lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DJASZHFLBWUJAJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UGZOJBSDACNWAB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIKey: PCZOHLXUXFIOCF-YIHZSZSYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.55, ALogP 4.2, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc1
InChIKey: MEEJAHCUJQZESD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Dihydrofolate reductase from rat liver
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: IFIQXNYLZYPKJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 331.4, ALogP 2.6, HBA 7, HBD 3, PSA 112.07, QED 0.67
Compound (SMILES): Fc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: WTIHQLOVALBPDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 270.31, ALogP 2.04, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: SHNBLWMBWXIKMR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human NAMPT
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.4, ALogP 4.37, HBA 6, HBD 2, PSA 91.24, QED 0.35
Compound (SMILES): CN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)C(=N)N
InChIKey: OGXPLQPIIFXSCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 398.85, ALogP -1.6, HBA 6, HBD 5, PSA 202.53, QED 0.29
Compound (SMILES): CN(CC(=O)NNc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: PDYBROWIKLFHOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 300.34, ALogP -1.4, HBA 5, HBD 5, PSA 154.4, QED 0.26
Compound (SMILES): CN(CC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=N)N
InChIKey: SVOBVHOTNXSTLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.42, ALogP -0.37, HBA 7, HBD 5, PSA 180.18, QED 0.33
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(N(C)C)cc3)nn12
InChIKey: KYKFWXJBEABAMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to human Adenosine A2a receptor expressed in HEK293 cells at 10000 nM
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.42, ALogP 3.08, HBA 6, HBD 1, PSA 75, QED 0.61
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: UTKXBWYLJAZDMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 320.76, ALogP -1, HBA 5, HBD 4, PSA 144.38, QED 0.55
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: JSVCNDDQYUWICG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO cells; Range 335-509
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: MQQDQTRQZFWLNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO cells; Range 256-620
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N
InChIKey: UGKZABQBFUBOFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 293.33, ALogP -2.05, HBA 7, HBD 4, PSA 168.15, QED 0.28
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: PXWCLJRIMWHVSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 304.3, ALogP -1.51, HBA 5, HBD 4, PSA 144.38, QED 0.52
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCCC)cc3)nn12
InChIKey: ODRIUSPRMZPRHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]CGS-21680 binding to human Adenosine A2a receptor expressed in HEK293 cells at 10000 nM
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.43, ALogP 3.8, HBA 6, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1
InChIKey: BCWROVBBUOSFGD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed on HEK293 cells using [125I]I-AB-MECA
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.42, ALogP 3.1, HBA 7, HBD 2, PSA 124.4, QED 0.67
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1cccc(O)c1
InChIKey: YZZLLEXNNOPPIX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor expressed on HEK293 cells using [125I]I-AB-MECA
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: ILJKBQJSUDBVBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): NCC(=O)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: LQFFPNBPFAGMFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 314.37, ALogP -1.93, HBA 5, HBD 4, PSA 144.38, QED 0.46
Compound (SMILES): NCC(=O)NCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SAHGEZSCUXWMSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 300.34, ALogP -1.97, HBA 5, HBD 4, PSA 144.38, QED 0.48
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LKLAHBJKYSFGJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): NCC(=O)NCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: GNBSAHWWSPQFBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 286.31, ALogP -1.65, HBA 5, HBD 4, PSA 144.38, QED 0.51
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IWTGCCHOUSDKHV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 476.32, ALogP 3.14, HBA 4, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: VOESHNWTIDIZCL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 274.3, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: HBZIAYRTJNOIOI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 188.21, ALogP -0.06, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): Cc1c(Sc2ccc(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: KNRRSDWRVYSYQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 340.24, ALogP 3.89, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: RKFQENIRKKUKNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against Dihydrofolate reductase from Mycobacterium avium (Mycobacterium avium)
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SNYKGOMEURTYMK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.35, ALogP 2.47, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: WOQBLVJNTIATHT-FTJBHMTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 589.55, ALogP 3.91, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1O
InChIKey: RYVMITALXNUJBX-LZYBPNLTSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  9670 nM (pChEMBL 5.014999866485596)
Descriptors: MW 394.37, ALogP 0.43, HBA 8, HBD 4, PSA 171.23, QED 0.3
Compound (SMILES): COc1cccc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccccc2OC)c1
InChIKey: JHIDYRALRAUPRT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1D-adrenoceptors on isolated thoracic aorta from rat
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 590.94, ALogP 6.26, HBA 8, HBD 4, PSA 66.58, QED 0.07
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NC(=O)CN)cc1
InChIKey: YQQXRCPCCNGDMQ-YBEGLDIGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.47, ALogP -1.68, HBA 9, HBD 3, PSA 179.6, QED 0.53
Compound (SMILES): NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: ZRXRKAYJXHMMIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.35, ALogP -2.41, HBA 8, HBD 4, PSA 170.16, QED 0.42
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PLJLKQNJJBIHJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.47, ALogP 0.29, HBA 6, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOICVMMVGWPRCC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
InChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In vitro inhibitory concentration against human casein kinase 2 (CK2) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.3, ALogP 1.21, HBA 5, HBD 4, PSA 116.39, QED 0.63
Compound (SMILES): CN1CCc2ccc3ncc4cccc5c4c3c2[C@H]1C5
InChIKey: INDNLBUVGBVRHI-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards cloned human Dopamine receptor D2A using [3H]- Raclopride as radioligand.
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 260.34, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CPMVWEHWZXUYFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.44, ALogP 0.03, HBA 6, HBD 4, PSA 161.45, QED 0.55
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: MIWUDGNQEWPLJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.44, ALogP -1.12, HBA 9, HBD 4, PSA 187.23, QED 0.48
Compound (SMILES): CNCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XVDJASFHUIQILX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 251.29, ALogP -1.66, HBA 7, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: WAALFAWEMKEKRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 244.27, ALogP -1.06, HBA 5, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: VVNNPWSXVSMGQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.38, ALogP -0.57, HBA 8, HBD 3, PSA 131.61, QED 0.65
Compound (SMILES): NCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: VNCIQHZMLYJFBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.79, ALogP -1.47, HBA 6, HBD 4, PSA 175.44, QED 0.52
Compound (SMILES): CN(CCC(=O)c1ccccc1)CCC(=O)c1ccccc1
InChIKey: FCEMMQWGASQRTL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CNCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: QJRULOWVWPKJHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.81, ALogP -1.21, HBA 6, HBD 4, PSA 161.45, QED 0.52
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: SMBIYADAVUJYIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.18, ALogP 0.1, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MWCGRKXOOPYWIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 322.18, ALogP 0.25, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): NCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: XGWOUJYLRFBCTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 237.27, ALogP -1.92, HBA 7, HBD 3, PSA 141.06, QED 0.52
Compound (SMILES): CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-XIGZGLEXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@]1(/C=C/c2nnco2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: WXCAVYPVBXYTTO-UCMHIHBJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.29, ALogP -0.72, HBA 7, HBD 1, PSA 130.67, QED 0.72
Compound (SMILES): C[C@]1(/C=C\Cl)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: TYKKTLGDDYOUFS-KCDLJULFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.7, ALogP -0.06, HBA 4, HBD 1, PSA 91.75, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CC(=O)NCC#N)c3)cc2)CC1
InChIKey: FLKKEIPZPPWUDF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 2.29, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: RZLVGUBUPQIBGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.32, ALogP -1.94, HBA 6, HBD 4, PSA 138.59, QED 0.48
Compound (SMILES): NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: TVKNJIBIOICJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 257.31, ALogP -1.05, HBA 4, HBD 3, PSA 115.28, QED 0.62
Compound (SMILES): NCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: CYJOHVGVSWHAAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 243.29, ALogP -1.09, HBA 4, HBD 3, PSA 115.28, QED 0.62
Compound (SMILES): O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: IWOPGTFNUXEULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 353.89, ALogP 4.79, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: MXGCFDVNRRWXED-ORTLZNSKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: P05193
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): C[C@]1(C=CCO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIKey: UMPQSUPTTBQZIB-QVUDESDKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Pseudomonas aeruginosa 18SH, class C of Beta-lactamase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 275.28, ALogP -1.27, HBA 5, HBD 2, PSA 111.98, QED 0.49
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JYGFUXUBGZBBAC-BJTZKDDDSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Escherichia coli AmpC, class C of Beta-lactamase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: XGNGSTHEDUQCOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.35, ALogP -1.9, HBA 6, HBD 4, PSA 138.59, QED 0.46
Compound (SMILES): Oc1cccc2ccccc12
InChIKey: KJCVRFUGPWSIIH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human recombinant MK2 expressed in Escherichia coli BL21(DE3) after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 2.55, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): NCC(=O)NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UFGFJKICQJTKHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.4, ALogP -1.12, HBA 8, HBD 5, PSA 182.19, QED 0.4
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2Cl)c(CN2CCCCC2)c2ccccc21
InChIKey: CBTXBKZASCULII-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.35, ALogP 6.05, HBA 3, HBD 0, PSA 17.4, QED 0.52
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC2CCNCC2)c2ccccc12
InChIKey: LALYZNGWBRRKHG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 577.21, ALogP 6.4, HBA 6, HBD 1, PSA 49.74, QED 0.28
Compound (SMILES): NCC(=O)NCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: FKIFGIZHFPIJND-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.33, ALogP -2.15, HBA 6, HBD 5, PSA 156.41, QED 0.38
Compound (SMILES): CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCO
InChIKey: HCQOANBAXGVZTC-BVFZWAKASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.54, ALogP 3.18, HBA 4, HBD 4, PSA 89.79, QED 0.24
Compound (SMILES): CCCCCC(O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: XZQKRCUYLKDPEK-USWFWKISSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: VXWFKWYIVABMRT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.04, ALogP 5.86, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)C(C)(C)C)cc1
InChIKey: IPCPSNUGFLGJAU-YCRPNKLZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit the mammalian Acetylcholinesterase by 50% was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 4.01, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: IFTUCNITHWUROU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccccc1
InChIKey: MUJWBVGOOQHTTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 332.39, ALogP 3.09, HBA 6, HBD 2, PSA 115.17, QED 0.71
Compound (SMILES): NCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: IVDRQODMKDJZCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.23, ALogP -0.81, HBA 6, HBD 4, PSA 175.44, QED 0.53
Compound (SMILES): NCC(=O)NCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: DJZWACVLMZUPTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.4, ALogP -3.29, HBA 9, HBD 5, PSA 199.26, QED 0.29
Compound (SMILES): NCC(=O)NCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: OYAOKYMFRYPRMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.32, ALogP -2.8, HBA 8, HBD 4, PSA 170.16, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1)C(=N)N
InChIKey: QEKOHCUELKHCIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.51, ALogP -0.1, HBA 6, HBD 5, PSA 188.54, QED 0.29
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(C(=O)CN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: USPYPWGLVYWPCV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.05, ALogP 5.54, HBA 5, HBD 0, PSA 37.71, QED 0.42
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CCN2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: PHVWIWDLCSPLSG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.07, ALogP 5.9, HBA 4, HBD 0, PSA 20.64, QED 0.43
Compound (SMILES): CNCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: LZBBFKAHFSOTKQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 258.3, ALogP -1, HBA 5, HBD 4, PSA 113.32, QED 0.51
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KXKAUMUQOICGOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): NCC(=O)NNc1ccc(S(N)(=O)=O)cc1
InChIKey: ATOIZLGOZVMFQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 244.28, ALogP -1.26, HBA 5, HBD 4, PSA 127.31, QED 0.49
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)CN
InChIKey: IQXRPQJFASFEKZ-IZZDOVSWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 308.35, ALogP -3.37, HBA 8, HBD 3, PSA 162.53, QED 0.53
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: HWIVJEDAPLKYBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.5, ALogP -2, HBA 10, HBD 5, PSA 216.33, QED 0.3
Compound (SMILES): CN(CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)C(=N)N
InChIKey: RCMWOTCXCCDSQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.41, ALogP -0.29, HBA 6, HBD 4, PSA 155.26, QED 0.44
Compound (SMILES): CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F
InChIKey: UIFFGJRELUIVDZ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 433.53, ALogP 4.04, HBA 4, HBD 5, PSA 117.02, QED 0.21
Compound (SMILES): CC(C)/N=C1\C=C(O)C(c2ccccc2)=C(CC(=O)NCc2ccc(C(=N)N)cc2)C1=O
InChIKey: HQIAPQIELKADEN-ZTKZIYFRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.51, ALogP 3.3, HBA 5, HBD 4, PSA 128.63, QED 0.31
Compound (SMILES): CN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: FFVCTUJVWQOUBJ-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 267.42, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YVHLXJWWXOTYST-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibitory activity against thrombin was determined
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.55, ALogP 4.33, HBA 4, HBD 4, PSA 100.23, QED 0.3
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MUSFCRGEWKAWEE-FSSWDIPSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding to alpha-7 nAChR in rat brain membrane
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 323.48, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: MDSVGJAUFNXYRR-WTGUMLROSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.54, ALogP 1.44, HBA 4, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: YGUVOOUQYJTATD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.56, ALogP 3.87, HBA 4, HBD 1, PSA 59.37, QED 0.71
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C1CCCCC1)C1CCCCC1
InChIKey: CVJJKAXDDGZLEP-LITSAYRRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 583.82, ALogP 5.56, HBA 6, HBD 3, PSA 126.65, QED 0.37
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CCO)CC3)cc2)c1
InChIKey: WNBYROIOFHRCHS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.58, ALogP 3.24, HBA 5, HBD 2, PSA 79.6, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIKey: VQYXNZIEKJIVRK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.64, ALogP 5.04, HBA 4, HBD 1, PSA 59.37, QED 0.61
Compound (SMILES): CC(=O)CN1CCN(c2ccc(-c3cccc(C(CC(C)C)C(=O)NCC#N)c3)cc2)CC1
InChIKey: VERRQZHHHXASLV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 2364 nM (pChEMBL 5.630000114440918)
Descriptors: MW 446.6, ALogP 3.83, HBA 5, HBD 1, PSA 76.44, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1)C(=N)N
InChIKey: SBFWAKKPTKSXHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.51, ALogP -0.1, HBA 6, HBD 5, PSA 188.54, QED 0.29
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)/N=c2\sc(S(N)(=O)=O)nn2C)cc1)C(=N)N
InChIKey: RLZHDVSWTRNLIA-UNOMPAQXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.54, ALogP -1.82, HBA 9, HBD 4, PSA 206.69, QED 0.28
Compound (SMILES): CN(CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)C(=N)N
InChIKey: DCHWBJNKHKXUAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 364.41, ALogP -2.54, HBA 8, HBD 5, PSA 197.25, QED 0.2
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1ccc(CCO)cc1)C(=N)N
InChIKey: YACUPCZEGXPESB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.37, ALogP -1.15, HBA 5, HBD 4, PSA 136.58, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(-n3cnnn3)cc2)c1
InChIKey: IKNQSUNXNUHSTL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.1, HBA 6, HBD 1, PSA 96.49, QED 0.64
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C(N)=O)cc2)c1
InChIKey: UPARRLOVIJKCQH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 349.43, ALogP 3.22, HBA 3, HBD 2, PSA 95.98, QED 0.75
Compound (SMILES): N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: RDSVRCGNSLPORJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory constant against trypsin using human purified enzymes
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.5, ALogP 1.51, HBA 8, HBD 4, PSA 182.73, QED 0.25
Compound (SMILES): CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: XZQKRCUYLKDPEK-HDKKLVKUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of Fatty-acid amide hydrolase (FAAH) activity in human lymphoma U937 cell using [3H]AEA as substrate in the 0-25 uM conc
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(C1CCCCC1)C1CCCCC1
InChIKey: GBZBLLVKJIQDQX-LADGPHEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 561.79, ALogP 5, HBA 7, HBD 3, PSA 126.65, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC
InChIKey: CFOLDWHTVLAWTI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.45, ALogP 3.1, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): C=CCSSSCC=C
InChIKey: UBAXRAHSPKWNCX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.35, ALogP 3.39, HBA 3, HBD 0, PSA 0, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c(Br)sc3nc(N)nc(N)c23)c1
InChIKey: MWGRAFGHTLYYMR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate Reductase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.32, ALogP 3.27, HBA 8, HBD 2, PSA 99.52, QED 0.65
Compound (SMILES): CN(CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)C(=N)N
InChIKey: FCHMBSURKDQMKR-IZZDOVSWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 307.36, ALogP -2.62, HBA 7, HBD 3, PSA 160.52, QED 0.41
Compound (SMILES): COc1cc(NCc2c(Br)sc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: VMSSMKPLAXEQHX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate Reductase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 440.32, ALogP 3.26, HBA 9, HBD 3, PSA 117.54, QED 0.53
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1ccc(CO)cc1)C(=N)N
InChIKey: MFLJDJBCMFYURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.34, ALogP -1.19, HBA 5, HBD 4, PSA 136.58, QED 0.4
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1)C(=N)N
InChIKey: ABEINLXYVVBZFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.44, ALogP -0.7, HBA 8, HBD 4, PSA 158.7, QED 0.36
Compound (SMILES): CN(CC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1)C(=N)N
InChIKey: JSBXKENODQYJRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bovine lung microsomes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.39, ALogP -0.37, HBA 7, HBD 4, PSA 149.47, QED 0.44
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccccc2)c1
InChIKey: BNUJXKLKLWZLCQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(-n4cccc4)c(Cl)c3)c(Br)sc2n1
InChIKey: BNDQSOWRPYRPJM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate Reductase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 484.21, ALogP 5.33, HBA 7, HBD 3, PSA 94.78, QED 0.36
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1ccc(-c2ccccc2)cc1
InChIKey: ACUIHGJHWPHNRR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: In vitro inhibitory activity against human cathepsin S, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3343 nM (pChEMBL 5.480000019073486)
Descriptors: MW 306.41, ALogP 4.12, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: GYFGNZUSQUDKII-HUYHNIRLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1561.86
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JKJKHYOUTNOITO-KEJHGIAHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory activity against human melanocortin receptor human Melanocortin 5 receptor was determined
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1590.86
Compound (SMILES): COc1ccc(OC)c(NCc2c(Br)sc3nc(N)nc(N)c23)c1
InChIKey: IUODCQSHQYCGJI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate Reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.3, ALogP 3.25, HBA 8, HBD 3, PSA 108.31, QED 0.59