lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: GIAQQXUCTFYCHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 533.47, ALogP 6.22, HBA 4, HBD 0, PSA 55.2, QED 0.29
Compound (SMILES): CN(Cc1ccccc1Cl)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C
InChIKey: PRUNAWUFIXUODD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 435.89, ALogP 4.67, HBA 4, HBD 0, PSA 55.2, QED 0.47
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl
InChIKey: USSIXGBHVSJZPO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 584.12, ALogP 6.23, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XYVMADLAVILVLD-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 798.9, ALogP 2.73, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FNPYKAXPXOTPIV-YKKXUYLKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 875, ALogP 4.31, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CITGVGHWOPZVLZ-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 839.01, ALogP 3.93, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: LPQUXJUIJVQRQR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 518.46, ALogP 6.52, HBA 3, HBD 0, PSA 42.31, QED 0.29
Compound (SMILES): Cc1cc(C)cc(CN(C)C(=O)c2c(-c3ccccc3C)c3ccccc3c(=O)n2C)c1
InChIKey: SBIVMYBYKVLWQU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.54, ALogP 5.4, HBA 3, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): O=C(NO)C1COC(c2ccc(OCc3ccccc3C(F)(F)F)c(F)c2)=N1
InChIKey: IAFKXZUKEUBOKU-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.31, ALogP 3.07, HBA 5, HBD 2, PSA 80.15, QED 0.46
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2ccccc2)C(F)(F)F)c(O)nc1C
InChIKey: IJKRFIRPCMPTFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 389.42, ALogP 5.05, HBA 3, HBD 1, PSA 42.35, QED 0.73
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@@H](N=C(N)N)C(C)(C)C
InChIKey: JWVTXNFJOZMBPJ-JTHBVZDNSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse interleukin-2 alpha receptor by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.59, ALogP 1.09, HBA 5, HBD 4, PSA 148.9, QED 0.19
Compound (SMILES): CC(C)(C)NC(=O)C1(CCc2ccccc2)OC(O)=C(Cc2ccccc2)C1=O
InChIKey: YSSWAIQWXSYOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.48, ALogP 3.88, HBA 4, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C1(CCc2ccccc2)OC(O)=C(CCc2ccccc2)C1=O
InChIKey: YBBVPPCGBMQPIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.51, ALogP 4.27, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1OC(C)=O
InChIKey: VYHDUKBTYSBUGL-KLPMVSHISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 730.81, ALogP 4.02, HBA 12, HBD 2, PSA 171.96, QED 0.16
Compound (SMILES): O=C(NO)C1COC(c2ccc(O)cc2)=N1
InChIKey: OESQSFUHCBJLRA-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 222.2, ALogP 0.04, HBA 5, HBD 3, PSA 91.15, QED 0.49
Compound (SMILES): CNC(=O)C[C@H]1CCCN(C(=N)N)C1
InChIKey: MRADEWHTWCHGDS-SSDOTTSWSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse Interleukin-2 receptor alpha
Measurement: IC50 >> 10000000 nM (pChEMBL 2)
Descriptors: MW 198.27, ALogP -0.27, HBA 2, HBD 3, PSA 82.21, QED 0.42
Compound (SMILES): COc1cccc(-c2ccc3c(n2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIKey: UTOVJXXCCCGZAK-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.41, ALogP 4.91, HBA 4, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): c1ccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)cc1
InChIKey: GUVZSNZDGRSOLX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 328.42, ALogP 4.93, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)CCc1c-2nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: AHMAPXHPIHQQKF-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 383.42, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3C(F)(F)F)cc1CC2.[Na+]
InChIKey: DVVNNNUDKADPHZ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.39, ALogP 6.52, HBA 2, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(C3CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C4CCCCC4)CC3)[nH]n2)c(Cl)c1
InChIKey: GLKNUOOUFSETKT-XMMPIXPASA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 530.07, ALogP 2.78, HBA 5, HBD 4, PSA 151.72, QED 0.3
Compound (SMILES): N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(O)cc3Cl)[nH]n2)CC1)C1CCCCC1
InChIKey: XANLXYJFKAWHLL-HSZRJFAPSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 516.05, ALogP 2.69, HBA 5, HBD 6, PSA 160.22, QED 0.25
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc(Cl)c2)cc1
InChIKey: HEAHQAGTRZLTTN-AATRIKPKSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 230.72, ALogP 3.33, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): O=C(NO)C1COC(c2ccc(OCc3cccc(C(F)(F)F)c3)c(F)c2)=N1
InChIKey: ZPUWKFVFBNTWDC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.31, ALogP 3.07, HBA 5, HBD 2, PSA 80.15, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3cc(C)nc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: AEDSIDNRLSIRPU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 568.08, ALogP 6.11, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3ccnc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: FCGSNXZAIYCCPV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.05, ALogP 5.8, HBA 7, HBD 2, PSA 98.14, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-c3cccc(C)n3)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: YCMNWTKLMGXKMK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.07, ALogP 6.68, HBA 6, HBD 2, PSA 93.21, QED 0.24
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nnc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: PQAMVIMCMPXPBL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 569.07, ALogP 5.51, HBA 8, HBD 2, PSA 111.03, QED 0.28
Compound (SMILES): O=S(=O)(NCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: CKQJIDQDQRXNNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 342.85, ALogP 2.01, HBA 3, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NCC(O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: FITBNCMDDVVHAC-JRZXTGLJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 660.77, ALogP 2.39, HBA 8, HBD 6, PSA 183.16, QED 0.12
Compound (SMILES): CCCCOC(C#CC1CC1)(c1cc(CC)c(C)nc1O)C(F)(F)F
InChIKey: WSKKQJCILNSNFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.4, ALogP 4.65, HBA 3, HBD 1, PSA 42.35, QED 0.6
Compound (SMILES): CC(C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1
InChIKey: VMPXKFBRICFDMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.51, ALogP 4.45, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ADFMQQPPBWQBPO-HUBLWGQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human washed platelet aggregation
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 486.53, ALogP -3.75, HBA 7, HBD 8, PSA 261.19, QED 0.06
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4c(OC)ncnc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: NZUSPJIUBAALSR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 636.11, ALogP 5.75, HBA 10, HBD 2, PSA 133.15, QED 0.2
Compound (SMILES): CN(C)c1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: UDGGUTDFBRUVPL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 249.27, ALogP 0.4, HBA 5, HBD 2, PSA 74.16, QED 0.6
Compound (SMILES): C=CCCOc1ccc(C2=NC(C(=O)NO)CS2)cc1
InChIKey: XYKYFJMHLQAEBE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 292.36, ALogP 2.01, HBA 5, HBD 2, PSA 70.92, QED 0.36
Compound (SMILES): CC(C)O.CCCCc1nc2cnccc2n1-c1ccc(C2=C(C(=O)OCC)C(c3ccccc3Cl)C(C(=O)Nc3ccccn3)=C(C)N2)cc1
InChIKey: GKGQLRTYXZSHAM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 647.18, ALogP 7.39, HBA 8, HBD 2, PSA 111.03, QED 0.15
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C(F)(F)F)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: WVYRFVNIGPTOPH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 659.07, ALogP 7.06, HBA 8, HBD 2, PSA 111.03, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1cccnc1Cl
InChIKey: AKVDDBVLYGVUJX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.09, ALogP 5.75, HBA 9, HBD 2, PSA 123.92, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1cccnc1
InChIKey: DWHIMPDZZGCBEM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 571.64, ALogP 5.09, HBA 9, HBD 2, PSA 123.92, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NUNDDHURULOMKG-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 840.94, ALogP 2.36, HBA 8, HBD 9, PSA 282.22, QED 0.05
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1CS2.[Na+]
InChIKey: MURPDNTZSIYGMG-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.44, ALogP 6.01, HBA 3, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(NC1CCCC1)nc1ccccc12
InChIKey: YXHTYDSOIVPINR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 342.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2c(F)cccc2OC)C(F)(F)F)c(O)nc1C
InChIKey: OFTSPHWPCJFQCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 437.43, ALogP 5.19, HBA 4, HBD 1, PSA 51.58, QED 0.5
Compound (SMILES): Cc1ccccc1-c1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)c(=O)c2ccccc12
InChIKey: IGCPWDNMPNIUIJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 532.48, ALogP 6.82, HBA 3, HBD 0, PSA 42.31, QED 0.27
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3F)cc1CC2.[Na+]
InChIKey: HNJSYRBZLUEZGT-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.38, ALogP 5.64, HBA 2, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): CCCN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: GBWRVNBURCRHGS-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.21, HBA 4, HBD 3, PSA 69.72, QED 0.59
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)SCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+]
InChIKey: XHISUAOEAIEIML-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 401.46, ALogP 6.32, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): O=S(=O)(NCCCc1c[nH]cn1)NCc1ccc(Cl)cc1
InChIKey: DTUOABUNDFFTCP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Ability to displace [3H]R-alpha-methylhistamine from histamine H3 receptor in guinea pig ileum longitudinal muscle myenteric plexus(LMMP) membranes
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.83, ALogP 1.62, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)o1
InChIKey: JEXRIQLOSWSORT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)SCc1c-2nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: NUPDHXUMKOGCJM-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 401.46, ALogP 6.32, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C)cc(C)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: WURNQCAQSFGZBA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 425.53, ALogP 4.8, HBA 4, HBD 0, PSA 55.2, QED 0.47
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1sc(-c3ccccc3)cc1CC2.[Na+]
InChIKey: ISCNZRNGFOUZPW-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.42, ALogP 5.57, HBA 3, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): O=C(NO)C1CSC(c2ccc(OC(F)(F)F)cc2)=N1
InChIKey: WQJKYWNZCZVLKE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 306.27, ALogP 1.95, HBA 5, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NC(=O)C(C)C)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: OFEPAITYEMBORC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 511.73, ALogP 5.72, HBA 4, HBD 3, PSA 79.79, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIKey: XSCMWJRPAXZEEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 483.68, ALogP 5.09, HBA 4, HBD 3, PSA 79.79, QED 0.2
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2c(Cl)cccc2Cl)C(F)(F)F)c(O)nc1C
InChIKey: KYLQWURRWYFJTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.31, ALogP 6.35, HBA 3, HBD 1, PSA 42.35, QED 0.53
Compound (SMILES): C[n+]1ccc(/C=C/c2ccccc2)c2ccccc21
InChIKey: QDMHYLUMTJATFS-VAWYXSNFSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CCc1c-2nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: QUPVFZMMAPXOTN-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.42, ALogP 5.51, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): COc1cc(Nc2n[nH]c(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: RVYOYPAKDVQWTP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 333.35, ALogP 3.88, HBA 6, HBD 2, PSA 88.86, QED 0.58
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1C
InChIKey: OAABLIMKKHORTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.72, ALogP 4.77, HBA 5, HBD 3, PSA 96.86, QED 0.14
Compound (SMILES): O=C1c2c(O)cccc2C(Sc2ccccc2O)c2cccc(O)c21
InChIKey: MPUJRKQDDPBUEF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.4, ALogP 4.23, HBA 5, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)oc1C
InChIKey: OJUNZBGNMUTVGC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.49, ALogP 5.03, HBA 6, HBD 1, PSA 98.23, QED 0.48
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2c(C)ccc2C)cc1
InChIKey: BZNSKKDWJQESLV-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.53, ALogP 5.56, HBA 5, HBD 1, PSA 77.49, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(O)CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VXCQWLSBBQXTFW-LGTSYYJHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.61, ALogP 0.85, HBA 7, HBD 5, PSA 159.85, QED 0.27
Compound (SMILES): Cc1ccccc1-c1cc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)n[nH]1
InChIKey: WOHFHFBHDZCIKD-XMMPIXPASA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.63, ALogP 2.43, HBA 4, HBD 4, PSA 142.49, QED 0.36
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)cs2)ccc1-c1cnco1
InChIKey: FFOZYVABYOGJIU-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.42, ALogP 5.22, HBA 6, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C(=O)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: JCWZKGJSBHIYTA-DNBROBMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 644.72, ALogP 3.44, HBA 10, HBD 3, PSA 156.66, QED 0.29
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1[S+]([O-])C2.[Na+]
InChIKey: MUCUEOXNZRNEFH-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.43, ALogP 5.03, HBA 3, HBD 1, PSA 73.25, QED 0.48
Compound (SMILES): COc1ccccc1CN(C)C(=O)Nc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIKey: HHZOEEMDINZDEC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.56, ALogP 5.49, HBA 4, HBD 1, PSA 63.57, QED 0.43
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: XTIFRUGIBNHHRI-BSVQHBOXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 764.87, ALogP 5.03, HBA 11, HBD 3, PSA 165.89, QED 0.14
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)C4CCCCC4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: WIGWNAROOZOITM-WANVRZSZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 680.79, ALogP 4.14, HBA 11, HBD 3, PSA 165.89, QED 0.21
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)CC4CCCCC4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: MTBBGFVOBWGTRB-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 694.82, ALogP 4.53, HBA 11, HBD 3, PSA 165.89, QED 0.19
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2cccc(NS(C)(=O)=O)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: OKJQLECUHBSVHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 519.73, ALogP 4.5, HBA 5, HBD 3, PSA 96.86, QED 0.19
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12)C1CCNCC1
InChIKey: JLCWXGZKWDWGIQ-LEAFIULHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.63, ALogP 3.07, HBA 4, HBD 5, PSA 106.25, QED 0.24
Compound (SMILES): NC(=O)CN(CCc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1
InChIKey: HVHOELXJIKIEJF-XPSQVAKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Compound was evaluated for GH release for effect on human GH secretagogue receptor
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 683.85, ALogP 4.3, HBA 5, HBD 4, PSA 133.63, QED 0.14
Compound (SMILES): O=C(NO)C1CSC(c2ccc(F)cc2)=N1
InChIKey: JJUGKEGJTMMWBZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 240.26, ALogP 1.19, HBA 4, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): Fc1cccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)c1
InChIKey: UPWBBBQTTVWBOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 346.41, ALogP 5.07, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1C
InChIKey: WSOAGJHOEMAOEO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 552.9, ALogP 7.17, HBA 3, HBD 0, PSA 42.31, QED 0.25
Compound (SMILES): Cc1ccccc1-c1c(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)c(=O)c2ccccc12
InChIKey: BDFUSNFQDJPSLX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.46, ALogP 6.48, HBA 3, HBD 1, PSA 51.1, QED 0.31
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2cc(OC)cc(OC)c2)C(F)(F)F)c(O)nc1C
InChIKey: OJWOUYDSORQFOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 3843 nM (pChEMBL 5.420000076293945)
Descriptors: MW 449.47, ALogP 5.06, HBA 5, HBD 1, PSA 60.81, QED 0.6
Compound (SMILES): Cc1c[n+](C)ccc1/C=C/c1cccc2ccccc12
InChIKey: KOLSSJXYOWRVHO-ZHACJKMWSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.36, ALogP 4.14, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CCc1c[n+](C)ccc1/C=C/c1ccccc1
InChIKey: YMXDUZJAXHUDHB-MDZDMXLPSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 224.33, ALogP 3.24, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: QLNBXWPJNSJICB-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 from rat brain corpus striatum membrane
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.38, ALogP 4.09, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZLHJSSWGGGILPU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.48, ALogP 6.44, HBA 3, HBD 0, PSA 42.31, QED 0.28
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(=O)(=O)CC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SCC3NC(=O)NC31)c1ccccc12
InChIKey: CKORUDRWKXLINT-BXVPIPFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibitory concentration (biotinylated probe) is evaluated for [35S]- MK-0677 binding
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 897.18, ALogP 2.65, HBA 10, HBD 6, PSA 221.37, QED 0.07
Compound (SMILES): COc1cc(Nc2nnc(-c3ccccc3)o2)ccc1-c1cnco1
InChIKey: REBGPBSIFIJHMK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 334.34, ALogP 4.14, HBA 7, HBD 1, PSA 86.21, QED 0.59
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N2CCCCC2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)N2CCCCC2)SC1(C)C
InChIKey: MOCWEQREIHGFDD-WYQIBVNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 863.16, ALogP 2.32, HBA 10, HBD 6, PSA 181.08, QED 0.15
Compound (SMILES): CC(=O)c1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: XWVVMJPXUNEDNN-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 248.24, ALogP 0.54, HBA 5, HBD 2, PSA 87.99, QED 0.46
Compound (SMILES): O=C(NO)C1COC(c2ccc(I)cc2)=N1
InChIKey: CSOAULBIGIYEDT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 332.1, ALogP 0.94, HBA 4, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: SLAOVGOAOZJZKV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.48, ALogP 6.44, HBA 3, HBD 0, PSA 42.31, QED 0.28
Compound (SMILES): COc1ccccc1CN(C)Cc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIKey: GLOQARJVIRHMJL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.56, ALogP 5.46, HBA 4, HBD 0, PSA 34.47, QED 0.41
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of human trypsin
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): COc1cc(Nc2cnc(-c3ccccc3)s2)ccc1-c1cnco1
InChIKey: GIRIKGXBRIWVOD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.42, ALogP 5.22, HBA 6, HBD 1, PSA 60.18, QED 0.54
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)C(=O)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: MWZOOBIMUJXXAI-NZWCUBKCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.62, ALogP 2.22, HBA 10, HBD 3, PSA 156.66, QED 0.34
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1S(=O)(=O)C2.[Na+]
InChIKey: PUEZMBAIOLCDIZ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 419.43, ALogP 4.69, HBA 4, HBD 1, PSA 84.33, QED 0.51
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H](CNC(=O)Cc3ccccc3)SC2(C)C)C(C)(C)S1
InChIKey: NRHQSCBNXQVHDR-HPLNQGHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 711.96, ALogP 1.06, HBA 9, HBD 7, PSA 169.56, QED 0.13
Compound (SMILES): CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H](CNC(=O)Cc2ccccc2)SC1(C)C
InChIKey: WEWOEWMQDXTZHN-VIJSPRBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 640.88, ALogP 1.56, HBA 8, HBD 6, PSA 140.46, QED 0.18
Compound (SMILES): CC1(C)S[C@H]([C@@H](COC(=O)c2ccccc2)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@@H](COC(=O)c2ccccc2)NC(=O)Cc2ccccc2)SC1(C)C
InChIKey: KPWCKNINNOIZFO-ZQYMVMDPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 909.14, ALogP 4.01, HBA 12, HBD 6, PSA 193.06, QED 0.06
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)c1
InChIKey: IYHWVIKQMKGZOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 342.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCC#N)C(F)(F)F)c(O)nc1C
InChIKey: CUKUPIDXNBKJFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 338.33, ALogP 3.37, HBA 4, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1
InChIKey: MRNGXYMKYHNMLV-PKTZIBPZSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse Interleukin-2 receptor alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1)C1CCCCC1
InChIKey: CRBHPAAKAZMYPT-HSZRJFAPSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Concentration required to inhibit mouse interleukin-2 alpha receptor was determined by SPA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.49, ALogP 3.64, HBA 4, HBD 5, PSA 139.99, QED 0.27
Compound (SMILES): CCc1cc(C(C#CC2CC2)(OCc2ccc(Cl)cc2Cl)C(F)(F)F)c(O)nc1C
InChIKey: JBBXZKWCOSKLNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 2696 nM (pChEMBL 5.570000171661377)
Descriptors: MW 458.31, ALogP 6.35, HBA 3, HBD 1, PSA 42.35, QED 0.53
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccc4ccccc4c3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: VDXLUWKNQATZLB-ZDHSOWNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 883.15, ALogP 2.87, HBA 10, HBD 8, PSA 198.66, QED 0.07
Compound (SMILES): CN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MAWOCXJZISUBGV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.46, ALogP 6.52, HBA 3, HBD 0, PSA 42.31, QED 0.29
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of human trypsin
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: NJFGXLMDWIXVEW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58