lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2cc([N+](=O)[O-])ccc21
InChIKey: JJUKSUFNDXYVBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.89, ALogP 2.96, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): Cc1cccc2c1N(C(=O)CN1CCN(Cc3ccc(Cl)cc3)CC1)CC2
InChIKey: COJAZIUIZFFLJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(Cc1ccccc1Cl)C(=O)Nc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C
InChIKey: JZDPXZLJGCVRBD-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.91, ALogP 5.66, HBA 3, HBD 1, PSA 54.34, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: LJBCIXPCSZGZAS-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 397.48, ALogP 4.87, HBA 3, HBD 1, PSA 54.34, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2O[C@H](c3ccc(O[C@H](C)Cc4ccc5c(c4)OCO5)cc3)[C@H](C)[C@@H]2C)cc1OC
InChIKey: BXBJFRDMPXQGKK-ABSWLNNXSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Concentration required to inhibit Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 490.6, ALogP 6.53, HBA 6, HBD 0, PSA 55.38, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(C)C)cc31)cn2C
InChIKey: PNCQDISTALTMCA-UKWGHVSLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.54, ALogP 3.61, HBA 5, HBD 2, PSA 89.43, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC
InChIKey: FJGZVPFZRZDBNC-NTEUORMPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.32, ALogP 3.53, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(SCCCCO)s1
InChIKey: NXAORBGAUPAAQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II using pH stat assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.4, ALogP 1.26, HBA 5, HBD 2, PSA 80.39, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2Cc1cccc(C(=O)O)c1
InChIKey: SVZKJQVHCNFEOC-YVNNLAQVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.54, ALogP 3.54, HBA 6, HBD 3, PSA 140.72, QED 0.34
Compound (SMILES): O=C(NCCCC1CCCC1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: BHPUXRYSUZIAEJ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.73, ALogP 4.52, HBA 6, HBD 5, PSA 106.09, QED 0.23
Compound (SMILES): CC1CN(c2cccc3c2OCCO3)CC(C)N1CCNC(=O)c1ccc(F)cc1
InChIKey: BRMLYAYOHYSGPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 413.49, ALogP 2.93, HBA 5, HBD 1, PSA 54.04, QED 0.82
Compound (SMILES): OC[C@@H]1COc2c(cccc2N2CCNCC2)O1
InChIKey: BOXCVCJOJXRNFC-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 250.3, ALogP 0.23, HBA 5, HBD 2, PSA 53.96, QED 0.79
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: HBHUBMJSJZYOOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.03, ALogP 2.3, HBA 5, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Br)cc(Br)cn12
InChIKey: AFFFBDCFUGLURA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 472.56, ALogP 5.29, HBA 4, HBD 0, PSA 43.6, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\C(=O)Nc3ccc(C(=O)c4cccs4)cc32)cc1
InChIKey: HMLSVNDPXFOHDK-WQRHYEAKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibitory activity against Janus Kinase 3 protein tyrosine kinase.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.45, ALogP 4.43, HBA 4, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2nnnc2-c2ccccc2)c2ccccc2)CC1
InChIKey: TZHZQMLZDARCRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 595.7, ALogP 5.71, HBA 9, HBD 0, PSA 119.52, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2cnc(-c3ccccc3)c2)c2ccccc2)CC1
InChIKey: MEKPEYUUFGBTLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity against C-C chemokine receptor type 5 stably expressed in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as the radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 593.73, ALogP 6.92, HBA 7, HBD 0, PSA 93.74, QED 0.09
Compound (SMILES): COc1cccc2c1CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GLQGPKHLGDLFOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.92, ALogP 3.06, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): N[C@@](CF)(Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: XWAHBYZGNVFLIE-GFCCVEGCSA-N
Target: Aromatic-L-amino-acid decarboxylase (SINGLE PROTEIN), Mus musculus
UniProt: O88533
Assay: Dissociation constant (KI) was evaluated as inhibitor of murine liver aromatic L-amino acid decarboxylase (AADC)
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 252.25, ALogP 1.17, HBA 3, HBD 4, PSA 99.34, QED 0.66
Compound (SMILES): O=C(NCc1ccc(F)cc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: GBXKZKZCOVJXRA-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.64, ALogP 4.03, HBA 6, HBD 5, PSA 106.09, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC(=O)OC(C)(C)C)SC2(C)C)C(C)(C)S1
InChIKey: VMKIRLPDTOOXPM-VWMDCUNYSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 955.21, ALogP 1.21, HBA 14, HBD 8, PSA 251.26, QED 0.07
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WZWKDTGOMQYSNZ-GTKRZRNESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 888.98, ALogP 3.51, HBA 8, HBD 9, PSA 282.22, QED 0.05
Compound (SMILES): CC(C)NC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: SNGZVYWWNAMYLG-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 470.61, ALogP 2.96, HBA 6, HBD 5, PSA 106.09, QED 0.32
Compound (SMILES): O=C(NO)C1COC(c2ccc(F)cc2)=N1
InChIKey: KUIMFZQMQKZITC-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 224.19, ALogP 0.48, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): O=C(NO)C1COC(c2[nH]nc3ccccc23)=N1
InChIKey: GBGNDAHCUNZDRK-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 246.23, ALogP 0.21, HBA 5, HBD 3, PSA 99.6, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-c3c(C)nc4sccn34)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: CFSAOLMFARGDEU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 610.14, ALogP 6.99, HBA 8, HBD 2, PSA 97.62, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-c3c(C)nc4ccccn34)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: SAFXQJBGSURGQD-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 604.11, ALogP 6.93, HBA 7, HBD 2, PSA 97.62, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3nc(C)nc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: SMDZTRKNCFKGFH-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 569.07, ALogP 5.51, HBA 8, HBD 2, PSA 111.03, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-c3ocnc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ZGXREVPJOSLUEC-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.03, ALogP 6.27, HBA 7, HBD 2, PSA 106.35, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VIQURDAREXEADC-ZYADHFCISA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 840, ALogP 3.48, HBA 7, HBD 9, PSA 256.95, QED 0.06
Compound (SMILES): CC(=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: XFWHGYUORWRMIN-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 782.9, ALogP 2.51, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): CNC(=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: PUGSCDLBNCCGQV-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 797.91, ALogP 2.31, HBA 7, HBD 9, PSA 256.95, QED 0.06
Compound (SMILES): COC(=O)c1ccc(COc2ccc(-c3cc(C4CCN(C(=O)CNC(=O)[C@@H](CC(C)C)N=C(N)N)CC4)n(C)n3)c(Cl)c2Cl)cc1
InChIKey: PFMWRGOVEJURCA-RUZDIDTESA-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 686.64, ALogP 4.27, HBA 8, HBD 3, PSA 167.16, QED 0.14
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4ccccc4)c(Cl)c3Cl)nn2C)CC1
InChIKey: TUNBJBMWMJNIQH-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 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 628.61, ALogP 4.48, HBA 6, HBD 3, PSA 140.86, QED 0.21
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](CO)C(N)=O
InChIKey: GFOJSWCCTWFSJD-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]-107260 binding to purified Fibrinogen receptor of human platelets
Measurement: Ki = 37010 nM (pChEMBL 4.429999828338623)
Descriptors: MW 474.48, ALogP -5.42, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): O=C(NO)C1CCOC(c2cc3cc(F)ccc3[nH]2)=N1
InChIKey: HLUCSTDQKFOICY-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 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 277.25, ALogP 1.35, HBA 4, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): O=C(NO)C1CCOC(c2ccc(F)c(C(F)(F)F)c2)=N1
InChIKey: QFJREZKJVLGDSY-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 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 306.22, ALogP 1.89, HBA 4, HBD 2, PSA 70.92, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1cccc2c1OCO2
InChIKey: JIVCEKLPUPCQFJ-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 614.66, ALogP 5.43, HBA 10, HBD 2, PSA 129.49, QED 0.23
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccc(C#N)cc1
InChIKey: JYAXEWCEBLGRDI-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.66, ALogP 5.57, HBA 9, HBD 2, PSA 134.82, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUHLCEBYHDWRHI-GTKRZRNESA-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 859.99, ALogP 4.2, HBA 7, HBD 9, PSA 256.95, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDIILVQZSNWWBM-GTKRZRNESA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 860.97, ALogP 4.17, 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)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CWCGENAXXREFHW-GTKRZRNESA-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 844.97, ALogP 3.81, HBA 7, HBD 8, PSA 244.92, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GKKCSRUSTYGKFF-YRCZKMHPSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 836.87, ALogP 3.06, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): c1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: WNXQEGFQSVSQOB-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 342.45, ALogP 5.32, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Cc1cccc(-c2ccc3c(n2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])c1.[Na+]
InChIKey: KGIUPQNMVHVLIL-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.41, ALogP 5.21, HBA 3, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCO)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCO)SC1(C)C
InChIKey: BFFIPVLTEGEZDJ-HTCODBRUSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 815.03, ALogP -1.49, HBA 12, HBD 10, PSA 239.12, QED 0.07
Compound (SMILES): O=C(NO)C1COC(c2ccc(OCc3cccc(F)c3)c(OC(F)(F)F)c2)=N1
InChIKey: DVTVNUUHLRZTGI-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.31, ALogP 2.95, HBA 6, HBD 2, PSA 89.38, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)NC(CO)C(=O)NO)ccc1F
InChIKey: GPANAXSUDDHMPC-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 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 286.26, ALogP -0.18, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CSc1ccc2c(c1)CCN2C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IKNJXDNJONONKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.99, ALogP 3.77, HBA 4, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCC(=O)O
InChIKey: GMBNQAVADXFXRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Relative Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.39, ALogP 1.49, HBA 8, HBD 3, PSA 142.81, QED 0.57
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCC(=O)O
InChIKey: WWTCDGULAKAMHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity against Dihydrofolate reductase of Escherichia coli
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 390.44, ALogP 2.27, HBA 8, HBD 3, PSA 142.81, QED 0.49
Compound (SMILES): NC1(C(=O)O)CC(C(=O)O)C(C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity against Metabotropic glutamate receptor 4 expressed in HEK 293 cells was evaluated by measuring total inositol phosphate accumulation
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): C=CCCOc1ccc(C2=NC(C(=O)NO)CO2)cc1OC(F)(F)F
InChIKey: NMCUEIUSFSUOMA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.29, ALogP 2.19, HBA 6, HBD 2, PSA 89.38, QED 0.34
Compound (SMILES): CCN(CC)C(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: BSOKXUINEVUBBK-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 484.64, ALogP 3.3, HBA 6, HBD 4, PSA 97.3, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)[C@@H](NC(=O)c1ccccc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)NCC(=O)OC(C)(C)C)SC2(C)C)C(C)(C)S1
InChIKey: FJCFRXMLYMDVAR-FFWFDUBJSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1079.36
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccccc2-c2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@@H]([C@H](NC(=O)c4ccccc4-c4ccccc4)C(=O)NCc4ccc(N(C)C)cc4)SC3(C)C)C(C)(C)S2)cc1
InChIKey: KCAIPQHHQNOLSV-SYQKYBDCSA-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1117.46
Compound (SMILES): O=C(NO)C1COC(c2ccc(F)c(C(F)(F)F)c2)=N1
InChIKey: GXXKFVYNHMJXFV-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 292.19, ALogP 1.5, HBA 4, HBD 2, PSA 70.92, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)C1(CCc2ccccc2)OC(O)=C(c2ccc(C(C)(C)C)cc2)C1=O
InChIKey: CJGUCDAJXNQYMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 435.56, ALogP 5.1, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIKey: DSWAYLHGYRWPGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 432.52, ALogP 3.47, HBA 6, HBD 2, PSA 105.17, QED 0.69
Compound (SMILES): COc1cc(-c2ccccc2)nc(Nc2ccc(-c3cnco3)c(OC)c2)n1
InChIKey: BAYFCNHVRYMODQ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.4, ALogP 4.56, HBA 7, HBD 1, PSA 82.3, QED 0.53
Compound (SMILES): COc1cc(Nc2noc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: ZMSUGHXUIUMWET-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 334.34, ALogP 4.14, HBA 7, HBD 1, PSA 86.21, QED 0.59
Compound (SMILES): Cc1ccc(C2=NC(C(=O)NO)CS2)cc1
InChIKey: LZVNECYUVYJURX-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 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 236.3, ALogP 1.36, HBA 4, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIKey: MPBWGJRKSGZDLO-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 533.76, ALogP 4.89, HBA 5, HBD 3, PSA 96.86, QED 0.17
Compound (SMILES): Cc1cc(C)cc(CN(C)C(=O)c2c(-c3ccc(F)cc3)c3cccnc3c(=O)n2C)c1
InChIKey: CUNYOKSBVRXIJJ-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 429.5, ALogP 4.63, HBA 4, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: NLQSUGLAMHEOIM-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 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.75, ALogP 3.81, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)cc(OC(F)(F)F)c1OC
InChIKey: NSPXSMWKFKIIBA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.3, ALogP 2.2, HBA 6, HBD 2, PSA 89.38, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: RBVLORZGYJPWJV-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 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 356.47, ALogP 5.63, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: YOZFMWWEGMPFQN-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 581.8, ALogP 5.93, HBA 5, HBD 3, PSA 96.86, QED 0.11
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIKey: GMYMGBFWJJHMIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 was determined via standard competitive displacement assay using [3H]-YM 09151 as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 414.89, ALogP 2.96, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): CC(C)=CCOc1ccc(C2=NC(C(=O)NO)CO2)cc1OC(F)(F)F
InChIKey: VEAKPPDNNMFFNJ-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.32, ALogP 2.58, HBA 6, HBD 2, PSA 89.38, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NC(CO)C(=O)NO)cc1
InChIKey: OXCGMDRYZOLMEW-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.24, ALogP -0.41, HBA 4, HBD 4, PSA 98.66, QED 0.42
Compound (SMILES): O=C(NO)C1COC(c2[nH]c3ccc(F)cc3c2Cl)=N1
InChIKey: WFPJQNYGIZCKSO-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 297.67, ALogP 1.61, HBA 4, HBD 3, PSA 86.71, QED 0.58
Compound (SMILES): Cn1nc(C2CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C3CCCCC3)CC2)cc1-c1cccc(Cl)c1Cl
InChIKey: LJMYIEPLFHMHEH-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 548.52, ALogP 3.44, HBA 5, HBD 3, PSA 131.63, QED 0.36
Compound (SMILES): Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C2CCCCC2)CC1
InChIKey: OHLPPOJSJOMOGA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 548.52, ALogP 3.44, HBA 5, HBD 3, PSA 131.63, QED 0.36
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)CC1
InChIKey: DITLKAVAKWGCTE-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.75, ALogP 4.18, HBA 7, HBD 5, PSA 124.77, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(CC)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ZVXQGCVAUJHSLW-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 619.13, ALogP 6.61, HBA 8, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: PIOCNQRIEVKMPV-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 539.7, ALogP 6.2, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIKey: XTYCUJXOJHSJKH-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.5, ALogP 7.15, HBA 3, HBD 1, PSA 34.03, QED 0.28
Compound (SMILES): COc1ccccc1CNCc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: UXKKAOOCOPLVSF-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.48, ALogP 4.5, HBA 4, HBD 1, PSA 43.26, QED 0.53
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)O
InChIKey: BRZQWGMBJRTGOR-SFHVURJKSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Inhibition of mouse Interleukin-2 receptor alpha
Measurement: IC50 = 2200000 nM (pChEMBL 2.6600000858306885)
Descriptors: MW 337.38, ALogP 1.84, HBA 3, HBD 2, PSA 75.63, QED 0.79
Compound (SMILES): CC(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: UPMOVJBGNREKJV-FIXSFTCYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiroperidol
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.5, ALogP 4.45, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
InChIKey: MTTYWYUZNBELQB-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 547.79, ALogP 5.28, HBA 5, HBD 3, PSA 96.86, QED 0.15
Compound (SMILES): Oc1nc2ccc(Cl)cc2c2cn(-c3ccccc3)nc12
InChIKey: FPPNVIGLHYPKSL-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 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: IDMAZMUTHNEQSS-FDYHWXHSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 591.67, ALogP -4.53, HBA 10, HBD 9, PSA 290.29, QED 0.06
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(O)nc1ccccc12
InChIKey: FAHNTKAJBJABFA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Clc1ccc2nc(NC3CCCCC3)c3nn(-c4ccccc4)cc3c2c1
InChIKey: JQFIOCXMMMPKNZ-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 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.89, ALogP 5.97, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(C3CCCCC3)[nH]c2n(C)c1=O
InChIKey: RGTYBXHIGUWDRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 262.31, ALogP 1.01, HBA 5, HBD 1, PSA 72.68, QED 0.83
Compound (SMILES): Clc1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: UTPDFCMPLJDLGN-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 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.89, ALogP 5.97, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Fc1cccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)c1
InChIKey: JDAANLOCFREMRX-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 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 360.44, ALogP 5.46, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)c1
InChIKey: IQHJLENLTHRSPD-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 356.47, ALogP 5.63, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccco2)CC1
InChIKey: PVJYNFRNHSYBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 329.4, ALogP 1.84, HBA 5, HBD 1, PSA 57.95, QED 0.88
Compound (SMILES): C=CCOc1ccc(C2=NC(C(=O)NO)CO2)cc1OC(F)(F)F
InChIKey: FYUILIYKLULJCT-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.26, ALogP 1.8, HBA 6, HBD 2, PSA 89.38, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: CDNARFKYCLHRDR-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 378.44, ALogP 4.75, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding Affinity against Growth hormone secretagogue receptor of swine using [35S]MK-0677 as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): O=C(NCc1ccccc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: MDBBJZJBBPQWBV-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 536.65, ALogP 3.89, HBA 6, HBD 5, PSA 106.09, QED 0.23
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: DRANMSMNTPFXTF-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 587.55, ALogP 5.06, HBA 6, HBD 5, PSA 106.09, QED 0.19
Compound (SMILES): C=CCOc1ccc(C2=NC(C(=O)NO)CO2)cc1F
InChIKey: MSIFSMRUQDPBIB-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.26, ALogP 1.04, HBA 5, HBD 2, PSA 80.15, QED 0.48
Compound (SMILES): Cc1cc(C2=NC(C(=O)NO)CO2)ccc1F
InChIKey: REJGWQXKFQPAHU-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 238.22, ALogP 0.78, HBA 4, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4ccncc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: WNVDAWZMJCJPDI-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 605.1, ALogP 6.35, HBA 8, HBD 2, PSA 111.03, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cccnc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: SRJUFGIZKWKHSQ-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 605.1, ALogP 6.35, HBA 8, HBD 2, PSA 111.03, QED 0.21
Compound (SMILES): COc1ccccc1CNCc1c(-c2ccccc2)c2cc(C)c(C)cc2c(=O)n1C
InChIKey: LCUWMEPHTNUQOY-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.53, ALogP 5.12, HBA 4, HBD 1, PSA 43.26, QED 0.48
Compound (SMILES): OCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-CTNGQTDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiroperidol
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N[C@@H]([C@H](NC(=O)Cc4ccccc4)C(=O)NCc4ccc(N(C)C)cc4)SC3(C)C)C(C)(C)S2)cc1
InChIKey: PCAHLYVLNWSQMR-GLLSFVIGSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 993.31, ALogP 3.06, HBA 12, HBD 8, PSA 205.14, QED 0.06
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)N(C)Cc3ccccc3)SC2(C)C)C(C)(C)S1
InChIKey: ATVGQDPVWYFCCA-RQBKSZSXSA-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 935.23, ALogP 3.61, HBA 10, HBD 6, PSA 181.08, QED 0.08
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC2CCCCC2)SC1(C)C
InChIKey: ITOFMHXYOAGPKK-UWLABFHASA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 919.27, ALogP 3.69, HBA 10, HBD 8, PSA 198.66, QED 0.1
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CS2)cc(OC(F)(F)F)c1OC
InChIKey: COGYJDAPEVMXAT-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 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 378.37, ALogP 2.91, HBA 6, HBD 2, PSA 80.15, QED 0.59
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cnc(-c3ccccc3)nc1CC2.[Na+]
InChIKey: JKNPZULEJMEDTA-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.37, ALogP 4.29, HBA 4, HBD 1, PSA 75.97, QED 0.57