lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIKey: PBLCPPVPUGIVDL-HOPUUNBDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.02, ALogP 4.36, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Cc3ccccc3)cc2)n1
InChIKey: MUJFCLDCVTWHPO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.63, ALogP 6.21, HBA 6, HBD 3, PSA 74.79, QED 0.18
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIKey: LRFAHFBYANUWOO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.62, ALogP 6.36, HBA 7, HBD 4, PSA 86.82, QED 0.15
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: XRCYOZWXVWETRK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.6, ALogP 6.41, HBA 7, HBD 3, PSA 84.02, QED 0.18
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]c(SCc5ccccc5)c(c34)C[C@H]2N(C)C1
InChIKey: SJAUJNSECLPJMS-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.53, ALogP 5.36, HBA 2, HBD 1, PSA 19.03, QED 0.5
Compound (SMILES): CC1=C[C@@H]2c3cccc4[nH]c(SC(C)C)c(c34)C[C@H]2N(C)C1
InChIKey: KYQJPELPNIHUIN-RHSMWYFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Competition in vitro with the dopamine receptor D2 antagonist [3H]spiperone, for binding sites on calf caudate membranes.
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.48, ALogP 4.57, HBA 2, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccccc3O)nc(N)c2C#N)cc1
InChIKey: BMBNVMOVJZEUHU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: In vitro inhibitory concentration required against recombinant human IkB kinase beta (IKK-beta)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.39, ALogP 3.64, HBA 5, HBD 2, PSA 86.17, QED 0.77
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC
InChIKey: ZECFBQSMEPCVGW-SCVGUQNHSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA dependent protein kinase activity without hsp90 alpha protein
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.44, ALogP 2.39, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C)cc1c2C(=O)O
InChIKey: CJKGTVJZPJRLKP-JOCHJYFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against topoisomerase I obtained from calf thymus
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 406.39, ALogP 2.09, HBA 7, HBD 2, PSA 118.72, QED 0.49
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCCN(CC2)[C@H]1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DAKPGLXAKATDOU-OEJBOCFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for the inhibition of binding of [3H]SP in human IM-9 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.58, ALogP 5.75, HBA 3, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): O=C(O)C(CS)NCc1cccc2ccccc12
InChIKey: NONBLCPPQHULJL-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 261.35, ALogP 2.31, HBA 3, HBD 3, PSA 49.33, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QWKQHFDUPLRIRP-HBGYEDQKSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibitory activity against MLCK (smooth muscle myosin light chain kinase)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1232.55
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PAWIHPFXDRGRSR-DJHGOXGWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was evaluated for inhibitory activity against human heart chymase (HHC)
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 614.69, ALogP 4.1, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2cccc(OCC(N)=O)c2)n1
InChIKey: HKZWRLHFUNBDIM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 419.56, ALogP 3.49, HBA 8, HBD 4, PSA 127.11, QED 0.25
Compound (SMILES): Cc1ccccc1C(Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O
InChIKey: PWFARXSGRUQKRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 1, PSA 98.01, QED 0.61
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2Br)n1
InChIKey: AEBZRNXDNPAWQV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibitory activity against Urokinase-type plasminogen activator (microPa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.4, ALogP 5.38, HBA 6, HBD 3, PSA 74.79, QED 0.29
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: OZMYXAMTIOVAPK-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 717.78, ALogP 1.34, HBA 8, HBD 7, PSA 243.32, QED 0.08
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: NNRIYLOVZFGUOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.62, ALogP 7.34, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C(O)(CC)CC)[nH]c2n(CCC)c1=O
InChIKey: ZDWBDQZRUALNGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 322.41, ALogP 1.71, HBA 6, HBD 2, PSA 92.91, QED 0.81
Compound (SMILES): CCOP(=O)(c1ccc(Oc2ccncc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IBUXWZOBVVWCHD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.44, ALogP 3.66, HBA 6, HBD 2, PSA 100.99, QED 0.32
Compound (SMILES): CCCN1CCO[C@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: MLSIVBGRMUBBOL-WBVHZDCISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.72, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(Nc3c(Br)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DKAYYTAEGKGYQO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 42640 nM (pChEMBL 4.369999885559082)
Descriptors: MW 517.38, ALogP 3.97, HBA 9, HBD 1, PSA 87.2, QED 0.45
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: DXQPGVYATHJMAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 17030 nM (pChEMBL 4.769999980926514)
Descriptors: MW 472.93, ALogP 3.87, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): COc1cc2c(Nc3cccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: LCMNOZWTNCADQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.48, ALogP 3.21, HBA 9, HBD 1, PSA 87.2, QED 0.53
Compound (SMILES): COc1cc2c(Nc3cccc4c(Cl)c[nH]c34)ncnc2cc1OCCCN1CCOCC1
InChIKey: YJBXXVZEYNUBTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.96, ALogP 4.62, HBA 7, HBD 2, PSA 84.53, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2
InChIKey: PZLYYZPXSSNGJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Concentration which produces 50% Inhibition of human Carbonic anhydrase IV
Measurement: IC50 = 4.25 nM (pChEMBL 8.369999885559082)
Descriptors: MW 457.56, ALogP 0.98, HBA 8, HBD 2, PSA 130.24, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: SOEDEYVDCDYMMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: RREOGJGLXUZRFA-XHSDSOJGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.41, ALogP 1.1, HBA 4, HBD 4, PSA 95.58, QED 0.63
Compound (SMILES): CCN(Cc1ccncc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PVWYVGHJHHUPFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FPP incorporation into biotinylated K-Ras-derived peptide by human farnesyl transferase with 5 nM ATP
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 369.47, ALogP 4.82, HBA 2, HBD 1, PSA 48.99, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C(=O)N1CC(=O)N[C@@H](Cc2ccccc2)C1
InChIKey: FWUSSOHFKULSSA-OKHNBNEASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.67, ALogP 3.35, HBA 5, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): c1ccc(CCN2CCO[C@@H]3c4cc5c(cc4CC[C@H]32)CCO5)cc1
InChIKey: QYLNNWXQZBCWRI-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.55, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): c1ccc(CN2CCO[C@@H]3c4cc5c(cc4CC[C@H]32)CCO5)cc1
InChIKey: SICOIFQUDDUKOV-TZIWHRDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.51, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCN1CCC[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: XLPDEXDTJMFWSC-NVXWUHKLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 271.4, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3OC[C@H]21)CCO4
InChIKey: ZLSIXWCLVGKULN-CZUORRHYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.35, ALogP 2.17, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): Cc1nc2c(Cl)cc(Cl)cc2[nH]1
InChIKey: PWAQAONRANKJSV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.06, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.31, ALogP -0.31, HBA 5, HBD 3, PSA 118.72, QED 0.59
Compound (SMILES): CC1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CC(C)O1
InChIKey: SVUHEEJUVZSJIK-NQFQZQQSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 363.54, ALogP 3.88, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCSCC3)[C@@H]12
InChIKey: PABWMVGKWJUEBB-UDFCFZJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 351.56, ALogP 3.82, HBA 4, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC1(C)C=C2C(=NN(c3ccccc3)C(N)=C2C#N)CO1
InChIKey: XQJQZTOXHGIQCA-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 = 55804 nM (pChEMBL 4.25)
Descriptors: MW 280.33, ALogP 2.29, HBA 5, HBD 1, PSA 74.64, QED 0.86
Compound (SMILES): CC(OS(N)(=O)=O)C(C)OS(N)(=O)=O
InChIKey: GAGXXVRMSZDTMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 248.28, ALogP -1.8, HBA 6, HBD 2, PSA 138.78, QED 0.59
Compound (SMILES): NS(=O)(=O)OCCCCOS(N)(=O)=O
InChIKey: XHCZRWMTVBHWQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 248.28, ALogP -1.79, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): NS(=O)(=O)OCCCCCCCCCCOS(N)(=O)=O
InChIKey: XPDWKENHTJHZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against cytosolic human carbonic anhydrase II
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 332.44, ALogP 0.55, HBA 6, HBD 2, PSA 138.78, QED 0.47
Compound (SMILES): CC(=N)NC[C@@H](F)CC[C@H](N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-BQBZGAKWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition concentration against Endothelial nitric oxide synthase (eNOS) at 10 uM concentration
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSC)NC(=O)CS
InChIKey: OBGMWYHOGUQCPX-GJZGRUSLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.55, ALogP 0.72, HBA 5, HBD 5, PSA 103.09, QED 0.39
Compound (SMILES): CNc1ccccc1
InChIKey: AFBPFSWMIHJQDM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 107.16, ALogP 1.73, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCCC3)[C@@H]12
InChIKey: ANBSDISLLOPZAN-HMGBVJPOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.52, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC(O)CC3)[C@@H]12
InChIKey: AKFIRFVMMKACOO-LUGRNRNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki > 280 nM (pChEMBL 6.552999973297119)
Descriptors: MW 349.52, ALogP 3.23, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(C)(C)C3)[C@@H]12
InChIKey: KEEHNWJFNGQLMW-AUYGFBLUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.57, ALogP 4.89, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIKey: LJLXQHHFAKVTNP-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.35, ALogP 2.77, HBA 4, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCOCC3)[C@@H]12
InChIKey: JAETUXLDWVGPIH-UDFCFZJOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 335.49, ALogP 3.1, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: CKAWUTLAQPXABN-OFJDXLRISA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 747.52, ALogP 1.97, HBA 11, HBD 9, PSA 279.07, QED 0.05
Compound (SMILES): O=C(NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)c1cccc2ccccc12
InChIKey: JMWWGXHLXVIIHF-PXRSPZQOSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14643
Assay: Dissociation constant using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 631.36, ALogP -0.49, HBA 11, HBD 9, PSA 279.07, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(F)c(F)c2)cc1
InChIKey: UDIIPNKJLCADTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.32, ALogP 2.01, HBA 6, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(F)c(F)c2)cc1
InChIKey: HUSJYWXNWVRFER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.32, ALogP 2.01, HBA 6, HBD 0, PSA 77.74, QED 0.73
Compound (SMILES): CC1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)C(C)CN1
InChIKey: IOQZWNCABFVBOY-NQFQZQQSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.56, ALogP 3.45, HBA 4, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC=O
InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 44.05, ALogP 0.21, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CC[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
InChIKey: SBLDAZIMWDKEMA-HPMAGDRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 666.86, ALogP 3.65, HBA 7, HBD 5, PSA 165.75, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)O
InChIKey: SZNLKILVMCHHSD-OZFNKYQOSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): O=C1N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
InChIKey: SQBOSZXDOHQFAA-ZRTHHSRSSA-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 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 538.64, ALogP 4.74, HBA 5, HBD 2, PSA 82.47, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: QNARFGGMEFFQAS-IRXDYDNUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.54, ALogP 1.4, HBA 4, HBD 5, PSA 103.09, QED 0.41
Compound (SMILES): Cc1cc2c3c(N)nc(N)nc3ccc2n1C(C)C
InChIKey: WTYUZEFAFVALJC-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.32, ALogP 2.64, HBA 5, HBD 2, PSA 82.75, QED 0.7
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1CC
InChIKey: HBRNPAQKCVTVRI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 255.32, ALogP 2.33, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: ZUQBAQVRAURMCL-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GAR transformylase in hog liver
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: LIOKMIQQPDDTNO-UPRLRBBYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 604.75, ALogP 3.41, HBA 6, HBD 4, PSA 145.66, QED 0.25
Compound (SMILES): CN(C)C(=O)OC1=CCCN(C)C1COC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: VIDNTYNTQCPFGA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against Butyrylcholinesterase (BChE)
Measurement: Ki = 5530.01 nM (pChEMBL 5.260000228881836)
Descriptors: MW 422.53, ALogP 3.82, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): NC1=NC(c2ccco2)Nc2c(F)ccc(F)c21
InChIKey: CEFKRUHXJVFJLI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 249.22, ALogP 2.39, HBA 4, HBD 2, PSA 63.55, QED 0.82
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)CC
InChIKey: YXDFKDLEMSYJPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 283.38, ALogP 3.28, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1cccc(Cl)c1
InChIKey: XAYGSYISSLIYTN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.84, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1C2CCC(CC2)C1c1ccc(N)cc1
InChIKey: PXLQESYVKGYUPE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake into rat striatal tissue, using [3H]- dopamine as the radioligand.
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 2, PSA 52.04, QED 0.77
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)O
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 168.24, ALogP 2.76, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: ZMFXVCGOYICISL-HOTGVXAUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.46, ALogP 1.4, HBA 3, HBD 3, PSA 87.3, QED 0.63
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)C1CCCN1C(=O)OCc1ccccc1
InChIKey: LZKLRYNDKQXBDX-TZYYSAMKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 7844 nM (pChEMBL 5.110000133514404)
Descriptors: MW 554.74, ALogP 6.01, HBA 5, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1C=Nc2ccccc21)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: NVGYFAPGGPROBP-QGVLECBASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 643.83, ALogP 7.39, HBA 6, HBD 3, PSA 95.06, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)O)c2ccccc2c1
InChIKey: ZVEKCCKXWHSPTF-LADMEODRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 738.74, ALogP 4.16, HBA 8, HBD 5, PSA 208.51, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: KULFBKTWESBCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 242.35, ALogP 3.4, HBA 2, HBD 2, PSA 41.81, QED 0.73
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3cccs3)cc12
InChIKey: TVWNCILTLJAONV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 270.4, ALogP 4, HBA 2, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3ccsc3)cc12
InChIKey: LFSZRZQJRBZNHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 270.4, ALogP 4, HBA 2, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C#CCN(C)C(=C)c1ccc[nH]1
InChIKey: YVWDTYUECGGBEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 160.22, ALogP 1.55, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): C#CCN(C)C(=O)c1ccc[nH]1
InChIKey: IKQLCRCMGYGVMD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibitory activity against monoamine oxidase A in isolated bovine brain mitochondria
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 162.19, ALogP 0.72, HBA 1, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): C=C(c1cccn1C)N(C)Cc1ccccc1
InChIKey: LNVHBAJXAOYKTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against monoamine oxidase B in isolated bovine brain mitochondria
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 226.32, ALogP 3.13, HBA 2, HBD 0, PSA 8.17, QED 0.78
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C4CCCCC4)CC3)[C@@H]12
InChIKey: FJUJIAPJEKDAAL-NAAPSUTFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.65, ALogP 4.72, HBA 4, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: ZQVMWEUYRSPUDJ-LAXQBBDWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 875.03, ALogP 4.93, HBA 14, HBD 4, PSA 218.19, QED 0.12
Compound (SMILES): O=C(O)CCCO
InChIKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
Target: Gamma-hydroxybutyrate receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RY99
Assay: Displacement of [3H]NCS-382 (16 nM) from GHB receptor of rat cerebrocortical membranes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 104.11, ALogP -0.16, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: UQVFPVMLTBNEKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 311.43, ALogP 4.06, HBA 5, HBD 2, PSA 82.75, QED 0.74
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CSC
InChIKey: RTCNQSGQNAAYMT-HOTGVXAUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.53, ALogP 1.35, HBA 4, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1cc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc(OC)c1OC
InChIKey: PEHGSOABNCOXTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 379.42, ALogP 2.82, HBA 8, HBD 2, PSA 110.44, QED 0.55
Compound (SMILES): CCC(CC)n1c(C(C)C)cc2c3c(N)nc(N)nc3ccc21
InChIKey: CMDIFEGBCSWKEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 311.43, ALogP 4.23, HBA 5, HBD 2, PSA 82.75, QED 0.75
Compound (SMILES): CC(C)CC(SC1CCCC1)c1c(O)cc(-c2ccccc2)oc1=O
InChIKey: HIJDADBORWRDJP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Ability to inhibit the human recombinant renin aspartic protease enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.5, ALogP 5.78, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: XYXSUXVWOJXCIE-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 701.78, ALogP 1.51, HBA 7, HBD 7, PSA 234.09, QED 0.08
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3ccc(Cl)s3)cc12
InChIKey: GDFBAJHUEIJZGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.85, ALogP 4.65, HBA 2, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Nc2cccc(F)c21
InChIKey: AKOSZLBIPKPADG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 259.26, ALogP 2.79, HBA 3, HBD 2, PSA 50.41, QED 0.83
Compound (SMILES): COc1cc(CCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: VXEQKXPGFLRRTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Compound was tested for inhibition activity against pneumocystis carinii (Pneumocystis carinii) Dihydrofolate reductase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.42, ALogP 2.33, HBA 7, HBD 2, PSA 105.51, QED 0.83
Compound (SMILES): Nc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: PTAHPHXWCJDLHU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibitory concentration against radioligand [3H]SQ-29,548 (5 nM) binding to TP receptors in human platelets
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 270.33, ALogP 2.11, HBA 4, HBD 4, PSA 78.51, QED 0.5
Compound (SMILES): CCCCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)(C)C
InChIKey: DRZMRPPLYPKPTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.43, ALogP 3.85, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CC(C)(C)CCC#CC1CC1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCc4ccccc4C3)[C@@H]12
InChIKey: OJKKZNGEMBSWMR-IWAQDRFTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.56, ALogP 4.83, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCNC34CC5CC(CC(C5)C3)C4)[C@@H]12
InChIKey: IUGZRXJFRMNKAL-RSXFDSQPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.62, ALogP 5.33, HBA 3, HBD 1, PSA 38.33, QED 0.5
Compound (SMILES): NC1=NC(C2CCC2)Nc2cccc(F)c21
InChIKey: TWDKMKHCHFFGDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 219.26, ALogP 2.08, HBA 3, HBD 2, PSA 50.41, QED 0.76
Compound (SMILES): CO[C@@]1(C)C[C@@H](c2ccccc2)c2c(c3ccccc3oc2=O)O1
InChIKey: ZGFASEKBKWVCGP-MGPUTAFESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.36, ALogP 4.07, HBA 4, HBD 0, PSA 48.67, QED 0.67
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: SPUAEQJRVQHWKF-LYGPFTKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required for the in vitro inhibitory activity against human enzyme, Factor Xa cleavage of the chromogenic substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.56, ALogP -1.11, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(CC)CC
InChIKey: ZFVBZXLFBOQGBY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant Dihydrofolate reductase enzyme
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 297.41, ALogP 3.67, HBA 5, HBD 2, PSA 82.75, QED 0.77
Compound (SMILES): CNC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](CC(C)C)NC(=O)CS
InChIKey: RKQFVUBIJJZIKF-RYUDHWBXSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.52, ALogP 0.38, HBA 6, HBD 4, PSA 100.19, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCC(=O)O
InChIKey: UAMCDXMHFCRRRM-ZDZADGERSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 596.63, ALogP 1.66, HBA 7, HBD 4, PSA 171.21, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(CC(=O)O)C(=O)O
InChIKey: QBQGYJPYBHWMGF-IRIHCNEDSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 654.66, ALogP 1.5, HBA 8, HBD 5, PSA 208.51, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1
InChIKey: RTLNMGAQEOBANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.41, ALogP 4.02, HBA 4, HBD 0, PSA 47.03, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: OTGQIQQTPXJQRG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.55, ALogP 5.36, HBA 2, HBD 2, PSA 49.33, QED 0.33
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: FDCOCMQCSJDOLN-UWDVWBIHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 698.75, ALogP 3.25, HBA 7, HBD 4, PSA 179.05, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: ARZSEMSWUFDLOI-DJHGOXGWSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCS
InChIKey: GFAYSLUXLOUBKS-HOTGVXAUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 379.53, ALogP 1.31, HBA 4, HBD 4, PSA 87.3, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CS)C(C)O
InChIKey: GFDSFXBDLAUYHU-NVAMKISNSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 353.44, ALogP -0.74, HBA 5, HBD 5, PSA 107.53, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S+](C)[O-])NC(=O)CS
InChIKey: RIWGGIBTQIYKGG-HCDOGKATSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.51, ALogP -0.75, HBA 5, HBD 4, PSA 110.36, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSC)NC(=O)CS
InChIKey: OKCSKGPZIGXKHC-STQMWFEESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88766
Assay: Compound was tested for its inhibitory activity against Matrix metalloprotease-8 (MMP-8) in adjuvant arthritic rat model of rheumatoid arthritis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 369.51, ALogP 0.24, HBA 5, HBD 4, PSA 87.3, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C3CCC2C3)cc1
InChIKey: LGVZBTDYYYXPGR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 342.44, ALogP 4.57, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2
InChIKey: RLPGHWGMNJDXPL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 294.38, ALogP 1.83, HBA 6, HBD 2, PSA 79.95, QED 0.83