lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.2, ALogP 2.97, HBA 4, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)C3=O
InChIKey: HQVBDUZROQMWRN-VXGBXAGGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.43, ALogP 4.53, HBA 5, HBD 0, PSA 65.74, QED 0.73
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.31, ALogP 1.17, HBA 5, HBD 2, PSA 97.97, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: SEEPANYCNGTZFQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora kinase A
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): CCNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: RBHXQJSQWPOQFJ-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 503.67, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1ccsc1)C2
InChIKey: WAFODCNMOVYJTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.37, ALogP 2.05, HBA 5, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)[C@H]3O
InChIKey: CIDDLYINUXNKQS-GTJPDFRWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 384.47, ALogP 4.77, HBA 5, HBD 1, PSA 68.9, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: NRWWWLAGZMNIDV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(Cc1cccs1)C2
InChIKey: KFAABLSTVOTSAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 260.37, ALogP 2.05, HBA 5, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(c1ccccc1)C2
InChIKey: LJOIZEJKRJKAPI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 240.31, ALogP 1.91, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against partially purified rat lens Aldose reductase at a dose of 5e-7M
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnc4ncccn34)CC2)cc1
InChIKey: CFXIWIZPWMZACA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 327.82, ALogP 2.7, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnc4ccccn34)CC2)cc1
InChIKey: XDJRQBUUPPHLQR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CC(C)C(=O)N(c1ccccc1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: FFPMVAZTZYXUHW-IHGFCISLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of human steroid 5-alpha-reductase type I in Du-145 cells
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 450.67, ALogP 5.91, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIKey: IUJDSEJGGMCXSG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1cccc(CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: ANEBECZGILEHAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 268.36, ALogP 2.3, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CNc1ncc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cn1
InChIKey: AUFHKWTWCKIUSD-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 491.62, ALogP 3.16, HBA 6, HBD 2, PSA 104.29, QED 0.49
Compound (SMILES): COCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: LAVORGSZCUQIGI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of purified Platelet-derived growth factor receptor beta kinase activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.36, ALogP 3.43, HBA 4, HBD 2, PSA 84.18, QED 0.33
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)[C@H](C)[C@H]3O
InChIKey: JRIRWIZWQKILPT-KZULUSFZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.47, ALogP 4.77, HBA 5, HBD 1, PSA 68.9, QED 0.76
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cn1
InChIKey: XQALQHQIKKIADV-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.63, ALogP 3.77, HBA 5, HBD 2, PSA 91.4, QED 0.49
Compound (SMILES): CC(C)(C)C1CCc2nc(N)nc(N)c2C1
InChIKey: ZNQWFSHAFZBMJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: The ability to inhibit Pneumocystis carinii Dihydrofolate reductase was tested
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 220.32, ALogP 1.79, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: MCKSLUDHECENKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of purified Platelet-derived growth factor receptor beta kinase activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.33, ALogP 3.81, HBA 3, HBD 2, PSA 74.95, QED 0.34
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c3ccc3ccccc34)CC2)cc1
InChIKey: LADZDZFEEAEQNW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.89, ALogP 4.46, HBA 4, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C)C2CCCC2)cc1N
InChIKey: GANBKJDEISWUIT-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.66, ALogP 3.95, HBA 5, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12
InChIKey: GMLKSXNUABFTEI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 1.84, HBA 6, HBD 0, PSA 65.33, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1
InChIKey: SEPNRDBTTGHYTF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 306.33, ALogP 2.26, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ZDORYSNSUJYQQQ-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.64, ALogP 3.79, HBA 4, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
InChIKey: UCSJYZPVAKXKNQ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity for rodent 5-hydroxytryptamine 5A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN)c2c1
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity (Ki) to rat cortical membranes at 5-HT1B binding site by using [125 I] ICYP as a radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic acid receptor alpha
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C/CCCC(=O)O)c2cccnc2)c1
InChIKey: XUTLOCQNGLJNSA-JAIQZWGSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibitory concentration of compound against thromboxane A2 receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.5, ALogP 4.41, HBA 4, HBD 3, PSA 110.4, QED 0.21
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12
InChIKey: VXTDTHPWHFINPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 2.9, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC
InChIKey: JWXFRYYGVKMUTL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.32, ALogP 2.67, HBA 7, HBD 1, PSA 81.77, QED 0.62
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CN(C)c1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: FQCINMURYBKZPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.75, ALogP 3.26, HBA 6, HBD 0, PSA 59.46, QED 0.57
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1ccc(NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: KGTZAGCAWHYWGV-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.63, ALogP 3.62, HBA 5, HBD 3, PSA 104.53, QED 0.27
Compound (SMILES): CCCc1[nH]c2ccc(OC)cc2c1CCN(C)C
InChIKey: BCOTUUNTPYJFKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 260.38, ALogP 3.23, HBA 2, HBD 1, PSA 28.26, QED 0.86
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity of compound towards rodent 5-hydroxytryptamine 7 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)C(CN(C)C)CCC3
InChIKey: MEUKAKNAKNCMKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 258.36, ALogP 3.16, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)c1n2CCCC1
InChIKey: NKJDBTQKJMYORS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor expressed in HEK 293 human embryonic kidney cells, [3H]-lysergic acid diethylamide as radioligand
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 272.39, ALogP 3.09, HBA 3, HBD 0, PSA 17.4, QED 0.85
Compound (SMILES): CN1CCN(Cc2cnn3ccccc23)CC1
InChIKey: JPJLOKLXASWXIM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 230.31, ALogP 1.08, HBA 4, HBD 0, PSA 23.78, QED 0.77
Compound (SMILES): Clc1ccccc1N1CCN(Cc2cnn3ccccc23)CC1
InChIKey: QMNBPBDAQNVLRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): N=C(NN)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
InChIKey: XELJZSBXTAPOAN-SQJMNOBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 548.67, ALogP 2.02, HBA 7, HBD 6, PSA 160.64, QED 0.09
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.34, ALogP 3.22, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c3CCCC4)CC2)cc1
InChIKey: JSUUGLPJPMVFDV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 330.86, ALogP 3.2, HBA 4, HBD 0, PSA 24.3, QED 0.86
Compound (SMILES): O=C1NC(c2ccccc2)Nc2ncccc21
InChIKey: KSVCXYZWRHMFEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.25, ALogP 1.94, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: JLKIGFTWXXRPMT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QMGUOJYZJKLOLH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): Nc1nc2ccccc2c2nc(-c3ccco3)nn12
InChIKey: WTQTWLIUVOLCCQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 251.25, ALogP 2.12, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): Nc1nc2ccc(O)cc2c2nc(-c3ccco3)nn12
InChIKey: WQGNZMYSKIBCKI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 267.25, ALogP 1.83, HBA 7, HBD 2, PSA 102.47, QED 0.55
Compound (SMILES): CCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: FTOAOBMCPZCFFF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.19, ALogP 0.16, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CC(C)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XKQKDMLQVSGDIN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.78, ALogP 4.01, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)(C)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ZCXJGEJNWUVYCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.8, ALogP 4.4, HBA 6, HBD 1, PSA 68.25, QED 0.58
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1ccc(N)c(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: IQPNICBDXUHUJG-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.63, ALogP 3.49, HBA 5, HBD 3, PSA 118.52, QED 0.36
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for its binding affinity towards sigma 1 receptor using [3H](+)-pentazocine from guinea pig brain
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)[C@H]3O
InChIKey: XOWABSPOTMPCPU-KPAZRMRSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.47, ALogP 4.77, HBA 5, HBD 1, PSA 68.9, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: ASWVTGNCAZCNNR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): COc1ccc2nc(N)n3nc(-c4ccco4)nc3c2c1
InChIKey: LFLJKBYCYRZHHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 281.28, ALogP 2.13, HBA 7, HBD 1, PSA 91.47, QED 0.6
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: TVNBFJNQCWCHHE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aortic rings
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 384.48, ALogP 5.79, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): O=C1CCN(c2ccccc2)N1
InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 162.19, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCCCc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WYORVCBZFIMQEE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.48, ALogP 2.65, HBA 7, HBD 3, PSA 138, QED 0.35
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1
InChIKey: CUARQYDGFXEYMP-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.67, ALogP 4.38, HBA 5, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): Oc1c(-c2cccs2)nnc2nc3ccccc3n12
InChIKey: PELGCIVBISNCKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1Br
InChIKey: FVCGQCONGSANIN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.07, ALogP 1.26, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1ccc(N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: MHPPKHXVUDPZHD-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.61, ALogP 3.91, HBA 4, HBD 2, PSA 92.5, QED 0.42
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)[C@@H]3O
InChIKey: XOWABSPOTMPCPU-PEELUZDISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 template primer
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 384.47, ALogP 4.77, HBA 5, HBD 1, PSA 68.9, QED 0.77
Compound (SMILES): CCC(C)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12.CS(=O)(=O)O
InChIKey: KDCGCMAFBGTQKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 341.8, ALogP 4.4, HBA 6, HBD 1, PSA 68.25, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1
InChIKey: FZCBDBRNODNYCX-JYFHCDHNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 590.75, ALogP 3.87, HBA 7, HBD 5, PSA 149.64, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1
InChIKey: JFZYCDPARKZQMZ-WIOPSUGQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 532.67, ALogP 2.48, HBA 6, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)cc1)C(c1ccccc1)c1ccccc1
InChIKey: GHKBRWJTEPFKOK-AHKZPQOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.68, ALogP 2.5, HBA 5, HBD 3, PSA 121.6, QED 0.37
Compound (SMILES): O=C1O/C(=C/Br)CCC1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-ZRDIBKRKSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Antagonist activity at TRPC5 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was tested for its binding affinity towards Alpha-1B adrenergic receptor using [3H]prazosin from rat liver
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Functional potency for Nicotinic acetylcholine receptor alpha-7 (rat brain)
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): c1cncc([C@@H]2CCCN2)c1
InChIKey: MYKUKUCHPMASKF-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards alpha-7 neuronal nicotinic acetylcholine receptor (nAChRs) measured by using the inhibition of [3H]-MLA binding to whole brain membrane
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 148.21, ALogP 1.51, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)CC(C)C)C2)cc(OC)c1OC
InChIKey: VJAMGEUEUBUVCW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 631.72, ALogP 3.87, HBA 10, HBD 1, PSA 134.33, QED 0.35
Compound (SMILES): O=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12
InChIKey: NEZDQSKPNPRYAW-UHFFFAOYSA-N
Target: Polypeptide N-acetylgalactosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q10471
Assay: Binding affinity of human recombinant FLAG-tagged ppGalNAcT2 expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(C)=O)C2)cc(OC)c1OC
InChIKey: KRGMLTJKLQEHOZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 546.57, ALogP 2.27, HBA 10, HBD 0, PSA 122.3, QED 0.41
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChIKey: MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): CCC(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: ZBRLGJYJSHQDOY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.68, ALogP 3.68, HBA 10, HBD 0, PSA 122.3, QED 0.31
Compound (SMILES): CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: MVFOBYCNFIYDLC-OKGGOOFDSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.35, ALogP -0.03, HBA 5, HBD 1, PSA 108.82, QED 0.58
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2 by mechanistic studies
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 666.79, ALogP 7.22, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: HZWQZAAOTLGOMR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 631.72, ALogP 3.96, HBA 10, HBD 0, PSA 125.54, QED 0.3
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)NC(C)C(C)C)C2)cc(OC)c1OC
InChIKey: YMQNGBBYGZIAGG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 617.7, ALogP 3.48, HBA 10, HBD 1, PSA 134.33, QED 0.38
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)c3ccccc3Cl)C2)cc(OC)c1OC
InChIKey: YYOKEEFYTIKJOO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 643.09, ALogP 4.22, HBA 10, HBD 0, PSA 122.3, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(COC(=O)C(C)(C)C)C2)cc(OC)c1OC
InChIKey: BXIGZIXGNMVVFJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 588.65, ALogP 3.29, HBA 10, HBD 0, PSA 122.3, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory effect on Prostaglandin G/H synthase 2 activity was evaluated in human whole blood as LPS-induced PGE-2 generation
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: RSMOCRIXTHPCBX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.51, ALogP 2.34, HBA 8, HBD 0, PSA 96, QED 0.58
Compound (SMILES): CCCCNC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: KFLCKESTWZJUOI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membrane
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 603.67, ALogP 3.23, HBA 10, HBD 1, PSA 134.33, QED 0.34
Compound (SMILES): N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: WMZTYIRRBCGARG-VIFPVBQESA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 mediated [3H]-L-serine uptake at high affinity component in rat hippocampal astrocytes after 5 mins by beta counting analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 267.24, ALogP 0.73, HBA 5, HBD 3, PSA 135.56, QED 0.51
Compound (SMILES): CON(C)C(=O)/C=C/CC1C(=O)N2[C@@H]1[S+]([O-])C(C)(C)[C@@H]2C(=O)O
InChIKey: NODZXNWCPAUXPG-IDLZWDITSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP -0.27, HBA 5, HBD 1, PSA 110.21, QED 0.32
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C(C/C=C/C=O)[C@H]2S1(=O)=O
InChIKey: APLLQHCDOOGSFW-OQAFJANISA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.32, ALogP -0.42, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)cc1
InChIKey: WHLPIOSHBKQGHA-KYJUHHDHSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P14743
Assay: Inhibition of Saccharomyces cerevisiae NMT
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.82, ALogP 2.93, HBA 7, HBD 5, PSA 151.37, QED 0.16
Compound (SMILES): CC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: MVFOBYCNFIYDLC-RWZNOURBSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 315.35, ALogP -0.03, HBA 5, HBD 1, PSA 108.82, QED 0.58
Compound (SMILES): COC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: WHIIGHHQWOXKEP-ASQRRCTNSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.35, ALogP -0.45, HBA 6, HBD 1, PSA 118.05, QED 0.42
Compound (SMILES): CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1
InChIKey: NOCJXYPHIIZEHN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.4, ALogP 2.72, HBA 5, HBD 1, PSA 65.78, QED 0.73
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: IMI-1 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q46991
Assay: In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC4CCCN4)nn3)[C@H]2S1(=O)=O
InChIKey: ANCXGKPUGCZNAI-OOPHUOBASA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.46, ALogP -0.98, HBA 8, HBD 2, PSA 134.49, QED 0.61
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(O)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: KPAZRDMJBFRIBA-VNHYZAJKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.42, ALogP -0.04, HBA 8, HBD 2, PSA 142.69, QED 0.67
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(F)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: QSGHUBRFRCSOPB-VNHYZAJKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 408.41, ALogP 0.39, HBA 7, HBD 1, PSA 122.46, QED 0.73
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(N)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: QEYUTORLTFVDOI-VNHYZAJKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.44, ALogP -0.16, HBA 8, HBD 2, PSA 148.48, QED 0.53
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O
InChIKey: NRHINWWLSKCJNI-NZHQHIMKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 463.52, ALogP -0.46, HBA 9, HBD 3, PSA 168.71, QED 0.46
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WHOOZDLAJIKMBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 expressed in insect cells by HTRF
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 426.52, ALogP 3.65, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: UQHKJRCFSLMWIA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.47, ALogP 3.05, HBA 5, HBD 2, PSA 82.05, QED 0.51
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccccc4)nn3)[C@H]2S1(=O)=O
InChIKey: JLLMLHDLOMWYNZ-VNHYZAJKSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.42, ALogP 0.25, HBA 7, HBD 1, PSA 122.46, QED 0.74
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C(C/C=C/C#N)[C@@H]2S1(=O)=O
InChIKey: HXCNDHVLZREMRV-QYJMCNQRSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 298.32, ALogP -0.1, HBA 5, HBD 1, PSA 115.54, QED 0.57
Compound (SMILES): COC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: WHIIGHHQWOXKEP-KWLOKCHISA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: In vitro inhibitory concentration against CCRA enzyme
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.35, ALogP -0.45, HBA 6, HBD 1, PSA 118.05, QED 0.42
Compound (SMILES): CCc1cc2c(Sc3nnc(N)s3)ncnc2s1
InChIKey: AUPONMVZYSWRCP-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: In vitro potency against TNF alpha induced expression of intercellular adhesion molecule-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.42, ALogP 2.84, HBA 8, HBD 1, PSA 77.58, QED 0.75
Compound (SMILES): CCc1cc2c(O)ncnc2s1
InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 180.23, ALogP 1.96, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-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 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C1=C(c2ccccc2)CCNC1
InChIKey: OMPXTQYWYRWWPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 159.23, ALogP 2.06, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: LKZOWZZOQPWIFO-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using ATP as substrate incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.38, ALogP 4.23, HBA 5, HBD 2, PSA 97.33, QED 0.55