lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1cccc(OC)c1)O2
InChIKey: JSKXTOKWSUOTKS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3)[nH]c2n(C)c1=O
InChIKey: PJFMAVHETLRJHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 256.26, ALogP 0.63, HBA 5, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3)=NN2C(C)=O)c(OC)c1
InChIKey: IAFZMTVQDVELPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.38, ALogP 3.11, HBA 5, HBD 1, PSA 71.36, QED 0.93
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2nc(-c3ccc(NC(=O)c4ccoc4)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: KQOGORVRILTPPO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of specific [125I]leuprorelin binding to the cloned human LHRH receptor expressed in chinese hamster ovary cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 651.67, ALogP 6.14, HBA 9, HBD 1, PSA 111.08, QED 0.17
Compound (SMILES): CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: MQOBSOSZFYZQOK-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.76, ALogP 3.81, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: CDUTZJLWRIZFJL-IBGZPJMESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.52, ALogP 3.9, HBA 7, HBD 1, PSA 100.16, QED 0.49
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1cnco1
InChIKey: PHFHMOHJEPXGJT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: In vitro inhibition of Inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 323.35, ALogP 4.3, HBA 4, HBD 2, PSA 76.39, QED 0.75
Compound (SMILES): CCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: YZKIXSLFJULQPM-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 262.21, ALogP -0.65, HBA 5, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: FQEHGKXYHYNZCK-JYJNAYRXSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.49, ALogP 1.1, HBA 5, HBD 3, PSA 89.95, QED 0.65
Compound (SMILES): O=C(NC(Cn1cncn1)CP(=O)(O)O)c1c(F)cccc1F
InChIKey: HAYUMHIMPPDLDL-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.23, ALogP 0.53, HBA 5, HBD 3, PSA 117.34, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCCN2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: HPLIOAAHFNYSEA-KKUMJFAQSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 377.47, ALogP 0.71, HBA 5, HBD 3, PSA 89.95, QED 0.66
Compound (SMILES): CC(=O)NC1C(O)C=C(C(=O)O)OC1[C@H](O)[C@H](O)CO
InChIKey: JINJZWSZQKHCIP-NZZKMWLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibition of Influenza A Sialidase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(CCCCCCCCCCc2cc(NC(C)CCCN(CC)CC)c3ccccc3n2)nc2ccccc12
InChIKey: ZIBYHCRHMPCIAZ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation in Plasmodium falciparum
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 709.12, ALogP 11.53, HBA 6, HBD 2, PSA 56.32, QED 0.06
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(CCCCCCCCCCCCc2cc(NC(C)CCCN(CC)CC)c3ccccc3n2)nc2ccccc12
InChIKey: DUWAKZILLNPXHL-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation in Plasmodium falciparum
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 737.18, ALogP 12.31, HBA 6, HBD 2, PSA 56.32, QED 0.05
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCOC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: NCFFWNMQMVCBPT-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.55, ALogP 3.94, HBA 5, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): COc1ccc(CN(C)C(=O)[C@H](COCC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: FSSSFIXFHUMUGQ-NRFANRHFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.58, ALogP 4.14, HBA 5, HBD 1, PSA 77.1, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1
InChIKey: YZWXXRAPTRDWSY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 501.99, ALogP 4.12, HBA 5, HBD 2, PSA 109.77, QED 0.38
Compound (SMILES): COc1ccc(COC(=O)[C@H](COCC2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: FVOIXPRQDBWOEO-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.53, ALogP 4.23, HBA 6, HBD 1, PSA 83.09, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O
InChIKey: IUYBTELBSWTVFR-RWVFTGBDSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 3248.92
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(C(=O)c2ccc(F)cc2)c1
InChIKey: PQKFOAMJGPGDQO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 489.95, ALogP 4.25, HBA 4, HBD 2, PSA 100.54, QED 0.41
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2cccc(F)c2)c1
InChIKey: RDTMTOHCFMRNLE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 475.97, ALogP 4.61, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nnc(C)s2)C(C)(C)C)cc1
InChIKey: KFHIVQMHNDDSKC-WIGNXOGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 760.98, ALogP 3.5, HBA 11, HBD 6, PSA 174.8, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc(CN2CC3COc4ccc(C#N)cc4C3C2)cc1
InChIKey: BIMVUZQTSDREEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 347.42, ALogP 3.12, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]1CO2
InChIKey: QQJHRQZZCNYDMX-AHKZPQOWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): CN1C(=O)CC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: DLMMMBXYCBMUDE-STQMWFEESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.44, ALogP 0.09, HBA 5, HBD 3, PSA 107.02, QED 0.61
Compound (SMILES): CC(C)(C)CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: GWGDUKWADWJOAT-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 304.29, ALogP 0.38, HBA 5, HBD 3, PSA 117.34, QED 0.65
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: UFGPDCMTYBWKFF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 447.34, ALogP 4.7, HBA 6, HBD 1, PSA 80.82, QED 0.49
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2O)C(C)(C)C)cc1
InChIKey: YMNDBCNMYBNUHW-IHDKLEJVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 736.91, ALogP 3.89, HBA 8, HBD 7, PSA 169.25, QED 0.09
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: KWJUZAPEYCHMRF-HOUSFYCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 513.55, ALogP 2.52, HBA 6, HBD 5, PSA 166.96, QED 0.21
Compound (SMILES): CO[C@@H]1CCCN1c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
InChIKey: HAKVGTIAOSHOCH-HXUWFJFHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 477.37, ALogP 4.67, HBA 7, HBD 1, PSA 90.05, QED 0.46
Compound (SMILES): CCCc1cc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BRSOKSKSAXCWLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 478.56, ALogP 3.91, HBA 7, HBD 1, PSA 98.46, QED 0.36
Compound (SMILES): Cc1ccc(Cc2coc(-c3ccsc3)n2)cc1
InChIKey: RGMRJWBWBGBFSO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.34, ALogP 4.3, HBA 3, HBD 0, PSA 26.03, QED 0.7
Compound (SMILES): Cc1ccc(Cn2cnc(-c3ccsc3)c2)cc1
InChIKey: DHBTWCAOUVLMCW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)Cc1[nH]c3ccccc3c1CCN(C)CC2
InChIKey: ILLDXVCWSLGVJR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 of rat striatal receptor using [3H]SCH-23390
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 350.46, ALogP 3.81, HBA 3, HBD 1, PSA 37.49, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4scc(-c5ccccc5)c4n4cccc34)CC2)c1
InChIKey: HEUZTEKWBIBQQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(c3nc4sc(-c5ccccc5)cc4n4cccc34)CC2)c1
InChIKey: VFBDQDRLYCWTOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.54, ALogP 6.56, HBA 5, HBD 0, PSA 23.78, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCO1
InChIKey: UKHMZCMKHPHFOT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.22, ALogP 0.72, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2C1CCCCCC1
InChIKey: FHZRSYFMJLJWBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 2.3, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccc(OC)c(O)c2)C(C)(C)C)cc1
InChIKey: VYEQZGYVUGRLAN-OTMDESPRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 766.94, ALogP 3.89, HBA 9, HBD 7, PSA 178.48, QED 0.08
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QYARBQPABBNWOS-XMZRARIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O
InChIKey: ZJGBNTKEURCATF-OAGGEKHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 413.52, ALogP 1.24, HBA 6, HBD 3, PSA 125.04, QED 0.28
Compound (SMILES): CCCc1cc(=O)n(CCNC(=O)C(c2ccccc2)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LAZZBSKATUJZMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 625.73, ALogP 4.81, HBA 8, HBD 2, PSA 127.56, QED 0.2
Compound (SMILES): CCCc1cc(=O)n(CCNC(=O)NC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RBDAOGSSQXGWTC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 556.67, ALogP 3.49, HBA 8, HBD 3, PSA 139.59, QED 0.27
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)CCc3ccccc3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: XHWABAQIMCQZEI-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 465.51, ALogP 1.17, HBA 6, HBD 5, PSA 166.96, QED 0.25
Compound (SMILES): COC(=O)CN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C1=O
InChIKey: MOBAWCSMNMHMJW-MCIONIFRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.46, ALogP 0.46, HBA 6, HBD 3, PSA 125.04, QED 0.32
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O
InChIKey: USDAGEMRRVCVKK-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.54, ALogP 1.92, HBA 6, HBD 3, PSA 125.04, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: GZDLHKPJFOKVGS-AARDHVDMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 2296.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FDYYNKIBZYQRLF-BFIUTSHISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of [125I]-C5a anaphylatoxin chemotactic receptor binding to PMNL membranes.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 2763.27
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccc(Br)cn1)C1CCCCC1
InChIKey: WMMABLBMGCIGSP-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 342.31, ALogP 4.51, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): CCCc1cc(=O)[nH]c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BRNAJLABAKUJIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.43, ALogP 2.38, HBA 6, HBD 2, PSA 109.32, QED 0.53
Compound (SMILES): c1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1
InChIKey: OYASVWZGKNBLSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.48, ALogP 3.87, HBA 5, HBD 0, PSA 23.78, QED 0.56
Compound (SMILES): CCCCCCC(C)(C)c1ccc(C2CC(O)CC[C@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-HOHBBMLPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Competition Receptor Binding Assay: Competition receptor binding was performed as previously described [Shoemaker et al., J. Pharmacol. Exp. Ther., 314:868-75]. Briefly, 50 μg of mouse brain homogenates were incubated for 90 minutes to attain equilibrium binding at room temperature with 0.2 nM [3H]CP-55,940, 5 mM MgCl2, and either increasing cannabinoid concentrations (0.1 nM to 10 μM), 10 Î¼M WIN-55,212-2 (for non-specific binding) or vehicle (for total binding), in triplicate, in a volume of 1 mL of buffer containing 50 mM Tris, 0.05% bovine serum albumin (BSA) and 1% ethanol vehicle. Reactions were terminated by rapid vacuum filtration through Whatman GF/B glass fiber filters, followed by five washes with ice-cold buffer (50 mM Tris, 0.05% BSA). Filters were immediately placed into 7 mL scintillation vials to which 4 mL of ScintiVerse™ BD Cocktail scintillation fluid (Fisher Scientific, Fair Lawn, N.J.) was added. Bound radioactivity was determined after overnight incubation at room temperature and shaking, by liquid scintillation spectrophotometry with an efficiency of 44% (Tri Carb 2100 TR Liquid Scintillation Analyzer, Packard Instrument Company, Meriden, Conn.).
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@H](CCc3cccnc3)CC(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: LYOPQANUCRFGGW-XRVQSCEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.47, ALogP 1.84, HBA 6, HBD 4, PSA 150.75, QED 0.34
Compound (SMILES): CN(C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1)C(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: VXTAGFOZBHZXTI-ANQAEFHNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.54, ALogP 2.03, HBA 7, HBD 3, PSA 158.61, QED 0.34
Compound (SMILES): COc1ccc(C2CC(c3ccc(O)cc3O)=NN2C(C)=O)cc1
InChIKey: RFYFFRYDVWJAKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.35, ALogP 2.8, HBA 5, HBD 2, PSA 82.36, QED 0.91
Compound (SMILES): COc1ccccc1Cc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIKey: PCZPCAVDDOCXEZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 488.01, ALogP 4.48, HBA 4, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): O=C1OCc2c1cc1cc3c(cc1c2-c1ccc2c(c1)OCO2)OCO3
InChIKey: VSMWRDYVLPCABE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.31, ALogP 3.63, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): O=C1OCc2cc3cc4c(cc3c(-c3ccc5c(c3)OCO5)c21)OCO4
InChIKey: YMGOOHXUOWZQOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.31, ALogP 3.63, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): c1cc2c(cc1-c1c3c(cc4cc5c(cc14)OCO5)COC3)OCO2
InChIKey: DVTAIHCIFKJDDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.33, ALogP 3.99, HBA 5, HBD 0, PSA 46.15, QED 0.67
Compound (SMILES): CCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XEZRIERFVAMMEC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 2, HBA 7, HBD 1, PSA 98.46, QED 0.56
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1
InChIKey: SUPHKXCIZNFXDF-SFHVURJKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.44, ALogP 2.4, HBA 2, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccco1)CN23
InChIKey: JTKJFONBRLHXGX-NMLBAYSCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 273.33, ALogP 2.32, HBA 4, HBD 0, PSA 42.68, QED 0.78
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CC1CCc2sccc2C1)N1CCCC1
InChIKey: ABFUMNXGFNTJGI-WUJWULDRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 364.54, ALogP 2.77, HBA 4, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)CC1CCCc2ccccc2C1)N1CCCC1
InChIKey: ROGAPHOWRGLVQR-CVMIBEPCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.53, ALogP 3.1, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(C)O)cc1
InChIKey: LIUJRXOTKOJLOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 235.33, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CONC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: UOURTTOYLTUYKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 235.33, ALogP 2.67, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: CFUJSFXFBFUIIU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 574.48, ALogP 5.25, HBA 9, HBD 1, PSA 111.64, QED 0.32
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC5(CC4)OCCO5)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: HBKXXYRJGCAAMS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: In vitro concentration required for 50% inhibition against Adenosine Kinase (AK) in the presence of enzyme
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 519.4, ALogP 4.44, HBA 8, HBD 1, PSA 99.28, QED 0.42
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 463.34, ALogP 3.94, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): CCCc1cc(=O)n(CCNC(C)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QBEBNGNPTJGRME-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.54, ALogP 1.99, HBA 8, HBD 2, PSA 127.56, QED 0.38
Compound (SMILES): COc1cccc(COC(=O)[C@H](CC(=O)OC2CCCC2)NC(=O)OC(C)(C)C)c1
InChIKey: UQOQPWCQURBDSK-SFHVURJKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 421.49, ALogP 3.51, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: SBDATYHWKDDKFH-FQEVSTJZSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449.54, ALogP 4.29, HBA 7, HBD 1, PSA 100.16, QED 0.36
Compound (SMILES): OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: GEGQSHCPDYTGGR-ULJKQYKQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 324.25, ALogP 3.85, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): OC[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: WUYUVKDBOCFGRF-HHSVISJNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 255.36, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C\c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-AICDYMQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: GQGRDYWMOPRROR-XUSMOFMBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.65, ALogP 5.68, HBA 4, HBD 2, PSA 70, QED 0.41
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](c2cccnc2)SC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: AVFPODQCTNAKHD-BTOVUEFMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 473.64, ALogP 6.94, HBA 4, HBD 1, PSA 59.42, QED 0.24
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1cccs1)CN23
InChIKey: ZLWKHMNSEAGVBX-NMLBAYSCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.4, ALogP 2.79, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)/C=C/c2ccc(OC)c(O)c2)C(C)(C)C)cc1
InChIKey: WJXLHSWNRHARBG-WHTIJOMRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 764.92, ALogP 3.97, HBA 9, HBD 7, PSA 178.48, QED 0.08
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)/C=C/c2ccc(OC)cc2O)C(C)(C)C)cc1
InChIKey: GYVAHDXFXFUDGG-BPNNFUAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 764.92, ALogP 3.97, HBA 9, HBD 7, PSA 178.48, QED 0.08
Compound (SMILES): CCCC(=O)[O-].[Na+]
InChIKey: MFBOGIVSZKQAPD-UHFFFAOYSA-M
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at GPR41 (unknown origin) by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 110.09
Compound (SMILES): c1ccc(C[C@@H]2COC(c3ccsc3)=N2)cc1
InChIKey: HUHVJSXYULHZJW-CYBMUJFWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) in Staphylococcus aureus.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.33, ALogP 3.14, HBA 3, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NO)cc1
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.3, ALogP 2.49, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: VNLINLIDWTTYAX-OIOORBEQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 605.73, ALogP 2.79, HBA 8, HBD 6, PSA 149.38, QED 0.17
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)CCc2nc3ccccc3[nH]2)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: WLPYQKOORKCFAL-COZJDGJBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 894.09, ALogP 5.47, HBA 9, HBD 8, PSA 206.8, QED 0.05
Compound (SMILES): CCCc1cc(=O)n(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CBTOFFZALGYFNR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Tested for binding affinity against angiotensin II receptor in bovine adrenal cortex
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 473.54, ALogP 1.95, HBA 8, HBD 1, PSA 118.77, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccccc1)CN23
InChIKey: XTYJQBUILMRWGE-GZAGPRJLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.37, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(C(=O)c1ccccc1)c1cc(C(=O)NC2CCCCC2)ccc1-c1ccc(F)cc1
InChIKey: PAYFXMBBNMGHKZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.52, ALogP 5.83, HBA 2, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CN(C)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): COc1ccc(COC(=O)[C@H](CC(=O)OC2CCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: HQZNIXNHGZGWLL-KRWDZBQOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 407.46, ALogP 3.12, HBA 7, HBD 1, PSA 100.16, QED 0.52
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccccn1)C1CCCCC1
InChIKey: FBNIFIJMOXAQII-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.41, ALogP 3.75, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CCc1ccc(C(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MBTNAPJESKDKRH-PTTASYIOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.51, ALogP 1.42, HBA 6, HBD 5, PSA 166.96, QED 0.26
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)O)C2)cc1.O=C(O)C(F)(F)F
InChIKey: UWCKLQFBYGLVPR-LCOAMIHASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.52, ALogP 2.01, HBA 6, HBD 5, PSA 166.96, QED 0.23
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CS(=O)(=O)[C@@H]1c1cccnc1
InChIKey: IHKJRADEMBOYGC-SJKZHLFISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 505.64, ALogP 5.62, HBA 5, HBD 1, PSA 93.56, QED 0.34
Compound (SMILES): O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[S+]([O-])[C@@H]1c1cccnc1
InChIKey: UCHZGYCIIFATFO-HEFFQPSWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 489.64, ALogP 5.95, HBA 4, HBD 1, PSA 82.48, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
InChIKey: XLXYOWSUVOIWNA-UOGLQAJTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
Measurement: Ki = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 640.84, ALogP 2.3, HBA 8, HBD 5, PSA 180, QED 0.18
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
InChIKey: RQTWPNKOATVIPT-CFXFOKGESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 352.26, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(OC)cc1)CN23
InChIKey: AUIYTQCQFPAFCD-MLVZRXLZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of reuptake of [3H]-NE at Norepinephrine transporter
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 313.4, ALogP 2.73, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc2c(-c3ccccc3)c3c(cc2c1)C(=O)OC3
InChIKey: IRXGJHWQZCQAGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.32, ALogP 4.19, HBA 3, HBD 0, PSA 35.53, QED 0.66
Compound (SMILES): O=C1OCc2c1cc1ccncc1c2-c1ccccc1
InChIKey: BDSCXERSFOGCMW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 261.28, ALogP 3.57, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: IEUIJGWCRLTETI-QAQBJLFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 763.94, ALogP 3.98, HBA 8, HBD 7, PSA 178.12, QED 0.09
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CISDPOCYYKCUKC-AQOHDISASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 822.02, ALogP 4.06, HBA 10, HBD 6, PSA 170.72, QED 0.09
Compound (SMILES): CCN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1
InChIKey: QGPIYZBUSYLXQT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 517.08, ALogP 3.78, HBA 6, HBD 0, PSA 73.29, QED 0.52
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1
InChIKey: YKGPYLQOBGTYSL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 449.94, ALogP 3.11, HBA 4, HBD 1, PSA 72.01, QED 0.67
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)N(C)O)c1Cl
InChIKey: QQZJBHRGHVYQES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in intact RBL-1 cell line
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.2, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): C[C@H](/N=C(\S)Nc1nccs1)C1CCCCC1
InChIKey: YMIPFHHBIUGWRO-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 269.44, ALogP 3.81, HBA 3, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): C[C@@H](/N=C(\S)Nc1nccs1)C1CCCCC1
InChIKey: YMIPFHHBIUGWRO-SECBINFHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity against HIV reverse transcriptase (Estimated Ki)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 269.44, ALogP 3.81, HBA 3, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIKey: DCTKEJXAVFAMFK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibition of specific binding of [3H]LTB4 to human neutrophil expressing LTB4 receptor
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 600.59, ALogP 6.58, HBA 7, HBD 3, PSA 143.5, QED 0.11
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cc(Oc2ccc(C(=O)O)cc2)ccc1CCC(=O)O
InChIKey: WCNPCFAGOVTQDU-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: LTB4 receptor antagonist activity was determined by inhibition of specific binding of [3H]LTB4 in human neutrophil
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 574.6, ALogP 7.12, HBA 6, HBD 3, PSA 122.52, QED 0.14
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)N[C@@H](CC(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5)C2)cc1.O=C(O)C(F)(F)F
InChIKey: YGFFHVYWKNGPPE-QNIDTCLNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.58, ALogP 1.75, HBA 6, HBD 5, PSA 166.96, QED 0.26
Compound (SMILES): O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41