lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XNVWNVRFENUWFF-QZQBIAJISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 661.67, ALogP 7.44, HBA 6, HBD 1, PSA 68.61, QED 0.13
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: CFWZGBNPCMHIRF-PMXGJBDTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 741.89, ALogP 2.9, HBA 9, HBD 4, PSA 188.79, QED 0.15
Compound (SMILES): C[C@H](NCCc1ccc(N(C)CC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: IKLPSWXVJZEIMF-RBZFPXEDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.88, ALogP 2.82, HBA 5, HBD 4, PSA 93.03, QED 0.52
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)c2cccs2)c(N)c1=O
InChIKey: PKBJUALJQNSPHR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 447.54, ALogP 1.24, HBA 9, HBD 3, PSA 150.17, QED 0.51
Compound (SMILES): CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: SRLROPAFMUDDRC-INIZCTEOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against human eosinophil C-C chemokine receptor type 3 using [125I]- human eotaxin as the radioligand
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.35, ALogP 2.3, HBA 4, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIKey: FOCDZTJNLGVNKR-CHBFEFAOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay; <0.2 (0.15)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 778.86, ALogP 0.59, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: INGQMIUTDCSMHJ-URKXFJJFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 824.98, ALogP 3.27, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): C[C@H](Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2)NC[C@H](O)c1cccc(Cl)c1.[Na+].[Na+]
InChIKey: FUZBPOHHSBDTJQ-CFOQQKEYSA-L
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 421.83, ALogP 2.23, HBA 6, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C[C@H](NCCc1ccc(N(CC(=O)O)CC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: WWVWOIXAQTUPFC-QKKBWIMNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.45, ALogP 1.62, HBA 6, HBD 5, PSA 130.33, QED 0.38
Compound (SMILES): C[C@H](NCCc1ccc(N(C)CC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: KASWXZAYSNHPMW-XOBRGWDASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.44, ALogP 2.17, HBA 5, HBD 4, PSA 93.03, QED 0.55
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cccc(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CVQIXVBGXWASLM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.96, ALogP 2.94, HBA 8, HBD 2, PSA 119.6, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(=O)OCC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BVABUBJIQWDRNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 537.58, ALogP 2.3, HBA 11, HBD 2, PSA 155.13, QED 0.28
Compound (SMILES): Nc1nc(N)c2cc(NCc3cccc4ccccc34)cnc2n1
InChIKey: LBPDIYOTQUYXDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)Cc2ccccc2)c(N)c1=O
InChIKey: PHRWYOPYWKQSEZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.54, ALogP 1.31, HBA 8, HBD 3, PSA 150.17, QED 0.49
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(CC1CCC1)S2(=O)=O
InChIKey: WQNVQKKVNMNOEU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.56, ALogP 0.93, HBA 8, HBD 3, PSA 139.42, QED 0.58
Compound (SMILES): C[C@H](NCCc1cc(Cl)c(NCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: KDJXRWPCYRQOAD-WLRWDXFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.3, ALogP 3.45, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OWCPKXHXQJSDKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.3, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(N5CCOCC5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XXPUGJLTVMJIJI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 550.62, ALogP 1.96, HBA 11, HBD 2, PSA 141.3, QED 0.31
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(-c2cccs2)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NAUMGBBZLWYADU-LETMKSKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 665.69, ALogP 7.66, HBA 7, HBD 1, PSA 78.26, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: HOGCLPARQOFEGN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 479.54, ALogP 2.43, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c2ccccc12
InChIKey: UJMBIPBSRXHJCA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 346.39, ALogP 2.96, HBA 7, HBD 3, PSA 111.97, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CN(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Fc1ccc(-c2c3nc(c(-c4ccc(F)cc4F)c4ccc([nH]4)c(-c4ccc(F)cc4F)c4ccc([nH]4)c(-c4ccc(F)cc4F)c4nc2C=C4)C=C3)c(F)c1
InChIKey: YCOZEIPPIGVVHJ-LWQDQPMZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 758.67, ALogP 12.44, HBA 2, HBD 2, PSA 57.36, QED 0.18
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: ZIBWFVDSZPVPJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 544.41, ALogP 2.89, HBA 9, HBD 2, PSA 128.83, QED 0.33
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(C1CCC1)S2(=O)=O
InChIKey: KRSIBXQGZMDDMM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.53, ALogP 0.68, HBA 8, HBD 3, PSA 139.42, QED 0.61
Compound (SMILES): CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: HLRBSTGXOFUEHW-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(N(C)C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UFOHFERURWEZAP-GGFUHWEBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 626.63, ALogP 5.99, HBA 7, HBD 1, PSA 81.5, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(N2CCCC2)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FXNGKZKTNZFAQF-LETMKSKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 652.67, ALogP 6.53, HBA 7, HBD 1, PSA 81.5, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2N)cc1
InChIKey: CSIQCPWSVYQHRQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.54, ALogP 1.48, HBA 8, HBD 3, PSA 150.17, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(C)C
InChIKey: TZYVUGCYYQOTQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.53, ALogP 5.99, HBA 1, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(N)nn3C)[nH]c2n(CCC)c1=O
InChIKey: JGLOPAYMLYKSRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 0.69, HBA 8, HBD 2, PSA 116.52, QED 0.71
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: PUOZHLHNKHRTOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.41, ALogP 1.85, HBA 9, HBD 2, PSA 121.64, QED 0.67
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OWMRQOGTQWJFKN-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.56, ALogP 1.34, HBA 7, HBD 6, PSA 203.34, QED 0.11
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IQPNAANSBPBGFQ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): C[C@H](NCCc1ccc(NCC(=O)O)c(Br)c1)[C@H](O)c1ccc(O)cc1
InChIKey: PCMBMTRATNNIOQ-BUXKBTBVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.31, ALogP 2.91, HBA 5, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: COFIMVORJSBKCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.58, ALogP 3.57, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): CO/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ORMFBQJKAWHTKC-VPSBLXEASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Tested for binding affinity of compound against Tachykinin receptor 2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 677.51, ALogP 8.71, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RMPKGCQPPWICCB-ZONNCAFXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 637.44, ALogP 7.53, HBA 5, HBD 1, PSA 65.37, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCC(=O)c1ccccc1)c1ccccc1
InChIKey: NFOKGPFWOJHSOP-MJTSIZKDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 368.46, ALogP 3.63, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(C)nc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RNLBAKIMAUIWHO-FMIFUCRQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 597.59, ALogP 6.24, HBA 6, HBD 1, PSA 78.26, QED 0.22
Compound (SMILES): C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1Cl)[C@H](O)c1ccc(O)cc1
InChIKey: KBJBJJJLLNNCPS-DJJJIMSYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret detrusor
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 406.91, ALogP 3.57, HBA 5, HBD 5, PSA 101.82, QED 0.44
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: UWADKHNEIODRRP-ZCKMJCLDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-SLTQQXTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCN(c2ccccc2NS(C)(=O)=O)CC1
InChIKey: JUXMZLORUUNNIS-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS-R1
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 515.68, ALogP 1.95, HBA 6, HBD 3, PSA 124.84, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: NAJAEXIYPDYMBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.5, ALogP 2.26, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YZTAUIGUQDITSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 3.55, HBA 6, HBD 2, PSA 101.78, QED 0.43
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1ccc(C)s1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: VUIKXPLLVYTQIQ-MUGXBBEHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.6, ALogP 6.6, HBA 6, HBD 1, PSA 65.37, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RYPZEGZBVMJACL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.53, ALogP 2.76, HBA 9, HBD 3, PSA 140.86, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: PYHVMKLBOIYJOG-VJBWXMMDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.68, ALogP 2.56, HBA 7, HBD 4, PSA 146.3, QED 0.32
Compound (SMILES): CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: KXPIKWNUKVNKRA-ZNZIZOMTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.73, ALogP 2.01, HBA 7, HBD 4, PSA 154.14, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(N)=O
InChIKey: HSEMFIZWXHQJAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at recombinant rat TRPV2 expressed in HEK293 cells assessed as inhibition of CBD-induced Ca2+ levels preincubated for 5 mins followed by agonist addition by Fuo-4-AM based spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.45, ALogP 4.95, HBA 1, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: LWLVHXWRMBQCPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 2.82, HBA 9, HBD 3, PSA 134.87, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RFKPZXFRRYQWPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CC(C)C)c1=O
InChIKey: FZNUJUKLAFMKBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): Cn1nc(NC(=O)Cc2ccccc2)cc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: XLYYVOKOMNMJDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.41, ALogP 0.54, HBA 8, HBD 2, PSA 119.6, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PUSORSJZDSRPNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.96, ALogP 4.67, HBA 6, HBD 3, PSA 113.81, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: WCJALXKMQWTMST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.53, ALogP 2.76, HBA 9, HBD 3, PSA 140.86, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(O)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YYXAWGYLICFAQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.54, ALogP 2, HBA 10, HBD 3, PSA 149.06, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4cccc(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YQJWOSTYLHWUIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.95, ALogP 3.4, HBA 8, HBD 3, PSA 131.63, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: AYYASGARJDRQBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccncc1)c1ccccc1
InChIKey: MWVKFPISUVORPM-FWJOYPJLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NWIDFBAHFQXVFF-QEMZJVQQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 578.78, ALogP 3.2, HBA 6, HBD 5, PSA 167.69, QED 0.12
Compound (SMILES): Cc1cc(C(=O)O)c2oc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)cc(=O)c2c1
InChIKey: WDOJBYUAZDERPP-PKNBQFBNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.46, ALogP 6.19, HBA 4, HBD 1, PSA 80.4, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCC(=O)O)nn3C)[nH]c2n(CCC)c1=O
InChIKey: GXTSBBNAXLHCCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.45, ALogP 0.91, HBA 9, HBD 3, PSA 156.9, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: KRUNMPJEYMUFHP-HNNXBMFYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.85, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OESRCCUPNGDTIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.4, ALogP 3.43, HBA 9, HBD 2, PSA 128.83, QED 0.34
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)cnc2n1
InChIKey: KMOIFFSVLACNJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CO/N=C(\COCc1cc(OC)cc(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RSTWJTPPTSOYKZ-JSLDZMDGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 601.57, ALogP 6.69, HBA 7, HBD 1, PSA 72.75, QED 0.17
Compound (SMILES): N=C(N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: NRWOARXNGLTTHY-PMACEKPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.54, ALogP 1, HBA 7, HBD 7, PSA 212.13, QED 0.1
Compound (SMILES): CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
InChIKey: IKGXIBQEEMLURG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(C)=O)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: UHNRWKXPDCQTKE-FSSWDIPSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.6, ALogP 1.17, HBA 6, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(C)=O)CC(C)CO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: JYPUUSQERHUIDJ-USQNYJEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 490.6, ALogP 1.03, HBA 6, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: LCGYIRWTNHYFRQ-FWJOYPJLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1cccnc1)c1ccccc1
InChIKey: PDQOUDXGMUCGEB-FWJOYPJLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCCc1ccccc1)c1ccccc1
InChIKey: GBRXDJXBNYEGBU-NYRJJRHWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase protease(HLE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 354.48, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nc3)[nH]c2n(CCC)c1=O
InChIKey: WGRAZIVXYYXTOP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 588.41, ALogP 3.39, HBA 8, HBD 2, PSA 123.9, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CZRZVSVOZFBPBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.51, ALogP 2.2, HBA 10, HBD 2, PSA 162.74, QED 0.27
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CC2)c(N)c1=O
InChIKey: YKBVOAICLHQJBM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.48, ALogP 0.28, HBA 8, HBD 3, PSA 150.17, QED 0.62
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CCC2)c(N)c1=O
InChIKey: IJSYTGOVBUKMCA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.53, ALogP 0.91, HBA 8, HBD 3, PSA 150.17, QED 0.59
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: GAUCRBLDLNZZFQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nn3)[nH]c2n(CCC)c1=O
InChIKey: ANRXJTQUUKQYBV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 589.39, ALogP 2.79, HBA 9, HBD 2, PSA 136.79, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DXYRNTNYRFIDKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 4.03, HBA 7, HBD 3, PSA 123.04, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(C(=O)O)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: NHFAVKLQALQDMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.37, ALogP 0.8, HBA 8, HBD 2, PSA 127.8, QED 0.67
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: FORGSABZBFVYHJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.63, ALogP 5.76, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: KBWHPZXDEAFLDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 5.86, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-JITDTWSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CO/N=C(\C(C)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: FCZQNQFTVGLASI-OJZPPULMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 691.54, ALogP 9.1, HBA 5, HBD 1, PSA 54.29, QED 0.12
Compound (SMILES): CO/N=C(\CN(C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XIUWYQPZUOTMGU-MLYMZAKTSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 740.59, ALogP 7.81, HBA 6, HBD 1, PSA 82.44, QED 0.12
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YJWWRRYUAYGZCB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 555.64, ALogP 3.87, HBA 9, HBD 2, PSA 128.83, QED 0.25
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCCc1ccccc1
InChIKey: RDAHKNBIAOJSGK-GUOVOHLRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 824.98, ALogP 2.75, HBA 10, HBD 4, PSA 209.1, QED 0.15
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: CVKTUICDKSUYDI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: XWCCXDBXMCTZPW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(CC1CC1)S2(=O)=O
InChIKey: NKYGNWLYMMANAH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 446.53, ALogP 0.54, HBA 8, HBD 3, PSA 139.42, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IQVGXCPJELEFKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.52, ALogP 2.02, HBA 10, HBD 2, PSA 138.06, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cc(OC)c(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SWNCDUVTFABVRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.59, ALogP 2.31, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): CO/N=C(\COCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DZORGIJHDLMMAP-DMFHDPHMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 627.51, ALogP 7.83, HBA 5, HBD 1, PSA 54.29, QED 0.13
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XHVOKEPFWZTFNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(C)CC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UYTPKHBTYXOYDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.62, ALogP 3.64, HBA 9, HBD 2, PSA 128.83, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)c(C)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FCMUQGWJTIVYIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 2.74, HBA 9, HBD 2, PSA 128.83, QED 0.37
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NCN(C1CC1)S2(=O)=O
InChIKey: YOPWHYDRZBQVGI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 432.51, ALogP 0.29, HBA 8, HBD 3, PSA 139.42, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LRRMIZSGLAPKAB-OALUTQOASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Inhibitory activity against binding of [125I][MePhe7]-NKB SP to tachykinin NK-3 receptor in guinea pig cortical membranes.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 411.5, ALogP 2.34, HBA 4, HBD 3, PSA 110.52, QED 0.62
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: MOFIHHRIGQKWJP-DQEYMECFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against binding of [125I]Bolton-Hunter SP to tachykinin NK-1 receptor in human lymphoma IM9 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.56, ALogP 3.22, HBA 4, HBD 4, PSA 126.31, QED 0.28
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: CZEROOBFXZEQPV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CO/N=C(\COCc1cc(OC)c(OC)c(OC)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OAHGORGEEUCBAK-ZONNCAFXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 631.6, ALogP 6.7, HBA 8, HBD 1, PSA 81.98, QED 0.16
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: IC50 = 7747 nM (pChEMBL 5.110000133514404)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CZHOSVTXNREANY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 465.51, ALogP 1.99, HBA 9, HBD 3, PSA 139.83, QED 0.36
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)CC2CC2)c(N)c1=O
InChIKey: DFVYWLUYNUVCNI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 419.51, ALogP 0.52, HBA 8, HBD 3, PSA 150.17, QED 0.59
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(CCC)c1=O
InChIKey: OVKATKHCHDIEJO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.96, HBA 6, HBD 2, PSA 98.7, QED 0.7
Compound (SMILES): CO/N=C(\COCc1cc(C)cc(C)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JSYXGDWNKVWMQZ-JSLDZMDGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 569.57, ALogP 7.29, HBA 5, HBD 1, PSA 54.29, QED 0.19
Compound (SMILES): CO/N=C(\CN(C)C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SNOAWNVDDANLMI-JSKGAOECSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity test against Neurokinin 2 (NK2) receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 720.54, ALogP 8.62, HBA 6, HBD 1, PSA 74.6, QED 0.13
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KSZLIROESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26