lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O
InChIKey: PAOANWZGLPPROA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonistic Activity (IC50) of Compounds Against A2A Receptor: The IC50 (nM) values of the example compound HZ10126 and several reference compounds against the rat A2A receptor were measured in an in vitro assay, and the results are shown in Table 2. To be specific, each test compound was added to a 384-well plate Opti-Plate (PerkinElmer, 6007290) at a preset concentration and the wells were sealed with a sealing film. A 20 U A2A membrane (human adenosine A2A receptor membrane, PerkinElmer, RBHA2AM400UA) was added to 1 ml Assay Buffer (50 mM Tris-HCl, pH 7.4, 10 mM MgCl2, 1 mM EDTA, 1 μg/ml adenosine deaminase (Diazyme), 4° C.) to a final concentration of 25 nM, of which 50 μl was taken and added to the Opti-plate and incubated at 25° C. for 90 min. 100 μl of a 0.5% PEI solution was added to a UNIFILTER-96 GF/B filter plate (PerkinElmer, 6005177) to soak the filter plate at 4° C. for 90 min, and each well was washed twice with 500 μl Washing Buffer (50 mM Tris-HCl, pH 7.4, 154 mM NaCl). The mixture in the Opti-plate was transferred to the UNIFILTER-96 GF/B filter plate, which was then washed 9 times with Washing Buffer (500 μl/well), and incubated at 55° C. for 10 min. 40 μl ULTIMA GOLD scintillation liquid (PerkinElmer, 77-16061) was added to each well, and the CPM (count per minute) value was read with TopCount (PerkinElmer, NTX). A series of concentrations were established for each compound and the CPM values were plotted versus the concentrations. IC50 values were calculated from the curve obtained. The reference compound is (3H)-CGS 21680, 250 μCi (30.7 Ci/mM) (PerkinElmer, NET1021).
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: RHADMHOBZRGRTJ-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 609.73, ALogP 3.07, HBA 6, HBD 5, PSA 163.51, QED 0.17
Compound (SMILES): O=C(O)C(S)C(S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): O=C(O)CNc1ccccc1C(=O)O
InChIKey: PJUXPMVQAZLJEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.17, ALogP 0.88, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@@H]1Cc1cccnc1
InChIKey: YIYWOVJOIWRRDJ-KKSFZXQISA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for the inhibition of [3H]leukotriene D4 binding to LTD4 receptor in guinea pig lung membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.4, ALogP 3.34, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): CC(C)c1ccc(C(=CCC(N)C(=O)[O-])c2ccc(C(C)C)cc2)cc1.[Na+]
InChIKey: OUEDNIWBYZFWMY-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.49, ALogP 5.17, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CCCCCC1SC1CCCCCCCCCCC(=O)O
InChIKey: FPRPYFYCJCNHRO-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibitory activity against Soybean type 1 Lipoxygenase (SBLO) was determined
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.54, ALogP 6.04, HBA 2, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)c1nccs1
InChIKey: OFHIDRGUDULJBU-AXHZCLLHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.66, ALogP 0.71, HBA 8, HBD 5, PSA 153.46, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)CCN=[N+]=[N-]
InChIKey: XEBHOLAXAUQAMQ-LGTXBLIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against purified human renal renin at pH 6.0
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 610.76, ALogP 4.09, HBA 7, HBD 5, PSA 194.2, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)C(C)C(=O)O)cc1OC(C)C)C(=O)O
InChIKey: WNHAFNGMVCOVIA-CVMIBEPCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for Bcl-xL was assessed by a fluorescence polarization assay using a fluorescently labeled 16-mer Bak-peptide
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.56, ALogP 3.27, HBA 5, HBD 3, PSA 133.24, QED 0.43
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1cccc(-c2ccccc2)n1
InChIKey: QJBLOXHRGXCQHF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 325.46, ALogP 4.48, HBA 4, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
InChIKey: YZSIAGKEGXROBU-NDIVSWGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 548.69, ALogP 0.26, HBA 7, HBD 6, PSA 169.67, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
InChIKey: PYTGVMNMEXWEOU-SAGWHXFDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 562.72, ALogP 0.3, HBA 7, HBD 6, PSA 169.67, QED 0.09
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCc1ccccc1
InChIKey: LQSGNEYBCVENMM-IALVYGIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.68, ALogP 1.12, HBA 7, HBD 4, PSA 133.79, QED 0.24
Compound (SMILES): CCOC(=O)CCCC/[N+]([O-])=C(/c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1
InChIKey: RILXGGSMVSPPLJ-IEECRSQCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Thromboxane A2 synthase inhibitory activity was measured from inhibition of thromboxane B2 production in human platelet microsomes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 752.3, ALogP 6.81, HBA 11, HBD 0, PSA 137.87, QED 0.04
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: JVHAASOSSONHOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.48, ALogP 1.19, HBA 6, HBD 0, PSA 69.64, QED 0.42
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1CCN(c2nccnc2Cl)CC1
InChIKey: SQALAXQIIVTRQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.93, ALogP 1.84, HBA 6, HBD 0, PSA 69.64, QED 0.4
Compound (SMILES): O=C1CCCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: PFWYQMRPYJCLKX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.57, ALogP 4.17, HBA 4, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCC(c2ccccc2)C1
InChIKey: ILQNTXCJQDSEDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 334.46, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1ccccc1
InChIKey: NPTFSUUZGYDTPV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 248.38, ALogP 3.42, HBA 3, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(C)cs1
InChIKey: UZGWXXYKZGJHJY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 269.42, ALogP 3.19, HBA 5, HBD 2, PSA 62.76, QED 0.51
Compound (SMILES): C/C(=N\O)c1cccc(COC(=O)CCCC[C@@H]2SCC3C2N(Cc2cccc(/C(C)=N/O)c2)C(=O)N3Cc2cccc(/C(C)=N/O)c2)c1
InChIKey: YEUVAERQUOTPMQ-NHPGAEOSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 685.85, ALogP 6.88, HBA 10, HBD 3, PSA 147.62, QED 0.04
Compound (SMILES): CC(=O)c1cccc(COC(=O)CCCC[C@@H]2SCC3C2N(Cc2cccc(C(C)=O)c2)C(=O)N3Cc2cccc(C(C)=O)c2)c1
InChIKey: NSVGQOMHAZXAPH-PBRKIQJOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease enzyme.
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 640.8, ALogP 6.89, HBA 7, HBD 0, PSA 101.06, QED 0.08
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIKey: QFAADIRHLBXJJS-ZAZJUGBXSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.56, ALogP -0.95, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: VRNLQFXRAPWSFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat brain limbic tissue
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.49, ALogP 1.55, HBA 6, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1
InChIKey: RIYWMJMELHHCTR-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1
InChIKey: LBWSTPFPCOJWNQ-DNVCBOLYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.49, ALogP 1.85, HBA 7, HBD 2, PSA 122.24, QED 0.36
Compound (SMILES): CN1C(=O)c2c(nc(-c3ccc(C4CCCCC4)cc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: COWBACSJPXQWNS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of phosphodiesterase 2
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 493.66, ALogP 6.22, HBA 5, HBD 0, PSA 53.73, QED 0.43
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIKey: YCMFUDYAPRZFNK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 482.55, ALogP 5.1, HBA 4, HBD 0, PSA 32.78, QED 0.38
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1
InChIKey: SKXHWQQEKOCFTE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.57, ALogP 4.82, HBA 4, HBD 0, PSA 32.78, QED 0.42
Compound (SMILES): c1ccc(COc2ccccc2-c2nc3ccc[nH]c-3n2)cc1
InChIKey: QRLQTHGKIFFQBK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 4.16, HBA 3, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OSLVNNRVAWCDKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 464.56, ALogP 4.96, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=C(O)CCc1c(Cc2cccnc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: MDNPHGANCHSDNE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.01, ALogP 4.18, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): O=C(O)CCc1cc(-c2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: ULFORIAEIKMLGN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.98, ALogP 4.26, HBA 4, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C(O)CCc1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: SDULRISASIOYQB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.01, ALogP 4.18, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: QHFTUSNJOFCBSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 543.45, ALogP 5.72, HBA 4, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): O=C(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: VHTSWEQHQDCFER-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 507.47, ALogP 5.45, HBA 4, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): C=CCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: CDPLOYJOJXNIRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 262.31, ALogP 0.88, HBA 6, HBD 0, PSA 61.82, QED 0.75
Compound (SMILES): C=CCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: IKFVHDFFKFNFKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 248.29, ALogP 0.49, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)C(=O)NC1CCCCC1
InChIKey: LEDXJZOPJKYUEL-UXWDXCIHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was determined
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.68, ALogP 0.78, HBA 7, HBD 4, PSA 150.86, QED 0.25
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ODRYSCQFUGFOSU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]leukotriene D4 (LTD4) from receptor in guinea pig lung membranes
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 605.1, ALogP 6.35, HBA 8, HBD 2, PSA 111.03, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: AIRMFERKNRDUKD-WPNIJPGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin from lyophilized human plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1318.55
Compound (SMILES): CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XMCYAYXTCCGUCU-DYESRHJHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.54, ALogP 2.41, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XXUCOZXCPFTGGY-YLJYHZDGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.51, ALogP 1.85, HBA 6, HBD 3, PSA 116.17, QED 0.45
Compound (SMILES): COc1ccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c(OC)c1
InChIKey: OUPJOWDHCXNNFZ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.54, ALogP 4.56, HBA 7, HBD 2, PSA 81.22, QED 0.37
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(F)cc2)C1
InChIKey: LIWHJGHRCCCSFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 402.49, ALogP 3.24, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O
InChIKey: MYNRELUCFAQMFC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 320.31, ALogP -1.69, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 301.69, ALogP -1.33, HBA 9, HBD 4, PSA 139.54, QED 0.5
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(O)c2)cs1
InChIKey: KLVFDMVKNCAXRG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 347.49, ALogP 4.25, HBA 6, HBD 3, PSA 82.99, QED 0.37
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: HZNLMAXGKJQXSL-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 331.49, ALogP 4.54, HBA 5, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)C[C@@H]1OCc1ccccc1
InChIKey: WOIHTIAABRGFIJ-SYEZAVJTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity for human receptor subtype hSSTR1
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 562.71, ALogP 4.88, HBA 7, HBD 3, PSA 116.64, QED 0.16
Compound (SMILES): OC1CCCCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GSPGDBDJPGSDCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.59, ALogP 4.63, HBA 4, HBD 1, PSA 35.94, QED 0.59
Compound (SMILES): O=C(O)CCC/C=C/c1c(Cc2cccnc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: BKPPBKJHSDOPPX-QHHAFSJGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.07, ALogP 5.43, HBA 4, HBD 2, PSA 96.36, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\c1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: RSQAZQBGWOZCCY-KXFIGUGUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 525.07, ALogP 5.43, HBA 4, HBD 2, PSA 96.36, QED 0.34
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: FCLQINRREQAAHO-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)cs1
InChIKey: XUDMPJNYKCWMDX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 468.6, ALogP 5.94, HBA 6, HBD 3, PSA 91.86, QED 0.19
Compound (SMILES): COC(=O)COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1
InChIKey: LLUMWIPXELSOAY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 419.55, ALogP 4.1, HBA 8, HBD 2, PSA 98.29, QED 0.26
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cccs1
InChIKey: WNBGKICMSWKOCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.6, ALogP 4.87, HBA 5, HBD 1, PSA 35.94, QED 0.46
Compound (SMILES): OC(CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1cccs1
InChIKey: OQYPLENQYOPPFV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.62, ALogP 4.6, HBA 5, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(c2ccc(Cl)cc2)C1
InChIKey: IATFGLZNNVFTIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-HT1A receptor of rat hippocampus using [3H]8-OH-DPAT
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 418.95, ALogP 3.75, HBA 4, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2F)cc1
InChIKey: MAHFPNFDBUALNZ-KBXCAEBGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: QUHKOMQMEHKSHH-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.91, ALogP 1.94, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: RHADMHOBZRGRTJ-DTXPUJKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 609.73, ALogP 3.07, HBA 6, HBD 5, PSA 163.51, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)c1c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)ccc2ccccc12
InChIKey: JIOGFGHGVPFHGE-XFCANUNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 659.79, ALogP 4.22, HBA 6, HBD 5, PSA 163.51, QED 0.13
Compound (SMILES): NCCCC[C@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: LIJBAQFOQWDLOJ-KZUDCZAMSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.38, ALogP 1.35, HBA 4, HBD 3, PSA 106.41, QED 0.56
Compound (SMILES): CC(CC(=O)[C@@H](N)CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: NIMLXPSSVMNDFV-SIWZUTFBSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Non-competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.46, ALogP 0.85, HBA 5, HBD 4, PSA 135.51, QED 0.41
Compound (SMILES): CC(CC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: GUHHCAVJLIYCJR-MQWKRIRWSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 216.28, ALogP 0.12, HBA 4, HBD 3, PSA 106.41, QED 0.5
Compound (SMILES): O=C1CCCC1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: WWVCDGBLRMRJOM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.52, ALogP 4.06, HBA 4, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CCCn1c(=O)n(CCC(C)=O)c(=O)c2[nH]cnc21
InChIKey: GMUFWGLFXPAXIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.29, ALogP 0.28, HBA 6, HBD 1, PSA 89.75, QED 0.84
Compound (SMILES): CCCn1c(=O)n(CCOCC)c(=O)c2[nH]cnc21
InChIKey: QCSLRZBRLROSLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.3, ALogP 0.33, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): c1c[nH]c2nc(-c3ccccc3OC3CCCC3)nc-2c1
InChIKey: KGRSVLIOJNOPNF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 279.34, ALogP 3.9, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): Cc1cccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1C(=O)NC(C)(C)C
InChIKey: BYNQLXFNTVDTRO-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 623.75, ALogP 3.38, HBA 6, HBD 5, PSA 163.51, QED 0.16
Compound (SMILES): Cc1ccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c(C(=O)NC(C)(C)C)c1
InChIKey: FKBIHVRNEQVVTP-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 623.75, ALogP 3.38, HBA 6, HBD 5, PSA 163.51, QED 0.16
Compound (SMILES): O=C(O)CC/C=C/c1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: QLHRWZWPJKVRRO-ORCRQEGFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.04, ALogP 5.04, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): CCCn1c(=O)n(CCOC)c(=O)c2[nH]cnc21
InChIKey: FBHONGRLTNTCIY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.27, ALogP -0.06, HBA 6, HBD 1, PSA 81.91, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VGGGPCQERPFHOB-RDBSUJKOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against rabbit kidney aminopeptidase using 10 nM of [3H]Leu-enkephalin as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cc1c(Cc2cccnc2)cc2c(c1/C=C/CCCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: WGEOBUQCRFWEKF-XVNBXDOJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 539.1, ALogP 5.74, HBA 4, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(/C(=C\CC(N)C(=O)[O-])c2ccc(F)cc2F)cc1.[Na+]
InChIKey: YBMFTHPNPYFTEI-QFHYWFJHSA-M
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P58295
Assay: In vitro glycine reuptake inhibitory activity against glycine transporter type-2 (GlyT-2) transporter cells after incubation at 30 degrees for 30 min in presence of 50 nM [3H]glycine.
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 359.42, ALogP 4.5, HBA 2, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1
InChIKey: GPJUMXDCOLWYIL-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.45, ALogP 1.42, HBA 6, HBD 3, PSA 116.17, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC(C)(C)C)c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1
InChIKey: LIZJWFWXEZSNAC-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 623.75, ALogP 3.38, HBA 6, HBD 5, PSA 163.51, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)c1cc2ccccc2cc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: HXMBEZJAQPKBCT-DHWXLLNHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for in vitro inhibition of HIV-1 protease
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 659.79, ALogP 4.22, HBA 6, HBD 5, PSA 163.51, QED 0.13
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SBIZXCKDTDLJHC-NBGFENBTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured for Tachykinin receptor 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 894.02, ALogP 3.54, HBA 7, HBD 7, PSA 201.83, QED 0.12
Compound (SMILES): CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccc(F)cc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: LLCWXRKWCSFREW-LUKFIAJXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured for Tachykinin receptor 1
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 738.9, ALogP 7.67, HBA 7, HBD 2, PSA 100.27, QED 0.07
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: SAHCFCFOKRFDAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.99, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CCCn1c(=O)n(CC(C)=O)c(=O)c2[nH]cnc21
InChIKey: OARFAVNOQRIHBN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 250.26, ALogP -0.11, HBA 6, HBD 1, PSA 89.75, QED 0.82
Compound (SMILES): CCCn1c(=O)n(CCCOC)c(=O)c2[nH]cnc21
InChIKey: VDQHMQMXSYXKFT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 266.3, ALogP 0.33, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): O=C(O)CCc1c2c(cc(Cc3cccnc3)c1-c1ccccc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
InChIKey: RHKHSVZMFKZUKU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.1, ALogP 5.85, HBA 4, HBD 2, PSA 96.36, QED 0.27
Compound (SMILES): CC(=O)Oc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: BUOUYIWCRIZRLZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.5, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): O[C@H](COc1ccccc1)CN1CCC(Oc2ccccc2)CC1
InChIKey: AXPMHZJZVFNEBY-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human cloned D4 receptor transfected in CHO-K1 cells by [3H]- spiperone displacement.
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): N=C(N)c1cc2c(/C=C/c3ccc4c(c3)OCO4)cccc2s1
InChIKey: BGFUKOBHJOFLNH-GQCTYLIASA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.39, ALogP 4.08, HBA 4, HBD 2, PSA 68.33, QED 0.43
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1csc(-c2ccccc2)n1
InChIKey: GDERVCXRALFKIF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 331.49, ALogP 4.54, HBA 5, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(C)cc2)cs1
InChIKey: VLUCTQXBQVXUNP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.52, ALogP 4.85, HBA 5, HBD 2, PSA 62.76, QED 0.4
Compound (SMILES): CCCn1c(=O)n(CCCO)c(=O)c2[nH]cnc21
InChIKey: MLQJLDJELAVLSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 252.27, ALogP -0.32, HBA 6, HBD 2, PSA 92.91, QED 0.76
Compound (SMILES): CCCn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIKey: PPKCADWHBHKMRY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.25, ALogP -0.71, HBA 6, HBD 2, PSA 92.91, QED 0.74
Compound (SMILES): O=C1CCCC1CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: BEIBAKIVHPYFPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.54, ALogP 3.78, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UGSOOPFHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: YYVMCZGOXKUJFO-XINNJATNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Compound was evaluated for its ability to displace radiolabeled glucagon (inactive up to 100 uM)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3734.95
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZAEWNVLHJIPMOU-QLAGZBKGSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Compound was evaluated for its ability to displace radiolabeled glucagon
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 3211.53
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc4ccccc4)CN23)cc1
InChIKey: NAQFSYAUNUEGJW-ZBKIVJSUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 592.75, ALogP 0.1, HBA 8, HBD 5, PSA 181.4, QED 0.09
Compound (SMILES): Oc1ccccc1-c1nc2ccc[nH]c-2n1
InChIKey: TXIZWDGGKIUXDT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 211.22, ALogP 2.28, HBA 3, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): c1c[nH]c2nc(-c3ccccc3OCC3CC3)nc-2c1
InChIKey: LWYSMGJJCIJHGK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of PDE-V isolated from porcine pulmonary artery.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.32, ALogP 3.37, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1cccc(-c2ccccc2)c1
InChIKey: CABMYWJUHPNDIO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against serine protease urokinase-type plasminogen activator (microPa)
Measurement: Ki > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 324.47, ALogP 5.09, HBA 3, HBD 2, PSA 49.87, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: ACEUKQZDNBIUHG-MAUKXSAKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme 
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.46, ALogP 1.28, HBA 6, HBD 3, PSA 116.17, QED 0.49
Compound (SMILES): O=C1C2C3C=CC(C4CCC34)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QDFOJWNWQBMVOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]spiperone binding to 5-hydroxytryptamine 1A receptor from rat hippocampal tissue.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.01, ALogP 3.69, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CCCn1c(=O)n(CCCN(C)C)c(=O)c2[nH]cnc21
InChIKey: GOQXFWWNEYBHBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 279.34, ALogP 0.25, HBA 6, HBD 1, PSA 75.92, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC
InChIKey: QUVZKDZYEOYGKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 550.76, ALogP 5.98, HBA 6, HBD 1, PSA 96.92, QED 0.08
Compound (SMILES): Cc1c(Cc2cccnc2)cc2c(c1/C=C\CCCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: WGEOBUQCRFWEKF-CLTKARDFSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Anti-synthetase activity against TXA2 synthase in human whole blood assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 539.1, ALogP 5.74, HBA 4, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): CCC(NC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(=O)O
InChIKey: VWYRIXJWYJPXKZ-WXECKESJSA-N
Target: Gastricsin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04073
Assay: Inhibition of enzyme pepsin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.72, ALogP 1.58, HBA 6, HBD 6, PSA 173.93, QED 0.16
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(Cc2ccccc2)cs1
InChIKey: NPCBXIKUSHWJQE-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 345.52, ALogP 4.47, HBA 5, HBD 2, PSA 62.76, QED 0.41
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(C2CCCCC2)cs1
InChIKey: GFTDFOYLMGQHFH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.54, ALogP 4.93, HBA 5, HBD 2, PSA 62.76, QED 0.47