lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)n2-c2ccc(F)cc2)cc1
InChIKey: IVKBVCOEPQLLGY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.37, ALogP 4.71, HBA 3, HBD 0, PSA 39.07, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: MSGXHTVUTKOMNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 315.37, ALogP 3.69, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2ccccc2OCc2ccccc2)cc1OC1CCCC1
InChIKey: PSHCHUIVTMBGMR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.62, ALogP 5.01, HBA 7, HBD 2, PSA 111.16, QED 0.27
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCC2)c1=O
InChIKey: IYFIVUYOONNQRY-DPAYKPLSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 536.63, ALogP 2.63, HBA 7, HBD 3, PSA 149.59, QED 0.26
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCC(CNC(=O)c5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
InChIKey: QGIQDOYBACRUDW-MEKGRNQZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human mast cells
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 716.88, ALogP 4.2, HBA 8, HBD 6, PSA 217.02, QED 0.15
Compound (SMILES): CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCCC1
InChIKey: QOWNCIVDLGZPNQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 461.61, ALogP 5.54, HBA 5, HBD 2, PSA 71.42, QED 0.41
Compound (SMILES): CCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2)cccc1N(C)C
InChIKey: VYWKZXUTPFZFLB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.55, ALogP 4.62, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): CCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIKey: NMLREFBZXBPANR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 462.64, ALogP 5.74, HBA 5, HBD 3, PSA 74.22, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)c2cccc(Oc3ccccc3)c2)cc1OC1CCCC1
InChIKey: LZZFXVQBLDVWTK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.6, ALogP 5.22, HBA 7, HBD 2, PSA 111.16, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2cc(OC)cc(OC)c2)cc(OC)c1
InChIKey: PVCLRSRSMZBWMF-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SWQYBCRXNWDNGY-RHIIWVEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 865.03, ALogP 4.12, HBA 8, HBD 7, PSA 218.05, QED 0.08
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2nc3ccccc3n2)cccc1N(C)C
InChIKey: VLKPZPIMEYVDQR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.55, ALogP 4.28, HBA 6, HBD 2, PSA 84.31, QED 0.45
Compound (SMILES): CCCCCNC(=O)Nc1c(SCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIKey: QNPISZGNCXWJBI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 479.69, ALogP 6.42, HBA 5, HBD 2, PSA 62.19, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccc(OCc3ccccc3)cc2)CC(=O)NO)cc1OC1CCCC1
InChIKey: XHVNEGKHXFCMFM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.68, ALogP 5.27, HBA 7, HBD 2, PSA 111.16, QED 0.22
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: FZEBPJBRDFXKIH-HNNXBMFYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 281.31, ALogP 2.34, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(C)=O)cc2)cc1
InChIKey: VJZKDNLUHNLJEZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.41, ALogP 4.37, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): CN(C)c1cccc(OCCCn2cnc(-c3ccccc3)c2)c1NC(=O)NC1CCCC1
InChIKey: MSLBOGVJFFFZOS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.58, ALogP 5.15, HBA 5, HBD 2, PSA 71.42, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCC2CO2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: BXIBEUHPVPLYRJ-WCSIJFPASA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 461.47, ALogP 3.35, HBA 6, HBD 2, PSA 123.1, QED 0.27
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIKey: TVPFKRZTBLHFFW-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.44, ALogP 3.13, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1
InChIKey: SDZCXBKHEBVJTI-PKNBQFBNSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.43, ALogP 3.2, HBA 4, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): C[S+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.[I-]
InChIKey: IXHRTJMBNXRECT-UHFFFAOYSA-M
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for inhibitory activity against the binding of [3H]spiperone to Dopamine receptor D2 in rat striatal membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.93, ALogP 5.21, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2O)cc(OC)c1
InChIKey: IBVZKTRMHHMIIS-SNAWJCMRSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-NSOVKSMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCNCCc2ccccc2)cccc1N(C)C
InChIKey: OCJBFQGTZBBHON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.61, ALogP 4.67, HBA 4, HBD 3, PSA 65.63, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@@H](NCc3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-IZLXSDGUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): CC(=O)c1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RYVHHALBIZKVNF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.44, ALogP 4.06, HBA 4, HBD 0, PSA 56.14, QED 0.66
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCC2CO2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: LJJXKHAFQAPAPF-CGAIIQECSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 475.5, ALogP 3.74, HBA 6, HBD 2, PSA 123.1, QED 0.25
Compound (SMILES): Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
InChIKey: HKZWTBJHJWWSPV-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.44, ALogP 3.43, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC1CCCC1
InChIKey: SNKXLTDCGDAPHC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.64, ALogP 3.81, HBA 7, HBD 2, PSA 122.24, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)C)cc1OC1CCCC1
InChIKey: PYGGWLWYZUEZDS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 3.1, HBA 6, HBD 2, PSA 101.93, QED 0.49
Compound (SMILES): CCCC(CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: CPQOAVVNIOSBCP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.39, ALogP 1.54, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: SQZCKWVARMTPGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibitory concentration against human dihydrofolate reductase(DHFR)
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 559.54, ALogP 0.9, HBA 11, HBD 7, PSA 248.43, QED 0.14
Compound (SMILES): Cc1cccc(CNC(=O)C[C@H]2S[C@H](c3ccc(Cl)cc3Cl)N(CC(=O)NCCCN3CCOCC3)C2=O)c1
InChIKey: JJUHEESMLAZPRR-UFHPHHKVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 593.58, ALogP 3.79, HBA 6, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIKey: WQZUOBIIPDZRJP-VSGBNLITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 463.63, ALogP 5.86, HBA 3, HBD 1, PSA 45.23, QED 0.39
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: GLQPSHHXUBPHPL-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.62, ALogP 6.83, HBA 4, HBD 1, PSA 62.3, QED 0.23
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: JULPDIIDMNHGEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.43, ALogP 4.16, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O
InChIKey: JUPCOYVTXNJINS-YLZCUGDYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 1.47, HBA 8, HBD 3, PSA 158.82, QED 0.3
Compound (SMILES): O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1cc(O)nc2ccccc12
InChIKey: XUVYYIIVCVDGFW-XZOQPEGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.55, ALogP 6.62, HBA 4, HBD 2, PSA 82.53, QED 0.25
Compound (SMILES): CCCCCNC(=O)Nc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1N(C)C
InChIKey: LRVUGZAEMOZNTD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC(=O)NO)CC(C)C)cc1OC
InChIKey: CKVQEICURFVZKI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against recombinant matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 1.79, HBA 6, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: JSRIBAJLWYYEGN-AKGWNBJDSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 643.64, ALogP 5.02, HBA 6, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: YXJJZPJPVUUINS-PDDLMNHVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 615.58, ALogP 4.24, HBA 6, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CN1CCC(NC(=O)CN2C(=O)[C@@H](CC(=O)NCc3cccc4ccccc34)S[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: NQVXCCOCRANZCK-PDDLMNHVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 599.58, ALogP 5.01, HBA 5, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CCOc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C
InChIKey: OYGXRMUXXLTYPE-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 583.69, ALogP 4.32, HBA 7, HBD 2, PSA 114.79, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(OC)n4C)c2C)cc1
InChIKey: SQIANEOMJSGANJ-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 569.66, ALogP 3.93, HBA 7, HBD 2, PSA 114.79, QED 0.28
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4C)c2Cl)cc1
InChIKey: ICUSFEPUBLCDSF-XNTDXEJSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 610.5, ALogP 4.62, HBA 7, HBD 2, PSA 114.79, QED 0.25
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(Cc2cccc(CN3CCOCC3)c2)C1=O)NCc1cccc2ccccc12
InChIKey: XCAFQIIDKLSYCU-QIKUIUABSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 634.63, ALogP 6.83, HBA 5, HBD 1, PSA 61.88, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(N(C)C)n4C)c2C)cc1
InChIKey: MKFKIDJMFXAQFH-NBVRZTHBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 582.71, ALogP 3.99, HBA 7, HBD 2, PSA 108.8, QED 0.27
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(NC)n4C)c2C)cc1
InChIKey: LJIWXRWHECFROH-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 568.68, ALogP 3.96, HBA 7, HBD 3, PSA 117.59, QED 0.25
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)[C@@H](CC(=O)NCc3cccc4ccccc34)S[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIKey: RGODZXDNVOSDRU-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 585.56, ALogP 4.57, HBA 5, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2cncc(/C(=C\CCCCC(=O)O)c3ccccc3)c2)O[C@@H]1c1ccccc1O
InChIKey: YGRDJJXLCYCRKJ-ODDWVTRNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against human microsomal thromboxane synthase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.67, ALogP 7.08, HBA 6, HBD 3, PSA 126.18, QED 0.14
Compound (SMILES): CCCCn1c(C)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: OUUDUJHEKZLJJC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.42, ALogP 3.67, HBA 3, HBD 0, PSA 39.07, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C(C)C
InChIKey: ZPVZFEZZZNFBNK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.39, ALogP 3.45, HBA 3, HBD 0, PSA 39.07, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1
InChIKey: ODRFJVIOUFCXSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 317.45, ALogP 4.37, HBA 3, HBD 0, PSA 39.07, QED 0.84
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccccc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: ZVSMSAABHWXDNE-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 595.17, ALogP 3.98, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C(F)(F)F)cc1
InChIKey: WFGUZIQCDFNMEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.4, ALogP 4.88, HBA 3, HBD 0, PSA 39.07, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: VKXXAEDUKIIITF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 311.41, ALogP 3.86, HBA 3, HBD 0, PSA 39.07, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)[C@H](Cc2ccccc2)C1
InChIKey: YNHDEHNAJAUKAK-BJKOFHAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 482.41, ALogP 6.03, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1CCN(C(=O)c2cc(Cl)cc(Cl)c2)[C@H](Cc2ccccc2)C1
InChIKey: WPBLEVHDCVXLCU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.42, ALogP 5.57, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCCNC(=O)Nc1ccc(OCCCn2cnc(-c3ccccc3)c2C)cc1N(C)C
InChIKey: YHSPVQDSCXFQQU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 463.63, ALogP 5.71, HBA 5, HBD 2, PSA 71.42, QED 0.34
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(OCCC2CO2)cc1)NC(=O)c1ccccc1
InChIKey: NVUCCFHNMQVOLL-ANYOKISRSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha-chymotrypsin
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 383.44, ALogP 2.76, HBA 5, HBD 1, PSA 77.16, QED 0.5
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIKey: LPUDGHQMOAHMMF-JBACZVJFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 584.69, ALogP 0.32, HBA 8, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): CN(C)CCCN(C)C(=O)CN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)S[C@@H]1c1ccc(Cl)cc1Cl
InChIKey: YLVLHHKAAKMTGN-PDDLMNHVSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 601.6, ALogP 5.21, HBA 5, HBD 1, PSA 72.96, QED 0.33
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: IICWMVJMJVXCLY-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIKey: IWZVXVSSPAXLLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 2.39, HBA 2, HBD 1, PSA 49.93, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1
InChIKey: KCHIOGFOPPOUJC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 369.47, ALogP 3.65, HBA 6, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): O=C(c1ccccc1Cl)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: BFTNGPWIAXYGDV-BJKOFHAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 470.02, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.38
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(CCF)cc(OC)c1OC
InChIKey: ARAWZUUSXRTRLM-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 338.42, ALogP 2.43, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(CCCF)cc(OC)c1OC
InChIKey: CUVDIPGTXCBTQZ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 368.45, ALogP 2.53, HBA 5, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-IFMALSPDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (unknown origin) in HEK293 cells cotransfected with eGFP by flow cytometry based mCherry reporter gene analysis
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIKey: WLUIQUZGNPAKRL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CCC(=O)N2CCNCC2)C1=O)NCc1cccc2ccccc12
InChIKey: KZLZDUDTNDAOLI-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 585.56, ALogP 4.62, HBA 5, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: CRDCKDWZBHLFAS-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 352.45, ALogP 2.82, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C2CCCO2)c1=O
InChIKey: WNCWKHYHMDXWHX-DKMKOVTGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 538.6, ALogP 1.62, HBA 8, HBD 3, PSA 158.82, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)c1cccc2ccccc12
InChIKey: RQBRFHPFNHJPAG-NTYRGRDKSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 643.64, ALogP 5.2, HBA 6, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): C[C@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)c1cccc2ccccc12
InChIKey: RQBRFHPFNHJPAG-ORPCDBMOSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 643.64, ALogP 5.2, HBA 6, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): C[C@@H]1CCC[C@](c2ccccc2)(N2CCCCC2)C1
InChIKey: VSKMDQWCLVIXCA-AEFFLSMTSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine receptor was determined by the displacement of [3H]TCP of whole rat brain minus cerebellum.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@@](c2ccccc2)(N2CCCCC2)C1
InChIKey: VSKMDQWCLVIXCA-FUHWJXTLSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine receptor was determined by the displacement of [3H]TCP of whole rat brain minus cerebellum.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C[C@H]1CCC[C@](c2ccccc2)(N2CCCCC2)C1
InChIKey: VSKMDQWCLVIXCA-WMZOPIPTSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Binding affinity against phencyclidine receptor was determined by the displacement of [3H]TCP of whole rat brain minus cerebellum.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 257.42, ALogP 4.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2O1
InChIKey: DASDCIRXSWKVTA-RBBKRZOGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor
Measurement: Kd = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 419.52, ALogP 4.66, HBA 5, HBD 1, PSA 48.95, QED 0.51
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(CCF)cc(OC)c1OC
InChIKey: NCDPKFAUDDDXBP-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 354.42, ALogP 2.14, HBA 5, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: NKOIXVRNECOYPP-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.6, ALogP 5.17, HBA 3, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): O=C(c1ccccc1)N1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIKey: YFLRTMKXRQUBGR-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 435.57, ALogP 5.24, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cccc(OC)c1OC
InChIKey: RCZDXFJAMRSBKF-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.38, ALogP 1.92, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: BJGAWQMDTQOSCU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.55, ALogP 5.07, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC1CCCC1
InChIKey: YXSFWZAMZUKSOK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.62, ALogP 4.2, HBA 8, HBD 2, PSA 120.39, QED 0.24
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccccc1
InChIKey: UVEKKXRFQCNLQE-ZEQRLZLVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonistic affinity tested against isolated Rat Prostate Alpha-1A adrenergic receptor
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 421.49, ALogP 4.25, HBA 6, HBD 1, PSA 58.18, QED 0.52
Compound (SMILES): COc1cc2c(cc1S)O[C@@H](C[C@H](c1ccc3c(c1)OCO3)C(C)O)C2
InChIKey: PDDJIPBOFGXVEP-JBAPVGOWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease-3 (Stromelysin) at 10 uM
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 374.46, ALogP 3.57, HBA 6, HBD 2, PSA 57.15, QED 0.78
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)c5ccc(C(=N)N)cc5)CC4)cc3)CC2)cc1
InChIKey: WKPLTJYUKCBVTC-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 710.84, ALogP 3.81, HBA 8, HBD 6, PSA 217.02, QED 0.12
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1)OCc1ccccc1
InChIKey: OHVUVBRAXNHMOZ-XZWHSSHBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of phosphoramidon-sensitive membrane bound zinc metalloprotease Endothelin-converting enzyme from partially purified guinea pig lungs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 631.67, ALogP 5.61, HBA 5, HBD 5, PSA 157.82, QED 0.12
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1Cc1ccc(F)cc1
InChIKey: OQSOEGDYIZRZKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.42, ALogP 4.05, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: PGVQUOYOIHIWBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.42, ALogP 4.25, HBA 3, HBD 0, PSA 39.07, QED 0.71
Compound (SMILES): CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: XGLIHZCJAFMECG-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 350.46, ALogP 2.58, HBA 5, HBD 2, PSA 71.03, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: GOJNWJGEIYVWOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 316.36, ALogP 2.93, HBA 3, HBD 1, PSA 65.09, QED 0.81
Compound (SMILES): C[C@H](NC(=O)C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)c1ccccc1
InChIKey: ZXXLWKKFCLKYQY-HGIQPGCESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 593.58, ALogP 4.04, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1csc2ccccc12
InChIKey: PUMTXIZTFPQRLI-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 635.64, ALogP 4.7, HBA 7, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): O=C(C[C@H]1S[C@H](c2cc(Cl)ccc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: OJXUNQWKBFHWTB-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 629.61, ALogP 4.63, HBA 6, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): O=C(C[C@H]1S[C@H](c2cc(Cl)cc(Cl)c2)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1cccc2ccccc12
InChIKey: BFIDXNCLUPAVKR-DLFZDVPBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 629.61, ALogP 4.63, HBA 6, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QLMUILQZOPYXCJ-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human kidney renin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 829.05, ALogP 3.88, HBA 8, HBD 7, PSA 218.05, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KYPYUCXTUIKBHS-LQWITFIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 827.04, ALogP 4.08, HBA 8, HBD 6, PSA 214.89, QED 0.08
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: QAECXZXKVURFMR-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(CN1C(=O)[C@@H](CC(=O)NC2CCCc3ccccc32)S[C@@H]1c1ccc(Cl)cc1Cl)NCCCN1CCOCC1
InChIKey: YVFNSPWDFLIQGC-GFFRDVJZSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 619.62, ALogP 4.36, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): O=C(C[C@H]1S[C@H](c2ccc(Cl)cc2Cl)N(CC(=O)NCCCN2CCOCC2)C1=O)NCc1ccc2[nH]ccc2c1
InChIKey: KCQKMOZSJBWYQI-VAVYLYDRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 618.59, ALogP 3.96, HBA 6, HBD 3, PSA 106.77, QED 0.28
Compound (SMILES): O=C(CN1C(=O)[C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)S[C@@H]1c1ccc(Cl)cc1Cl)NCCCN1CCOCC1
InChIKey: SNNJMVVLDDWSAV-LHXZUMEBSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of [125I]MDC binding to recombinant human C-C chemokine receptor type 4 (CCR4) expressed in murine pre-B cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 655.65, ALogP 5.07, HBA 6, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LFCLHNJIEBPDPJ-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for inhibitory activity against human kidney renin
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 863.02, ALogP 4.33, HBA 8, HBD 6, PSA 214.89, QED 0.08
Compound (SMILES): N=C(N)c1ccc(CC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1
InChIKey: VUINSGHDSKJJIY-RNPORBBMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human mast cells
Measurement: Ki = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 682.87, ALogP 2.74, HBA 8, HBD 4, PSA 173.63, QED 0.24
Compound (SMILES): N=C(N)c1ccc(NC(=O)CC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1
InChIKey: MAEITLFHBBOJEY-QRRGNZNSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin in human mast cells
Measurement: Ki = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 696.89, ALogP 4.09, HBA 8, HBD 5, PSA 182.42, QED 0.19
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(SC)n4C)c2C)cc1
InChIKey: MMPHSTMNPUNBCB-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 585.73, ALogP 4.64, HBA 7, HBD 2, PSA 105.56, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c3nc(C(C)=O)n4C)c2C)cc1
InChIKey: LOGVWGMPZRXUJM-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.67, ALogP 4.12, HBA 7, HBD 2, PSA 122.63, QED 0.21
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: XKAYAFBLGLCWSY-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of fluorescent tracer from NanoLuc-tagged CRBN (unknown origin) by NanoBRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: OXCBKSZUXJXAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.53, HBA 3, HBD 0, PSA 42.31, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(-n2cccc2-c2ccc(F)cc2)cc1
InChIKey: IJTOZRCITTULPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.19, HBA 3, HBD 1, PSA 51.1, QED 0.8