lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: YSXSBXCLZOAQIO-UJGVUKHOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IKSOLGRXWOFPDB-VVKSDJSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.12, ALogP 3.25, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC
InChIKey: ANLBBCQAUDTUDK-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 319.43, ALogP 4.05, HBA 5, HBD 1, PSA 39.72, QED 0.78
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: YTDQNSGULXQVKB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 374.46, ALogP 2.45, HBA 4, HBD 2, PSA 86.71, QED 0.62
Compound (SMILES): CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: RLCCVHAXCVDKBF-FBHGDYMESA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 557.56, ALogP 6.76, HBA 4, HBD 3, PSA 107.72, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIKey: BLWHAZZXRHTFJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 523.22, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-KNXBSLHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC1C(=O)c2nc(CN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: KBJBTBKBFWURFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 365.39, ALogP 1.73, HBA 5, HBD 1, PSA 98.73, QED 0.84
Compound (SMILES): CC(N)C(=O)NCc1ccccc1
InChIKey: VRHPVAHXPQMOJZ-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 178.24, ALogP 0.65, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): C1CCN2CCNCC2C1
InChIKey: ONHPOXROAPYCGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 140.23, ALogP 0.44, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: JMPFLCLLMDQYKW-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 408.46, ALogP 4.96, HBA 4, HBD 2, PSA 42.52, QED 0.68
Compound (SMILES): CCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ZPQUTMAPZMKLCT-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 394.44, ALogP 4.57, HBA 4, HBD 2, PSA 42.52, QED 0.72
Compound (SMILES): Oc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: IZRHKURJIQCXMT-WMZOPIPTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 10.87 nM (pChEMBL 7.960000038146973)
Descriptors: MW 366.38, ALogP 3.87, HBA 4, HBD 3, PSA 53.52, QED 0.75
Compound (SMILES): CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PVGALIKOSLDYBA-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: YHTKRGDAFFBWEU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)CC1
InChIKey: RMDGEXDQWGEALM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.46, ALogP 3.19, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): CC(C)c1nc(-c2cccc3ccccc23)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: NNFGPBBYXLOTSA-MQWQBNKOSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 531.52, ALogP 6.25, HBA 4, HBD 3, PSA 107.72, QED 0.19
Compound (SMILES): CCCC(C)N(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ILSJMXQCMMFBCS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 546.67, ALogP 5.47, HBA 5, HBD 3, PSA 111.21, QED 0.18
Compound (SMILES): CC(C)(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: LQOWUHZGRJUMKK-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.49, ALogP 5.27, HBA 4, HBD 3, PSA 107.72, QED 0.32
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CCP(=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2.[Na+].[Na+]
InChIKey: OYEBZONSNWZCJW-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 525.56, ALogP 5.82, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): CCCNC(=O)P(=O)(O)O
InChIKey: KMYNAIWKMORGAF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.53
Compound (SMILES): CCNC(=O)P(=O)(O)O
InChIKey: IZWWUWVUAGTWGV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 153.07, ALogP -0.11, HBA 2, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(COC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: KELBGYUMHHRSDV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Binding affinity to recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 550.1, ALogP 5.59, HBA 7, HBD 2, PSA 86.8, QED 0.34
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: PMWUEGZPVPYQOP-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Binding affinity to recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 426.9, ALogP 3.39, HBA 6, HBD 3, PSA 86.72, QED 0.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NMBZIPCESQREMT-UVDGFCMYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 1381.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: SEIZBKXEAQKUCS-LAZOKAPKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1808.08
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: JALBJZIGFXCLKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.43, ALogP 4.14, HBA 3, HBD 0, PSA 17.4, QED 0.65
Compound (SMILES): CCCC1C(=O)c2nc(CCCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: TUHIFPLUYHLYRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.53, ALogP 3.33, HBA 5, HBD 1, PSA 98.73, QED 0.51
Compound (SMILES): Cn1c2c(c3ccccc31)CNCC2
InChIKey: LSHHYKYAEHDOGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 186.26, ALogP 1.82, HBA 2, HBD 1, PSA 16.96, QED 0.66
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: GAZWXMUOJOGOHH-RVDMUPIBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of Retinoic acid receptor RAR alpha
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.5, ALogP 6, HBA 2, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): N=C(N)c1ccc(NC(=O)C2(CC(=O)O)CC(c3cccc(C(=N)N)c3)=NO2)cc1
InChIKey: JVAFCPQRCIPPMG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.42, ALogP 1.23, HBA 6, HBD 6, PSA 187.73, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)NC)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PIENNYPWHMRMAZ-MVMSJIHBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 939.12, ALogP 3.96, HBA 8, HBD 10, PSA 277.02, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: FXVIRASODHIXPR-TXLVPCJDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 845.01, ALogP 2.88, HBA 8, HBD 10, PSA 277.7, QED 0.05
Compound (SMILES): COc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: OFLBRQKZVMODGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.46, ALogP 3.82, HBA 6, HBD 1, PSA 87.21, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)cc2CS3)cc1
InChIKey: VRUCBLAUNYFIPA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.42, ALogP 3.95, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1)SC2
InChIKey: NHGLUMVRJDITTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.46, ALogP 4.72, HBA 6, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2
InChIKey: SXDDZTZBQZLAJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.46, ALogP 3.88, HBA 6, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): CC(C)C[C@H](N)CNCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: XZJUKEYEZMQTHR-DNOPBFOCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1333.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)c(F)cc2CS3)cc1
InChIKey: IFWCFNSNAXCZCB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.41, ALogP 4.09, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: IBEFSKBFYTXSNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 349.86, ALogP 3.89, HBA 4, HBD 1, PSA 58.22, QED 0.8
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1
InChIKey: GWZCTNJFVWRKTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 483.59, ALogP 5.04, HBA 4, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): Clc1ncnc2c1c1ccccc1n2-c1ccccc1
InChIKey: WUSQIUQINNKZDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 279.73, ALogP 4.23, HBA 3, HBD 0, PSA 30.71, QED 0.49
Compound (SMILES): CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: UJHYHKHPOOTHGZ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 317.39, ALogP 3.72, HBA 5, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: UMWCHKUELVHHII-GETCNPENSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1239.45
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NIBCKHVOTZAIJD-DNZAOUQTSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1397.61
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: BJKJDJZTQMDULJ-RYENBGSASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 1253.43
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: PVVXPGSTAMPUEH-JVSWRDKWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1253.43
Compound (SMILES): CCN1CC(=O)N(CC)c2ncn(Cc3ccccc3)c2C1=O
InChIKey: YONHVKOVNJKLMD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radioligand
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.37, ALogP 1.76, HBA 4, HBD 0, PSA 58.44, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CC3)cc1
InChIKey: LTAXFLQWGJQFJX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 393.39, ALogP 3.3, HBA 4, HBD 1, PSA 77.98, QED 0.73
Compound (SMILES): C1=C(c2cccnc2-c2ccccc2)C2CCC(CC1)N2
InChIKey: ULJPZVLIHRAUKR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1
InChIKey: ACFQQDXFCVFBIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2OC3)cc1
InChIKey: ARDUNDMCGGZTSG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 395.36, ALogP 3.1, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c2c1SCc1cc(F)ccc1-2
InChIKey: YYALXWOCHMHYLS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 386.43, ALogP 2.8, HBA 6, HBD 1, PSA 101.77, QED 0.73
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)[S+]([O-])C2
InChIKey: FRIIUWRGBWUBIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.45, ALogP 2.97, HBA 6, HBD 1, PSA 110.27, QED 0.46
Compound (SMILES): Cc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2
InChIKey: DADHJCHABCTJSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.45, ALogP 4.26, HBA 5, HBD 1, PSA 77.98, QED 0.6
Compound (SMILES): COc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2
InChIKey: MGTLMNAGSMWLBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.45, ALogP 3.96, HBA 6, HBD 1, PSA 87.21, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: XTDMKGFJRUDIKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.46, ALogP 4.12, HBA 5, HBD 1, PSA 77.98, QED 0.67
Compound (SMILES): CS(=O)(=O)NCCN1CCC(COC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AEBKPXVIRQPQRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 414.92, ALogP 1.63, HBA 6, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): CS(=O)(=O)NCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: IFSDANIDRWECEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 380.47, ALogP 0.98, HBA 6, HBD 2, PSA 104.39, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: XHIAYAAKBSHSOX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 596.73, ALogP 5.36, HBA 7, HBD 1, PSA 96.99, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccncc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: KUAJFMGQGXJNCK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 687.84, ALogP 6.27, HBA 9, HBD 0, PSA 99.02, QED 0.14
Compound (SMILES): CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: LTMLFCSQCSPJRX-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.72, QED 0.84
Compound (SMILES): Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2ccc(C(=N)N)cc2)=NO1
InChIKey: WDFZWYFXORNMDZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): C/C(=C\c1csc(C(=O)O)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: CKCBFSYZMMHVKT-NTEUORMPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZNQVHCYOXPJJAI-ZDRDUBIJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 871.01, ALogP 3.36, HBA 8, HBD 9, PSA 271.99, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIKey: ZRUWIHBPYXPATI-GZLBNYSRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 873.09, ALogP 3.31, HBA 8, HBD 9, PSA 243.48, QED 0.11
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIKey: LEMIMBDYMOXANI-CZYBYAPDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 827, ALogP 2.97, HBA 7, HBD 9, PSA 243.48, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GNRBLKLDFZWDTC-RPEMCHKGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IISBACLAFKSPIT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 228.29, ALogP 3.42, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Clc1cccc(CC/N=C2\N=C(NCCc3cccc(Cl)c3)c3ccccc32)c1
InChIKey: ICHVWCGMMGNCCF-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.36, ALogP 5.58, HBA 2, HBD 1, PSA 36.75, QED 0.55
Compound (SMILES): CC(C/N=C1\N=C(NCC(C)c2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1
InChIKey: ZRYKKQXBUIQZPH-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 450.41, ALogP 6.7, HBA 2, HBD 1, PSA 36.75, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DQBRWELOCHMKTC-MHYLPQDBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 958.17, ALogP 5.19, HBA 8, HBD 9, PSA 261.91, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QDBKZZOPRSHZDZ-AESGEIOASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 906.13, ALogP 3.94, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OSMDQTQSIVHJQS-YRANRYISSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 972.2, ALogP 5.64, HBA 8, HBD 9, PSA 247.92, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHABXBWIIYUERU-WJEZPDPISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 882.03, ALogP 3.14, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3Cl)nc(N)c2c1C
InChIKey: HRGTUSUXZSPEHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 272.74, ALogP 3.48, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): COC(=O)CC1(C(=O)Nc2cccc(C(=N)N)c2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: HIYDZLWEOAOERZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1
InChIKey: KHXUQLMOPQHGCN-NRFANRHFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.54, ALogP 4.92, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12)c1ccccc1
InChIKey: VBXMRUPXVLTJMP-QHCPKHFHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.56, ALogP 5.52, HBA 3, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cnccc12)c1ccccc1
InChIKey: RAPXTZMERLOQAH-QFIPXVFZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 445.54, ALogP 4.92, HBA 4, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): C1=C(c2cnccc2-c2ccccc2)C2CCC(CC1)N2
InChIKey: XEJZOIZREAEWFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC1=O
InChIKey: KBMAGHTWYBOHDY-WADKQMKDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 787.96, ALogP 2.49, HBA 7, HBD 8, PSA 227.69, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)[C@@H](C)CC
InChIKey: OAUGIJWXGIUSTE-SRYIDKSASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 923.12, ALogP 3.57, HBA 8, HBD 9, PSA 270.78, QED 0.05
Compound (SMILES): COC(=O)CNC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: NJDVSDYMSQDJMZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor Xa
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.5, ALogP 0.44, HBA 8, HBD 6, PSA 205.83, QED 0.17
Compound (SMILES): C1=C(c2cncc(-c3ccccc3)c2)C2CCC(CC1)N2
InChIKey: DXMUMJDAIAZCTE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 276.38, ALogP 4.05, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)o1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: CCORXZBJYDJXFA-SDNWHVSQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation of Retinoid X receptor RXR alpha
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.47, ALogP 6.2, HBA 2, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-COLVAYQJSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VEAQFGVEFHRRAQ-FOVRPUPFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1044.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)ccc2CS3)cc1
InChIKey: WLFSEEOKFBUFLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.42, ALogP 3.95, HBA 5, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/CCc1ccc(F)cc1)N=C2NCCc1ccc(F)cc1
InChIKey: XIIOCBXTCCGZHB-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.53, ALogP 5.34, HBA 3, HBD 1, PSA 45.98, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c(C)c(C)c(C)c(C)c1C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: LATVCTHHUFKLSE-ZOEARCMYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 876.11, ALogP 3.94, HBA 8, HBD 9, PSA 261.91, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WLTGCYCLVZUDPF-AXCZMTTCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 986.18, ALogP 5.46, HBA 8, HBD 9, PSA 264.99, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JIWCCEBFSJAHKC-UJGVUKHOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 964.17, ALogP 5.09, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DRQGVADKIBRYTL-KNTSQTEZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): N/C(=N\CCCC(N)C(=O)O)[N+](=O)[O-]
InChIKey: YGWCOAKDBQOTML-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Compound was evaluated for the inhibition of Neuronal Nitric oxide synthase enzyme (nNOS).
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 204.19, ALogP -1.23, HBA 5, HBD 3, PSA 144.84, QED 0.17
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
InChIKey: HRHVWCCOUWHJTF-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.68, ALogP 2.17, HBA 6, HBD 5, PSA 159.85, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JBDVSJVBSKTZJR-GNQVYTNOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 974.13, ALogP 4.07, HBA 9, HBD 10, PSA 285.22, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BMROGBGRQLVZIB-UJGVUKHOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 958.13, ALogP 4.37, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2C)cc1
InChIKey: VFMXOJKKIIXTLB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 648.71, ALogP 6.54, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: XGKFJRTZCJHJJY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 702.68, ALogP 7.25, HBA 7, HBD 1, PSA 103.06, QED 0.15
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1
InChIKey: TZCZMKAONNBNIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.56, ALogP 3.76, HBA 5, HBD 2, PSA 82.08, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCOc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: ZKIRNRZUIHQPCN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 706.84, ALogP 6.5, HBA 10, HBD 0, PSA 108.5, QED 0.12
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)nc(C(C)C)c2C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])ccc1F.[Li+].[Li+]
InChIKey: ORSKEJHJEZQJSS-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.49, ALogP 5.4, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(I)cc1)c1ccc(B(O)O)cc1
InChIKey: BYMGWCQXSPGCMW-XCVCLJGOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.97
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2oc3ccccc3c2C)cc1
InChIKey: OLBYJPCOVQMYSH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 688.73, ALogP 7.28, HBA 8, HBD 1, PSA 116.2, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc3ccccc3o2)cc1.CCOCC
InChIKey: SOQQUBHALAGWCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 748.82
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2occ(Cl)c2Cl)cc1.ClCCl
InChIKey: CJCXTCJRUJBCJG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 693.53, ALogP 7.13, HBA 8, HBD 1, PSA 116.2, QED 0.17
Compound (SMILES): CCCCCCCN(CC(=O)NO)C(=O)CN(CCCCC)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BNUZEMYRPYPLIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 526.68, ALogP 5.81, HBA 5, HBD 3, PSA 111.21, QED 0.14
Compound (SMILES): CC[C@H](NC(=O)c1ccccc1NS(=O)(=O)CCC(C)C)c1ccccc1
InChIKey: OTVVSCRMDPLCBE-IBGZPJMESA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.53, ALogP 4.36, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](CC)c1ccccc1
InChIKey: KXLQNJHTXBWDOW-KRWDZBQOSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 360.48, ALogP 3.72, HBA 3, HBD 2, PSA 75.27, QED 0.75