, PSA 107.53, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+](C)[O-])NC(=O)CS
InChIKey: RIWGGIBTQIYKGG-HCDOGKATSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.51, ALogP -0.75, HBA 5, HBD 4, PSA 110.36, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)CS
InChIKey: OKCSKGPZIGXKHC-STQMWFEESA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48032
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-3 (MMP-3) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.51, ALogP 0.24, HBA 5, HBD 4, PSA 87.3, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C3CCC2C3)cc1
InChIKey: LGVZBTDYYYXPGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.44, ALogP 4.57, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)c1c[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IFPPQJPVEIMDKB-LNCSACRASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for the antagonistic activity against substance P receptor in guinea pig myenteric plexus longitudinal muscle strips.
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 917.13, ALogP 5.32, HBA 7, HBD 9, PSA 231.78, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(F)(C(=O)O)C(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: PQYZQUWBIUZVFZ-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 763.78, ALogP 1.21, HBA 8, HBD 8, PSA 271.39, QED 0.06
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c[nH]nc3-c3cccc(C(F)(F)F)c3)ccc21
InChIKey: KSPOJZNAWMACAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.4, ALogP 4.92, HBA 4, HBD 1, PSA 55.61, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2
InChIKey: RLPGHWGMNJDXPL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity of compound against human inducible nitric oxide synthase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.38, ALogP 1.83, HBA 6, HBD 2, PSA 79.95, QED 0.83
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCCC(=O)[O-])c2)cc(-c2ccccc2O)nc1N.[Na+]
InChIKey: DYVNKGFKSJZALK-UHFFFAOYSA-M
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.44, ALogP 3.77, HBA 6, HBD 4, PSA 149.33, QED 0.46
Compound (SMILES): COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: HEDPACPYFUGUAZ-BXBRYHBFSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 610.66, ALogP 1.75, HBA 8, HBD 3, PSA 160.21, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1)C(C)C
InChIKey: ATLVWGHZVYJSFD-VYCPFJESSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 600.62, ALogP 2.41, HBA 6, HBD 4, PSA 161.98, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: KRJZRSZIDUORFM-UWDVWBIHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 662.69, ALogP 3.7, HBA 6, HBD 4, PSA 161.98, QED 0.2
Compound (SMILES): CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: XRJYMPKANIKEBH-KXNJDZORSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 636.67, ALogP 1.82, HBA 7, HBD 4, PSA 179.05, QED 0.24
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2cccc3c2OCO3)ccc1C#N)C(=O)O
InChIKey: UXUCGIHLCOKEBF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 1, PSA 98.01, QED 0.61
Compound (SMILES): N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1OC(C(=O)O)c1ccccc1
InChIKey: FNGMUDVQNLIJNQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.39, ALogP 4.07, HBA 6, HBD 1, PSA 98.01, QED 0.63
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C(=O)O)OCCO3
InChIKey: PLIJIBZEBJNLOZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 450.4, ALogP 1.55, HBA 9, HBD 2, PSA 137.18, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CFADQZMIUQTSPC-CZEMMQRTSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 686.75, ALogP 3.27, HBA 7, HBD 4, PSA 171.21, QED 0.22
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2cccc(C)c2C)n1
InChIKey: UKYXZPJSWMKPCU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 374.56, ALogP 5.24, HBA 6, HBD 3, PSA 74.79, QED 0.32
Compound (SMILES): N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1OC(C(=O)O)c1ccccc1Cl
InChIKey: JVABDLCJTCTTMD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.83, ALogP 4.72, HBA 6, HBD 1, PSA 98.01, QED 0.57