lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCc1c[nH]c2cccc(O)c12
InChIKey: FKIRTWDHOWAQGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptamine 2C receptor binding site by using [3H]-MES as a radioligand.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCS1
InChIKey: JECXXFXYJAQVAH-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 432.7, ALogP 7.61, HBA 4, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: JNFDCDGQVIEXPD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 at 10 uM
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 550.48, ALogP 3.6, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Brc1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: BVLPCBPJCFRUBA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 295.18, ALogP 3.32, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): c1ccc(COCCCc2c[nH]cn2)cc1
InChIKey: WNWALBVQAAIULR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 216.28, ALogP 2.56, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CCCCCCC(=O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: QJSPAMOJYVCLHT-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.51, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-HONMWMINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory potency against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2O)cc1
InChIKey: SHAHPWSYJFYMRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against cyclooxygenase-2 in human whole blood assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[I-]
InChIKey: JWXOJSQIAOTKFF-RRABGKBLSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Gallus gallus
UniProt: Q90YJ9
Assay: Compound was tested in vitro for inhibitory activity against chick optic lobe choline acetyltransferase (ChAT)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+](=O)[O-]
InChIKey: AKHBBXPUWYDYHT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 302.29, ALogP 1.1, HBA 7, HBD 3, PSA 150.06, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(Br)c2)c(N)n1
InChIKey: OXZQHMIUOCASIG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: VJSZGADWCZOKOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: QROBKDOXPSLZLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 257.3, ALogP 1.19, HBA 5, HBD 3, PSA 106.92, QED 0.77
Compound (SMILES): NCCc1coc2ccc(C(N)=O)cc12
InChIKey: JLRCCKQYIBQABB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In Vitro Binding affinity againist 5-HT2A receptor by displacing [3H]-DOB from rat cortex homogenates
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 204.23, ALogP 1.03, HBA 3, HBD 2, PSA 82.25, QED 0.78
Compound (SMILES): NCCC1COc2ccc(C(N)=O)cc21
InChIKey: YPQJBCKTOCWAQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In Vitro Binding affinity againist 5-HT2A receptor by displacing [3H]-DOB from rat cortex homogenates
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 206.24, ALogP 0.61, HBA 3, HBD 2, PSA 78.34, QED 0.76
Compound (SMILES): C#CC(C)Oc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CSVWGAZPMRHMHB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.34, ALogP 3.1, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CN(C)CCc1coc2ccc(C(N)=O)cc12
InChIKey: WMCQQCPVMMLQSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In Vitro Binding affinity againist 5-HT2A receptor by displacing [3H]-DOB from rat cortex homogenates
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 232.28, ALogP 1.64, HBA 3, HBD 1, PSA 59.47, QED 0.87
Compound (SMILES): CCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: BRHXKZALFBLRIF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.37, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1
InChIKey: KLBBHAHSBBTWTB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.55, ALogP 1.27, HBA 8, HBD 4, PSA 165.6, QED 0.24
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: FTJXZACAQRDRNT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.45, ALogP 4.74, HBA 2, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: PVDHYBJORRALSQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 406.49, ALogP 1.81, HBA 7, HBD 3, PSA 114.93, QED 0.53
Compound (SMILES): C[C@H]1NCC[C@@H]1c1c[nH]cn1
InChIKey: FLOJCNYYPGNYBP-RQJHMYQMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity against Histamine H3 receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): CCN(CC)CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: WZCXPYXIESDPBM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(Br)cc2C2CCN(C)CC2)cc1
InChIKey: ZLSOXSXSNCNKSX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 512.43, ALogP 3.21, HBA 6, HBD 2, PSA 99.18, QED 0.46
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccccc1
InChIKey: JGKFWCXVYCDKDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.17, ALogP 0.91, HBA 3, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCNCCCN(C)C)cc1
InChIKey: XDKNQAWYSUZUDU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 567.51, ALogP 2.63, HBA 7, HBD 3, PSA 111.21, QED 0.17
Compound (SMILES): NCCCCCc1c[nH]cn1
InChIKey: MZCJWLAXZRFUPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 153.23, ALogP 1.08, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): N=C(N)SCCCc1c[nH]cn1
InChIKey: QJUVWGBVEFRHCN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 184.27, ALogP 0.97, HBA 3, HBD 3, PSA 78.55, QED 0.37
Compound (SMILES): N=C(N)SCCc1c[nH]cn1
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 170.24, ALogP 0.58, HBA 3, HBD 3, PSA 78.55, QED 0.46
Compound (SMILES): O=C(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: GEFOLRNTTIQKBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.41, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIKey: OJLOPKGSLYJEMD-URPKTTJQSA-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 382.54, ALogP 3.95, HBA 5, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
InChIKey: UJVDJAPJQWZRFR-DHIUTWEWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.57, ALogP 1.84, HBA 4, HBD 6, PSA 144.9, QED 0.15
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: FCBLTJFBERTVBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.29, ALogP 2.49, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: OUABUUUEBFFLID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.4, ALogP 3.72, HBA 5, HBD 1, PSA 97.74, QED 0.33
Compound (SMILES): [N-]=[N+]=Nc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: VEQMPLINYKNVHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 233.18, ALogP 1.85, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: CMEGANPVAXDBPL-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine to tubulin in competitive binding assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.51, ALogP 3.58, HBA 6, HBD 1, PSA 73.86, QED 0.75
Compound (SMILES): CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: CVKJAXCQPFOAIN-VXGBXAGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 216.33, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCO)cc1
InChIKey: ZEZNNQDUSMNIDE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.34, ALogP 2.08, HBA 6, HBD 3, PSA 116.17, QED 0.33
Compound (SMILES): Fc1ccc2[nH]cc(CC3CCNCC3)c2c1
InChIKey: FFWFFOAMLOOINZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of 5-HT in rat brain cortex
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 232.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.82
Compound (SMILES): N=C(N)c1ccc2oc(CCc3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: YMOFSDWBUFAIRB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro evaluation for the concentration needed for inhibiting factor Xa by 50%
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.53, HBA 4, HBD 4, PSA 126.02, QED 0.33
Compound (SMILES): CNCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: LNMKFTOPZCDAED-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 496.38, ALogP 2.3, HBA 6, HBD 3, PSA 107.97, QED 0.31
Compound (SMILES): COCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: FODLAGUBVKDEIZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 497.37, ALogP 2.73, HBA 6, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): c1ccc(CCCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XYAJNJRPRCIANT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.47, ALogP 3.83, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCN(CCCCc2ccccc2)CC1
InChIKey: LFLMNGVAUQWWNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.45, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXNGJCOYCMDPQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#Cc2ccccc2)cc1
InChIKey: PTUSTBHDXAVNPJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 529.41, ALogP 4.13, HBA 5, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): OCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: ZPGZAGRMHJDYMQ-HRNDJLQDSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.36, ALogP 3.29, HBA 1, HBD 1, PSA 24.11, QED 0.73
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cc(-c3ccccc3)cc2C2CCN(C)CC2)cc1
InChIKey: WGPIMMRNIAYWBT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 activity
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 547.68, ALogP 4.51, HBA 6, HBD 2, PSA 99.18, QED 0.24
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1
InChIKey: VDIAGIXWYFPSJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.47, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1
InChIKey: XADCESSVHJOZHK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
InChIKey: WIIAEBHSDSIFOJ-ASTDGNLGSA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32738
Assay: Compound was tested in vitro for inhibitory activity against rat choline acetyltransferase (ChAT)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.39, ALogP 4.71, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JQPDCKOQOOQUSC-OOZYFLPDSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat cloned iGluR5
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 215.25, ALogP 0.41, HBA 3, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cc1ccccc1-n1c(C)nc2ccccc2c1=O
InChIKey: JEYCTXHKTXCGPB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.3, ALogP 3, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CC1
InChIKey: UVQIBKXDOZWHFU-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 by the ability to displace radiolabeled CP-55940 from purified rat forebrain synaptosomes
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 368.56, ALogP 7.01, HBA 2, HBD 1, PSA 29.46, QED 0.43
Compound (SMILES): CCNC(=O)N1CCN([C@@H]2CCc3ccc(OC)cc32)CC1
InChIKey: SIGOPOHNYSSSMV-MRXNPFEDSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Effective concentration against human MT2 (Melatonin) receptor stably expressed in NIH3T3 cells in adenylyl cyclase assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 303.41, ALogP 2.03, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: FYPMFJGVHOHGLL-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: High-Throughput Screening Assay: To identify novel inhibitors of hepsin, the Chembridge DIVERSet 10,000 compound high-diversity library was screened using an assay based on the cleavage of the chromogenic peptide. In addition, the NINDS II library of 1040 compounds (MicroSource Discovery) was screened to identify hepsin inhibitors among established drugs and known bioactive molecules. Screens were performed in a 96-well format at a final compound concentration of 2 uM. To minimize false positives, positions 1 and 12 of each row contained DMSO/buffer controls. As a measure of reproducibility, the Z' score for this assay was 0.78 (Zhang et al., 1999 J Biomol Screen 4:67).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 516.86, ALogP 9.91, HBA 4, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: PGWXQODWFRFUNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Integrase catalyzed strand transfer (ST) as measured in an in vitro assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 296.28, ALogP 2.14, HBA 4, HBD 1, PSA 88.51, QED 0.5
Compound (SMILES): COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-ZDUSSCGKSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1D adrenergic receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCCO4)c(Cl)c2)CC1
InChIKey: PZJWSJORJOUILO-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (30-150)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.97, ALogP 3.97, HBA 5, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1
InChIKey: AGRCGQSFFMCBRE-ZEQRLZLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Compound was tested for the inhibition of serine protease factor Xa enzyme.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: CGWOIDCAGBKOQL-FQEVSTJZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1D adrenergic receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.61, ALogP 2.97, HBA 9, HBD 2, PSA 132.14, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1ccccc1
InChIKey: GTBJTISRJIZWKE-HIFRSBDPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.4, ALogP 1.15, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: YMGUVTBVYOGUFZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 230.27, ALogP 1.24, HBA 5, HBD 2, PSA 87.05, QED 0.83
Compound (SMILES): Nc1ncc(Cc2ccc(Br)cc2)c(N)n1
InChIKey: MBKGSXXZDBDJQC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.14, ALogP 1.99, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): CN(C)c1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: XXIDWUQHWYJBMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 243.31, ALogP 1.3, HBA 5, HBD 2, PSA 81.06, QED 0.85
Compound (SMILES): Cc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: RWFMFIBVNGVPBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1
InChIKey: WYQRAGPLMGNLNP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki > 168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 461.57, ALogP 1.33, HBA 8, HBD 3, PSA 136.18, QED 0.44
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-DDTOSNHZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against cyclooxygenase-2 in human whole blood assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): Nc1ncc(Cc2cccc(Cl)c2)c(N)n1
InChIKey: UMCWAPSUYPKLED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCN2
InChIKey: MPCXQPXCYDDJSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against binding of [3H]spiperone to human D2 dopaminergic receptor
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 135.17, ALogP 1.36, HBA 2, HBD 2, PSA 32.26, QED 0.53
Compound (SMILES): Nc1ncc(Cc2ccccc2)c(N)n1
InChIKey: XHPZVBGIPQQTQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 90450 nM (pChEMBL 4.039999961853027)
Descriptors: MW 200.25, ALogP 1.23, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
InChIKey: MHZINYCTUDNOIC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 473.58, ALogP 1.76, HBA 7, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1
InChIKey: RUZDCFCMYATJSO-LJQANCHMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 377.4, ALogP 3.03, HBA 4, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@@H]2CCC[C@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-LEWSCRJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against cyclooxygenase-2 in human whole blood assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.31, ALogP 2.79, HBA 2, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1
InChIKey: WZRCQWQRFZITDX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Potency was measured by the displacement of [3H]-spiperone binding to human D4 dopaminergic receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 271.32, ALogP 2.23, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C
InChIKey: JXSVIVRDWWRQRT-BEELBYNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)C2[C@H]1C
InChIKey: PRAUVHZJPXOEIF-UQPQHHFRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 504.71, ALogP 4, HBA 5, HBD 5, PSA 118.22, QED 0.36
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
InChIKey: IPTHFGHOMKEWQH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 469.52, ALogP 1.26, HBA 7, HBD 4, PSA 156.37, QED 0.27
Compound (SMILES): Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
InChIKey: CTSPAMFJBXKSOY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.31, ALogP 4.49, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): c1ccc(CCCNCCc2ccccc2)cc1
InChIKey: MCXHGJLRTJKZGT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): NCCNCCNCCN
InChIKey: VILCJCGEZXAXTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 146.24, ALogP -1.92, HBA 4, HBD 4, PSA 76.1, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1
InChIKey: QEIZOZWDTCKRDF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 487.51, ALogP 1.4, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1
InChIKey: AIZLSGCCJQCUJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 245.24, ALogP 1.14, HBA 6, HBD 2, PSA 120.96, QED 0.62
Compound (SMILES): Nc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: IFYGTZGKSVPFBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 215.26, ALogP 0.81, HBA 5, HBD 3, PSA 103.84, QED 0.64
Compound (SMILES): Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1
InChIKey: KNMBSJCWXZMBIJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.73, ALogP 2.85, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C(F)(F)F)cc1
InChIKey: FNNOAAOFOLZWHK-QIJBOLTISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 641.75, ALogP 5.1, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C)cc1
InChIKey: VVUURMRJFCKWKS-DAPRWIEBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 587.78, ALogP 4.39, HBA 7, HBD 3, PSA 144.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(F)cc1
InChIKey: VNEKXZFOAMTPSF-QIJBOLTISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 591.75, ALogP 4.22, HBA 7, HBD 3, PSA 144.66, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(C)cc1
InChIKey: MJWWAAUGERVGAB-DPWVVCCPSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 601.81, ALogP 4.78, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(=O)O
InChIKey: OFDAQIKHAJYTBV-MRXNPFEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.52, ALogP -0.24, HBA 7, HBD 6, PSA 196.47, QED 0.13
Compound (SMILES): NCCc1ccccc1
InChIKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 121.18, ALogP 1.19, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cc1ccc(Cc2cnc(N)nc2N)cc1
InChIKey: ZGWAEUUYBLJLPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 214.27, ALogP 1.54, HBA 4, HBD 2, PSA 77.82, QED 0.79
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
InChIKey: VCKUSRYTPJJLNI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): c1ccc(-c2nc3c(NC4CCCC4)[nH]c4ccccc4c-3n2)cc1
InChIKey: NWRVMTIXIRNDKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CPX from adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 328.42, ALogP 5.08, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): COC(=O)c1ccc(F)cc1CS(=O)(=O)Nc1ccc(C)n(CC(=O)N[C@H](CCCN=C(N)N)C(=O)O)c1=O
InChIKey: OECPVFSZEWVKDZ-GOSISDBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 568.58, ALogP -0.35, HBA 9, HBD 5, PSA 225.27, QED 0.09
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: LDBTVAXGKYIFHO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 2646.8 nM (pChEMBL 5.579999923706055)
Descriptors: MW 260.3, ALogP 1.25, HBA 6, HBD 2, PSA 96.28, QED 0.86
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1C(F)(F)F
InChIKey: GGYXPFIQXDUACT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 298.27, ALogP 2.26, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
InChIKey: PUMGLGGVAIIWCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 306.37, ALogP 2.81, HBA 5, HBD 2, PSA 87.05, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)(C)C)Cc1ccccc1
InChIKey: SFBZPAAKHLJDKZ-CHAHKKNJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 587.78, ALogP 4.47, HBA 7, HBD 3, PSA 144.66, QED 0.2
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: XSHSZTXMXLVUME-INIZCTEOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1D adrenergic receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.54, ALogP 2.07, HBA 9, HBD 2, PSA 136.05, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1
InChIKey: ULJLXZHDPJDSAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 268.24, ALogP 2.25, HBA 4, HBD 2, PSA 77.82, QED 0.88
Compound (SMILES): Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)c(N)n1
InChIKey: MOQBRTUVUCVOLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 284.24, ALogP 2.13, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): Nc1ncc(Cc2ccc(O)c(O)c2)c(N)n1
InChIKey: CFFSXRXUCXYBFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 232.24, ALogP 0.64, HBA 6, HBD 4, PSA 118.28, QED 0.56
Compound (SMILES): Nc1ncc(Cc2cccc(F)c2)c(N)n1
InChIKey: CBOOMIGGTVQYEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1
InChIKey: VHRSWCTVFBWHKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.34, ALogP 2.28, HBA 5, HBD 4, PSA 84.16, QED 0.64
Compound (SMILES): COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1
InChIKey: BKRMCDAOAQWNTG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against IL-3 independent Ba/F3 Kit cell line with SCF (kit-ligand)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 276.34, ALogP 4.49, HBA 2, HBD 1, PSA 37.91, QED 0.56
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CN1CCOCC1)C(=O)NO)c1ccccc1
InChIKey: DYKLASPWVUKEIT-QYZOEREBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against Matrix metalloprotease-3 (MMP-3).
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 434.54, ALogP 0.71, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1
InChIKey: KFRIMCWQVDNABD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki > 168 nM (pChEMBL 6.775000095367432)
Descriptors: MW 476.54, ALogP 0.71, HBA 9, HBD 4, PSA 169.26, QED 0.26
Compound (SMILES): Nc1ncc(Cc2ccc(F)cc2)c(N)n1
InChIKey: CYWWLUGRQFFCDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 218.24, ALogP 1.37, HBA 4, HBD 2, PSA 77.82, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: MNFGRMAJNGDXMU-CONSDPRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 707.76, ALogP 2.49, HBA 6, HBD 7, PSA 217.02, QED 0.09
Compound (SMILES): C[C@@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cells co-expressing Gq protein, Galpha16 by cAMP accumulation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): C[C@H](N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-QMMMGPOBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1
InChIKey: HTGGAYLWTDOFDK-PKNBQFBNSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range(12-60)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.56, ALogP 4.57, HBA 5, HBD 0, PSA 83.76, QED 0.36
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: QTGRXIGBXXVLEH-QGZVFWFLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory constant against trypsin
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 510.55, ALogP -0.14, HBA 7, HBD 5, PSA 198.97, QED 0.15
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)c1ccccc1
InChIKey: OFCWIPGKPUJTDP-CFVMTHIKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Activity against Matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 349.43, ALogP 1.39, HBA 4, HBD 4, PSA 107.53, QED 0.42