lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1(NC(=O)CCCOc2cc(Cl)c(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: UWDCYPCDOYAALB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P34948
Assay: Inhibition of phosphomannose isomerase enzyme of Candida albicans (CaPMI)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 441.74, ALogP 3.94, HBA 3, HBD 2, PSA 81.42, QED 0.5
Compound (SMILES): CCOc1ccc(Cl)cc1-c1cc(Nc2ccccc2Cl)nc(N)n1
InChIKey: NXRIGRRYDCYNOL-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.26, ALogP 5.17, HBA 5, HBD 2, PSA 73.06, QED 0.64
Compound (SMILES): COc1c2ccoc2cc2oc(C=O)cc(=O)c12
InChIKey: BIGQBLGBMMBSLV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 244.2, ALogP 2.36, HBA 5, HBD 0, PSA 69.65, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: GSDNBIVDIXCNAP-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta expressed in Sf9 insect cell membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.23, ALogP 5.08, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc[nH]2)c(C)c1OC
InChIKey: AMBHHYSUKMHFDB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 233.27, ALogP 2.48, HBA 4, HBD 2, PSA 59.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCN(c2csc3cc(F)ccc23)CC1)c1noc2ccccc12
InChIKey: CUAXKVLQJDIYRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 1368.7 nM (pChEMBL 5.860000133514404)
Descriptors: MW 424.5, ALogP 3.73, HBA 6, HBD 1, PSA 61.61, QED 0.53
Compound (SMILES): CCCCCCCCCCCCN1CC[C@@H]2[C@H](CCCC2(C)C)C1
InChIKey: IEMUVVRJJMQWGH-FGZHOGPDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.62, ALogP 7.06, HBA 1, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)/C(=C/C(=O)N3CCC(N(C)C)CC3)c3ccccc32)cc1
InChIKey: LVTAYNFTXWQUMY-NHFJDJAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 576.64, ALogP 5.46, HBA 5, HBD 1, PSA 86.1, QED 0.41
Compound (SMILES): CCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: QMQXJRFQVWMGCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 287.23, ALogP 3.17, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CC1(N2CCCCC2)CCCCC1
InChIKey: YYPBSYRJGVLYLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.41, ALogP 5.66, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): Clc1ccc(CCNCC2(N3CCCCC3)CCCCC2)cc1Cl
InChIKey: QAYXJKJHAIDHCC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 369.38, ALogP 5.31, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): Clc1ccc(CCN2CCCNCC2)cc1Cl
InChIKey: OXFTXGSRSRYICH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 273.21, ALogP 2.83, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: VBGLYOIFKLUMQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 310.44, ALogP 5.73, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3)cc3c(O)cccc32)c1
InChIKey: FCFGTZIDSYBJHD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa (fXa) was determined
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.36, ALogP 4.92, HBA 4, HBD 4, PSA 104.13, QED 0.24
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C
InChIKey: GVJXSDRIRBRKBI-FPOVZHCZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.45, ALogP 3.34, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ORXLSWQOYHIVKX-LURVAWHWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 889.06, ALogP -2.49, HBA 12, HBD 11, PSA 347.57, QED 0.04
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(I)cc2)CC1
InChIKey: VRQVYEWNXRPFMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.27, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCNCC1)c1ccc(Cl)c(Cl)c1
InChIKey: SVJLECBANPOFKI-QCFMCPCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 586.4, ALogP 6.63, HBA 5, HBD 1, PSA 46.09, QED 0.19
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2ccccc2I)CC1
InChIKey: CQXOIHPSQZTIQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.27, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC(C)/C(F)=C/CCCc1ccccc1
InChIKey: GCMXFAGNVBGNHO-OUIFEYBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 398.52, ALogP 4.26, HBA 3, HBD 3, PSA 75.35, QED 0.55
Compound (SMILES): N=C(N)c1ccc(C(=O)NCc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2)cc1
InChIKey: DFFMTKSEWMVESR-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.61, ALogP 4.85, HBA 3, HBD 4, PSA 108.07, QED 0.19
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c12
InChIKey: VMLJAWUWVVHRNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5 from rat diaphragm
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C
InChIKey: DWMBEPKCENULIA-OCCSQVGLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 261.32, ALogP 1.43, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12
InChIKey: AKAKQLGKPNQEPO-RDJZCZTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 301.39, ALogP 2.33, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: FYXWOKCKADGGGY-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.45, ALogP 3.68, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: SUYCPJVAABOKNP-UNMCSNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase in cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.48, ALogP 3.39, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): O=CN(O)C(CO)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: VWWHTVYUWIWLPA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.38, ALogP 2.36, HBA 7, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): CN(CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O)S(C)(=O)=O
InChIKey: YZAPRHDGKDEXIQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.51, ALogP 2.26, HBA 8, HBD 1, PSA 130.52, QED 0.27
Compound (SMILES): CN(C)CC(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(O)C=O
InChIKey: YUAGFRRWRZNRHN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.45, ALogP 2.93, HBA 7, HBD 1, PSA 96.38, QED 0.33
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(Cc2cccc(I)c2)CC1
InChIKey: BBKJBXZYFWPKOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 423.27, ALogP 4.53, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccn3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: MYIAPDIIGNMZFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.65, ALogP 6.02, HBA 6, HBD 2, PSA 79.65, QED 0.52
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: ZGLBTEAJLGDSJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 338.41, ALogP 3.73, HBA 4, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: FFUNKJSEEOLMGT-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 589.74, ALogP 4.95, HBA 3, HBD 5, PSA 126.58, QED 0.11
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NRBBJMWUTUBBRV-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 513.65, ALogP 3.75, HBA 3, HBD 5, PSA 126.58, QED 0.23
Compound (SMILES): N=C(N)c1ccc(NC(=O)CC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KBGIRKZCBHNGJB-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.64, ALogP 4.94, HBA 3, HBD 4, PSA 111.31, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIKey: RDWHXTXGJUIKOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.57, ALogP 3.46, HBA 7, HBD 1, PSA 61.36, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCS(=O)(=O)C1
InChIKey: WGUDWHYBVHSPSU-UEMRSFKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 731.96, ALogP 3.65, HBA 8, HBD 4, PSA 157.8, QED 0.23
Compound (SMILES): CN(C)c1ncc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@H]2CCOC2)nc1Cl
InChIKey: BIHYGUVPMSZAHD-ULAXQUARSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 712.34, ALogP 3.21, HBA 9, HBD 4, PSA 149.02, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: GEANBHANAKKWSL-ZQWQDMLBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 736.91, ALogP 5.7, HBA 7, HBD 5, PSA 155.09, QED 0.09
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2nsc3ccccc23)CC1
InChIKey: MQPHIJKZERHYFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.54, ALogP 3.25, HBA 6, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)[C@@H](C)CC
InChIKey: HRWQNVARHISMJN-HTWIIDBLSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 621.82, ALogP 2.43, HBA 6, HBD 5, PSA 153.86, QED 0.17
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: FQIQOFWMYZLIQG-RPWUZVMVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 665.81, ALogP -0.31, HBA 9, HBD 5, PSA 232.45, QED 0.04
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(Br)c(OC)cc1OC
InChIKey: YDOSDFAGGFOMLV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: ALHCWBKYLHLTEY-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 494.48, ALogP 2.06, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): CCC[C@H]1CCCCC1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-VUWPPUDQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human Alpha-2A adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2NC1=NCCCO1
InChIKey: LAMFPOWZDAOQTK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human Alpha-2A adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 230.31, ALogP 2.43, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): COc1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)ccc1Cl
InChIKey: CAGNWIMSXINYME-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.85, ALogP 5.02, HBA 5, HBD 1, PSA 59.93, QED 0.53
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccncc23)cc1
InChIKey: SPSLKQWWHDBYPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1CCC2(CC1)OCCO2
InChIKey: HUVXWBYSMDRXQZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 545.53, ALogP 4.3, HBA 8, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): CC1(C)C2=CCN(CCCc3ccccc3)C[C@@]2(C)CC[C@@H]1O
InChIKey: IYVLNEGYKHKZKD-PZJWPPBQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.49, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CCN(CCC(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)CC1
InChIKey: GSMKHTZLWUPIAS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 595.62, ALogP 2.33, HBA 9, HBD 1, PSA 133.76, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CCC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIKey: PGZWWQIHFWJWNA-YMNUMZMBSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 412.7, ALogP 8.71, HBA 1, HBD 1, PSA 20.23, QED 0.38
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)CCCC[C@@H]12
InChIKey: KNLXUOXPWXEJME-GVXVVHGQSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained from rat liver
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 196.33, ALogP 3.36, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C\CCC(C)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: CKIQSCJROIUFAT-HVIWRTQNSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.63, ALogP 6.28, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O
InChIKey: PYMRHYWECWSZQC-SJOJMEJSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 674.84, ALogP -1.73, HBA 9, HBD 8, PSA 238.08, QED 0.09
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: IUDCAKKZLXFOQA-YESODJHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 577.72, ALogP 0.16, HBA 8, HBD 6, PSA 188.95, QED 0.15
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC4OC(C(=O)O)C(O)C(O)C4O)cc3)C[C@@]21C
InChIKey: SXSJBHOSJGHDBE-SAOFNWJPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of Dexamethasone binding to Glucocorticoid receptor
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 633.78, ALogP 3.49, HBA 8, HBD 5, PSA 147.76, QED 0.28
Compound (SMILES): C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: BJDCWCLMFKKGEE-ISOSDAIHSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.35, ALogP 2.19, HBA 5, HBD 1, PSA 57.15, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3cnccc23)cc1
InChIKey: DJUQYZCHZIOROJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.81, ALogP 4.41, HBA 5, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): Clc1ccc(CCN2CCN3CCC2CC3)cc1Cl
InChIKey: KJAZCXCDTBDTRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 299.25, ALogP 3.32, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C1CN2CCC1CC2
InChIKey: JRFSCZSOPXNVMS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.27, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Clc1ccc(CCNC2CN3CCC2CC3)cc1Cl
InChIKey: QYZINALFXCTMLT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.25, ALogP 3.22, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Clc1ccc(CCN2CCN3CCCCC3C2)cc1Cl
InChIKey: NNKDWXNCNGJXIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 313.27, ALogP 3.71, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc(NC(=O)c3ccoc3C)cc2)c(OCCCCCC(=O)N2CCN(C)CC2)c1
InChIKey: HLSBJGNMECMRGP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liver membrane using [3H]AVP as radioligand
Measurement: Ki = 8.77 nM (pChEMBL 8.0600004196167)
Descriptors: MW 560.7, ALogP 5.14, HBA 6, HBD 1, PSA 95.33, QED 0.33
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC
InChIKey: BLKHGZANZRGYRY-WUCHSTEBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.69, ALogP 3.24, HBA 6, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCc1ccccc1
InChIKey: VNQCCUAWMCKSAK-PHJIUYNJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 683.89, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.13
Compound (SMILES): C/C=C(\C)CC(=C/C(=O)O)/C=C(C)/C=C1\CCCC(CC)=C1C(C)C
InChIKey: WYHSHAGPFOUSAQ-LUYUSAMYSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.52, ALogP 6.77, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): CCN1CCCC1CNC(=O)c1cccc(OC)c1OC
InChIKey: RCZDXFJAMRSBKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CCC(C)/C=C/CC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C
InChIKey: YLWKTERFWUXEBW-JWYDBHJESA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Binding affinity for mouse Cytoplasmic retinoic acid binding protein type 1
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.49, ALogP 6.07, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@H](O)C2=O
InChIKey: YWHHRFNOJTVNBI-LQTRJFJJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of Phosphodiesterase 5 from rat diaphragm
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.53, ALogP 3.78, HBA 8, HBD 5, PSA 136.68, QED 0.37
Compound (SMILES): CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12
InChIKey: WSWFAZIJVIGXBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 716.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.56, ALogP 4.49, HBA 5, HBD 0, PSA 53.51, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1
InChIKey: ZVSTVGCGZDZJQW-SPIMXWGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory concentration against HIV-1 protease
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 681.92, ALogP 5.41, HBA 6, HBD 4, PSA 123.66, QED 0.21
Compound (SMILES): O=CN(O)C(CSc1cccs1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SZXOIWIFZQPGPC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 533.57, ALogP 5.22, HBA 8, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccccc1
InChIKey: DNJQGIWYIXPYOP-PXNSSMCTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.51, ALogP 3.16, HBA 4, HBD 3, PSA 71.19, QED 0.4
Compound (SMILES): O=C(NCCN1CCC(c2noc3cc(Cl)ccc23)CC1)c1nsc2ccccc12
InChIKey: SKJNVPGYOBEJTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 711.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 440.96, ALogP 4.7, HBA 6, HBD 1, PSA 71.26, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: DNJQGIWYIXPYOP-XLIONFOSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.51, ALogP 3.16, HBA 4, HBD 3, PSA 71.19, QED 0.4
Compound (SMILES): CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: HINBYTOQYDZMEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.46, ALogP 3.63, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): CC(c1ccncc1)c1nnc(Nc2ccc(Cl)cc2)c2ccccc12
InChIKey: AFECIUCRUIZUKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.85, ALogP 5.57, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): CC(C)N(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1noc2ccccc12
InChIKey: GVJMXEUUBIGHPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity towards D2 receptor using [3H]spiroperidol as radioligand in striatum
Measurement: IC50 = 804.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.54, ALogP 4.8, HBA 5, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: BZZVMJFCRLBIFB-SNFPLSTDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.6, ALogP 5.89, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(=O)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIKey: NFBITTUBOCRWPW-IMGQQDLPSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 373.58, ALogP 5.42, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCN1CC=C2C(C)(C)[C@H](O)CC[C@@]2(C)C1
InChIKey: BZZVMJFCRLBIFB-SUVORXIFSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.6, ALogP 5.89, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): CCCCCCCCCCCCN1CC=C2C[C@@H](O)CC[C@]2(C)C1
InChIKey: PYAOYSKDYYQNFE-FCHUYYIVSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from Rat liver microsomes
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 335.58, ALogP 5.7, HBA 2, HBD 1, PSA 23.47, QED 0.39
Compound (SMILES): Clc1cc2c(cc1Cl)CC(NCCN1CCCC1)CC2
InChIKey: RDBFPNFDFWHEGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 313.27, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: YJNJISQXBXDEOV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 470.51, ALogP 1.55, HBA 7, HBD 2, PSA 147.88, QED 0.26
Compound (SMILES): CC1(C)NC(=O)N(CC(CS(=O)(=O)c2ccc(-c3cccc(CC#N)c3)cc2)N(O)C=O)C1=O
InChIKey: IAPIGLKJGZQTIG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 484.53, ALogP 1.74, HBA 7, HBD 2, PSA 147.88, QED 0.24
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: UJANRKZKISPIBJ-AVPSYHNVSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 545.72, ALogP 4.31, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: DFWWIDHDAIZSDT-AVPSYHNVSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): Clc1ccc(Nc2nnc(NCc3ccncc3)c3ccccc23)cc1
InChIKey: HXPCKJPCDLSTDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 361.84, ALogP 5.03, HBA 5, HBD 2, PSA 62.73, QED 0.52
Compound (SMILES): Cc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc(C)n1
InChIKey: PXVHGHAKRNHTTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.88, ALogP 5.63, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): CCCN(CCC)[C@@H]1CCCc2cccc(O)c2C1
InChIKey: JNSMDZNFZCBLFV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor site
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 261.41, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-HRCADAONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO
InChIKey: YKPYIPVDTNNYCN-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 423.52, ALogP 2.26, HBA 7, HBD 2, PSA 108.83, QED 0.56
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: AZGQZLMNZIFOLE-ITNPDYSASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 675.77, ALogP -1.33, HBA 10, HBD 6, PSA 252.68, QED 0.03
Compound (SMILES): Clc1ccc(CCN2CCN3CCC[C@@H]3C2)cc1Cl
InChIKey: IGVDQXLOMXGWKN-CYBMUJFWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 299.25, ALogP 3.32, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C1CCCC(NC2=NCCO2)CC1
InChIKey: DAIRUBYTBODIKT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human Alpha-2A adrenergic receptor by the displacement of [3H]rauwolscine
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 182.27, ALogP 1.68, HBA 3, HBD 1, PSA 33.62, QED 0.63
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: SXBWRHFAOQVOPG-VSBJFVJKSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.68, ALogP 3.57, HBA 6, HBD 4, PSA 125.99, QED 0.21
Compound (SMILES): C[C@]1(C(O)C#CC(F)(F)F)CCC2c3ccc(O)cc3CCC2C1
InChIKey: GCEHLIQGBSTENM-NEGSROCKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Tested for time-dependent inactivation of the enzyme that followed pseudo- first- order kinetics in the absence of NAD+ and the Ki values were reported
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 338.37, ALogP 4.16, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): Cc1cc(Cc2nnc(Nc3ccc(Cl)cc3)c3ccccc23)ccn1
InChIKey: ZQIINWWMLNWZKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 360.85, ALogP 5.32, HBA 4, HBD 1, PSA 50.7, QED 0.53
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ANRXCWSBJHOAED-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 549.45, ALogP 5.76, HBA 6, HBD 1, PSA 93.14, QED 0.16
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO
InChIKey: UFMRPNJEGRFXCQ-SUNBHHBFSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibitory activity was measured against partially purified pig liver Squalene epoxidase (SE).
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.73, ALogP 9.58, HBA 1, HBD 1, PSA 20.23, QED 0.19
Compound (SMILES): Oc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
InChIKey: UDBYCFZOJXFYCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 356.55, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): COc1cccc2c1CCCC2CCCCCCN1CCN(C2CCCCC2)CC1
InChIKey: YWDVQCRTJZURGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 412.66, ALogP 6.02, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: CUCBSCJBDZZPNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 329.4, ALogP 1.78, HBA 7, HBD 2, PSA 99.52, QED 0.88
Compound (SMILES): Nc1ncc(CN2CCc3ccccc3C2)c(N)n1
InChIKey: OVGRYWJAWJKQCZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 1.2, HBA 5, HBD 2, PSA 81.06, QED 0.84
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: HBTAKNPQCLRELO-SLXWVAMBSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 581.71, ALogP 4.47, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CC1(C)C2CC3C(=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc4ccc(C(N)=O)cc4)n4c(=O)n(Cc5ccc(Cl)c(Cl)c5)c(=O)n43)C1C2
InChIKey: ILRFKTQQVCIDGH-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Compound was evaluated for its inhibitory activity against Kallikrein
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 752.7, ALogP 2.9, HBA 10, HBD 4, PSA 193.31, QED 0.11
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl
InChIKey: UIFQBRNVJVUAKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.27, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.5
Compound (SMILES): Oc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIKey: ZSNZPFYMIVNIMW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.38, ALogP 4.06, HBA 5, HBD 2, PSA 70.93, QED 0.59
Compound (SMILES): Clc1ccc(Sc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: DUSBNRXTCYVZOE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Flt-kinase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.87, ALogP 5.42, HBA 4, HBD 0, PSA 38.67, QED 0.48
Compound (SMILES): COc1cccc2c1CCCC2CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: YTACRVLZUUYUQX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.64, ALogP 5.63, HBA 3, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): c1ccc2c(c1)CCCC2CCCCCN1CCN(C2CCCCC2)CC1
InChIKey: GWBVIQHDYZTFCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membranes by (+)-[3H]pentazocine displacement.
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 368.61, ALogP 5.62, HBA 2, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIKey: LNCOEGVEEQDKGX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: efflux in KB 8-5-11 Rluc cells
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.47, ALogP 4.69, HBA 6, HBD 3, PSA 90.88, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cnc(N)nc1N)CC2
InChIKey: GLXXCDORQLSBNC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Tested for inhibition of TMP-Resistant Dihydrofolate reductase from Staphylococcus aureus 157/4696.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 1.22, HBA 7, HBD 2, PSA 99.52, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1Cl)CN(Cc1cnc(N)nc1N)C2
InChIKey: MIFNJMYYYNKTQX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.37, ALogP 4.11, HBA 7, HBD 2, PSA 99.52, QED 0.59
Compound (SMILES): COc1cc2c(c3c1OCO3)C(C)N(Cc1cnc(N)nc1N)CC2
InChIKey: NTMLNTRPMUIDQA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibitory activity against TMP-Resistance Dihydrofolate reductase from Staphylococcus aureus 157/4696
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 343.39, ALogP 1.5, HBA 8, HBD 2, PSA 108.75, QED 0.86
Compound (SMILES): O=C(N[C@@H](Cc1ccc(-c2cccs2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: UECJWMLSNVCCQE-UXHICEINSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: In vitro inhibition of Endothelin-converting enzyme 1 from rat lungs.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 425.58, ALogP 4.32, HBA 4, HBD 3, PSA 66.4, QED 0.45
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)NC2CC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HCGLONGKSUMFIX-WOQJSSNBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 683.52, ALogP 6.62, HBA 6, HBD 1, PSA 66.4, QED 0.15