lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@H](N)CO)cc1
InChIKey: SPWCOUHLAQVNDQ-SNVBAGLBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.33, ALogP -1.98, HBA 5, HBD 6, PSA 154.32, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: VTULZRYBMWMKHT-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449.49, ALogP 2.3, HBA 7, HBD 2, PSA 127.07, QED 0.42
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: XENJKTJZYMBEBZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.43, ALogP 1.98, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCCCCl)c(I)c2CN1C(=O)/C=C/c1ccccc1Br
InChIKey: GAVBBOSQUKRQRN-DKFQHHCZSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 730.56, ALogP 5.72, HBA 3, HBD 1, PSA 66.84, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OC)c1CSc1nc2cc(OC(F)F)ccc2[nH]1
InChIKey: GVFMUKLWUYYWHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 in human whole blood assay as LPS induced PGE-2 generation.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.77, ALogP 10.1, HBA 4, HBD 1, PSA 47.14, QED 0.11
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(Br)cc3)n2)cc1
InChIKey: JSUMSNXSMOEZBZ-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 567.43, ALogP 3.55, HBA 7, HBD 3, PSA 142.86, QED 0.26
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C[C@H]1CC2CC(C1C)C2(C)C
InChIKey: SLKDSLAWMQSCJY-GDNWTEEJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 369.53, ALogP 3.13, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1cccc(C)c1
InChIKey: KYLMCMYDQDSVTM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 309.39, ALogP 2.33, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): Cc1cccc(N(CC(=O)O)C(=O)C(C)CS)c1
InChIKey: QZRZSHODTHOGJS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 267.35, ALogP 1.98, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(C#CC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: OFEALQXVDCUNBG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.62, ALogP 4.68, HBA 6, HBD 0, PSA 74.39, QED 0.41
Compound (SMILES): CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@H](C(=O)O)C1
InChIKey: KWTJDPDMNWYGMB-UMSFTDKQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of Angiotensin II receptor, type 1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 672.79, ALogP 6.68, HBA 6, HBD 2, PSA 138.86, QED 0.15
Compound (SMILES): CC(C)N1CCC(CCCn2c(COc3ccccc3)nc3c(OCCCN4CCCCC4)cccc32)CC1
InChIKey: VVXBOBKGMAPTTF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 532.77, ALogP 6.77, HBA 6, HBD 0, PSA 42.76, QED 0.23
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1c1ccc(I)cc1)CN2C
InChIKey: LCWYVYCRRLOAFG-FBNRMZCVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro affinity determined using [3H]WIN-35428 in murine kidney cells transfected with human dopamine transporter (DAT)
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 399.27, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(=O)N[C@@H](CC)c1ccccc1
InChIKey: MVBQLXVNVFFWFF-MIKGUVKESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1008.18
Compound (SMILES): CC(C)OC(=O)C1C2CCC(C[C@@H]1c1ccc(Cl)cc1)CN2C
InChIKey: NRQIOYJXOKSZCR-MFWMIFASSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition constant against [N-methyl-3H]WIN-35428 in murine kidney cells transfected with human dopamine transporter.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 335.88, ALogP 4.11, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)cc3)n2)cc1
InChIKey: YKCFIBZBJVGNQA-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.56, ALogP 2.79, HBA 8, HBD 3, PSA 152.09, QED 0.27
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: UVXTZZTWBQFLQL-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 369.46, ALogP 2.81, HBA 5, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): COc1cccc(C(=O)CCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: NJRDZHLWZRNXEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.53, ALogP 4.27, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2cccc(O)c2)CC1
InChIKey: VRSBIIKXTBNKRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.48, ALogP 3.58, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): Nc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PLROHMUOLNMPBX-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 329.38, ALogP 5.13, HBA 2, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): Cc1nc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)[nH]1.O=C(O)C(F)(F)F
InChIKey: YVONDUZKDQGQEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.55, ALogP 3.24, HBA 5, HBD 5, PSA 167.81, QED 0.21
Compound (SMILES): N=C(N)c1cccc(-n2cncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: TUAANPZZUYPJFM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 460.52, ALogP 2.72, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): CCCOc1c(NC(=O)N(O)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: YLGWSTZEZPRBPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 504.58, ALogP 5.35, HBA 8, HBD 2, PSA 107.95, QED 0.31
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: UXRZVXKHVDNOPK-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.41, ALogP 2.87, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1
InChIKey: MXIQAZDBFHHAPP-QGZVFWFLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.57, ALogP -0.44, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CC(=O)N[C@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: CMEYKUVIKXVUQE-GFCCVEGCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 335.36, ALogP -1.8, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: YVPCSDBGVOOVDK-QGZVFWFLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 463.52, ALogP -1.01, HBA 7, HBD 6, PSA 183.21, QED 0.11
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CC3CC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: MFPPMKRAKTUYMX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.55, ALogP 3.71, HBA 6, HBD 0, PSA 74.39, QED 0.59
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(C#Cc3ccccc3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: KLGPIUGVYNHCJD-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 499.57, ALogP 4.15, HBA 6, HBD 0, PSA 74.39, QED 0.34
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: SRVSGIFIEMIEKA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 1361.44 nM (pChEMBL 5.869999885559082)
Descriptors: MW 342.42, ALogP 6.11, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: LNMRMFNBFNYCEK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 1690.44 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.39, ALogP 5.86, HBA 1, HBD 1, PSA 28.68, QED 0.5
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CPDWMTBNAHKMJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 505.4, ALogP 4.9, HBA 4, HBD 1, PSA 74.13, QED 0.41
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]ligand from recombinant human CB1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KWBCWPRNLHBRPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.97, ALogP 4.37, HBA 4, HBD 2, PSA 85.62, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: PRCHWRKNKDBEHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 468.97, ALogP 4.07, HBA 5, HBD 2, PSA 94.85, QED 0.44
Compound (SMILES): CC(CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-SCDWDZCUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CC(C)(C)C#Cc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: IZYCQMKDUPSJSI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 479.58, ALogP 4.15, HBA 6, HBD 0, PSA 74.39, QED 0.45
Compound (SMILES): CCCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: YGJHSCAJBDJRFY-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.54, ALogP 3.71, HBA 6, HBD 0, PSA 74.39, QED 0.61
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(C(=O)O)C(F)(F)CC(=O)O)cc1
InChIKey: SMZNAVFRUJEECO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase (DHFR) isolated from CCRF-CEM human leukemia cells in experiment 2
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 490.43, ALogP 0.51, HBA 10, HBD 5, PSA 210.54, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DNCBGXXIJMEXST-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 370.47, ALogP 6.85, HBA 1, HBD 1, PSA 28.68, QED 0.42
Compound (SMILES): c1ccc(OCc2nc3c(OCCCN4CCCCC4)cccc3n2CCCC2CCN(CC3CCCCC3)CC2)cc1
InChIKey: TUEVSEPDWDLQOW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.393 nM (pChEMBL 9.40999984741211)
Descriptors: MW 586.87, ALogP 7.94, HBA 6, HBD 0, PSA 42.76, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2cccc(O)c2)CC1
InChIKey: RKSKZMMTIMNXIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.5, ALogP 3.97, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc2ccccc2c1)C(C)(C)C)C(=O)C(N)=O
InChIKey: WHIQMSWIFDPUPB-RTGCVVNQSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 958.12, ALogP 2.52, HBA 10, HBD 9, PSA 309.36, QED 0.05
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(N)=O
InChIKey: ABIHLEYEGKUFDJ-UIRBXLFWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 938.09, ALogP 1.34, HBA 11, HBD 9, PSA 318.59, QED 0.05
Compound (SMILES): c1cc2c(s1)C1CCCCN1CC2
InChIKey: JDQPKNAZHYFPQE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 193.31, ALogP 2.83, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): c1ccc2c3c(oc2c1)C1CCCCN1CC3
InChIKey: WVLAAGBGTBJXIQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 227.31, ALogP 3.52, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1
InChIKey: RVXOIHDAVNMLRS-QGZVFWFLSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.46, ALogP -0.01, HBA 6, HBD 6, PSA 166.63, QED 0.23
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUKKHGMVJBZQLB-HXUWFJFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 483.55, ALogP 0.2, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BCXSNIMTARZGHJ-WOJBJXKFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.58, ALogP 0.06, HBA 6, HBD 5, PSA 165.68, QED 0.23
Compound (SMILES): C#Cc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: QKFHVTMTAUFWNT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 423.48, ALogP 2.73, HBA 6, HBD 0, PSA 74.39, QED 0.52
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(Br)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: DRDJJFGPXROAMP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.35, ALogP 3.52, HBA 6, HBD 0, PSA 74.39, QED 0.49
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(F)C(=O)O)C(=O)O)cc1
InChIKey: FPCVFWSJHMLPDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase (DHFR) isolated from CCRF-CEM human leukemia cells in experiment 1
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 472.44, ALogP 0.22, HBA 10, HBD 5, PSA 210.54, QED 0.28
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: WMMUPVZJCFTABS-XUTLUUPISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.88, ALogP 4.03, HBA 7, HBD 1, PSA 85.94, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(Cn2ccnc2)=C(C(=O)OC)C1c1ccccc1OC(F)F
InChIKey: LNKDIPPYCQFNAZ-HEHNFIMWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.44, ALogP 3.98, HBA 8, HBD 1, PSA 95.17, QED 0.49
Compound (SMILES): CCCOc1cc(Br)ccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: XDRUMTNYWFDQKD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): COc1ccc(-c2c(Br)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ALSKRPLYHBBLEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 538.27, ALogP 6.14, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ZNQXGSKWSUGAQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.4, ALogP 5.68, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DYENFGOOMAGHCX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.5, ALogP 2.11, HBA 4, HBD 4, PSA 125.14, QED 0.35
Compound (SMILES): c1ccc2c3c(sc2c1)C1CCCCN1CC3
InChIKey: IIJWWDRFLXTECC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 243.38, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: LSHVKOSGRMQGAL-DYTRJAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.32, ALogP 4.68, HBA 7, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)C1c1cccc(C(F)(F)F)c1Cl
InChIKey: URDDAQSFZCWZKX-DYTRJAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthetase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.87, ALogP 5.05, HBA 7, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): C#C/C(C)=C\CO/N=C1/CN2CCC1C2
InChIKey: GUIAADODPXLDMB-YAMCGPRPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XUJSRSRKGLTVPA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 160.32 nM (pChEMBL 6.789999961853027)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VNQSYWZBMNSLRL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): c1cnc2[nH]c3c(c2c1)CCN1CCCCC31
InChIKey: QCUFMOWEXODOQM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Compound was evaluated for log 1/Ki at alpha-1 adrenergic receptor
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 227.31, ALogP 2.65, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccccc1
InChIKey: IQJYLIPOZQSCPF-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.52, ALogP 3.39, HBA 4, HBD 4, PSA 128.36, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1
InChIKey: UIEFTXMHYNHGEZ-GOSISDBHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.54, ALogP -0.77, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIKey: CQCNIBNGGPUKMH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 427.51, ALogP 3.32, HBA 6, HBD 0, PSA 74.39, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MDWFJTBWOFNAQX-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.44, ALogP 2.75, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): N#Cc1ccc2cc1Oc1cccc(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: LNGVYELZGYGYAE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 399.45, ALogP 2.75, HBA 6, HBD 0, PSA 74.39, QED 0.58
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(F)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: IEVQWJGNVJGOPG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 417.44, ALogP 2.89, HBA 6, HBD 0, PSA 74.39, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)C)C(C)(C)C)C(=O)C(N)=O
InChIKey: DFAPYLPCDVEGAM-RYPHLYRRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 proteinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 860.02, ALogP 0.78, HBA 10, HBD 9, PSA 309.36, QED 0.06
Compound (SMILES): N=C(N)c1cccc(-n2nncc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GGMUBMSVUIUHDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 461.51, ALogP 2.12, HBA 7, HBD 4, PSA 169.84, QED 0.25
Compound (SMILES): Cc1cn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n1.O=C(O)C(F)(F)F
InChIKey: FIGHEHKIZADVNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C[C@@H](F)C(=O)O)C(=O)O)cc1
InChIKey: FPCVFWSJHMLPDB-CHWSQXEVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase (DHFR) isolated from CCRF-CEM human leukemia cells in experiment 1
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 472.44, ALogP 0.22, HBA 10, HBD 5, PSA 210.54, QED 0.28
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BZRUPWYKAWYNCC-PGRDOPGGSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 561.66, ALogP 1.39, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MXSHQUWVYUZAOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.41
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: PUJWEAOLJGFEFS-XMMPIXPASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 488.52, ALogP 3.24, HBA 4, HBD 4, PSA 136.56, QED 0.29
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIKey: ROOYIIGYFULNCM-RUZDIDTESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.54, ALogP 3.85, HBA 3, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: OSQWOUHAMJPFAS-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 784.92, ALogP -0.38, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CC(Cn1ccnc1NC#N)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: PLELSWHATSZTIO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 362.38, ALogP 3.97, HBA 6, HBD 1, PSA 72.1, QED 0.54
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)C1CC2CCC1C2
InChIKey: ANWXKCAWLVVCJP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.42, ALogP 2, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CC(C)C(NC(=O)CN(Cc1ccco1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: VDKJYEIAMZITMG-GEVKEYJPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 727.16, ALogP 4.11, HBA 8, HBD 3, PSA 171.96, QED 0.22
Compound (SMILES): O=C(COc1c(I)cc2c(c1I)CN(C(=O)/C=C/c1cccc(Br)c1)[C@H](C(=O)O)C2)OCc1ccccc1
InChIKey: SZGXVZNOTLGXEV-ZUTVHTERSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 802.2, ALogP 5.83, HBA 5, HBD 1, PSA 93.14, QED 0.18
Compound (SMILES): CC(CSC(=O)CC(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1
InChIKey: NLBPJLBGGISTIW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 343.49, ALogP 3.17, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): O=C(COc1c(I)cc2c(c1I)CN(C(=O)/C(F)=C/c1ccccc1)[C@H](C(=O)O)C2)OCc1ccccc1
InChIKey: ZGBSTPVEFABOSR-YOURIZNBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 741.29, ALogP 5.37, HBA 5, HBD 1, PSA 93.14, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)CN(C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C1Cc2ccccc2C1)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KIESORUSQXHCPP-BCRBLDSWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 839.33, ALogP 6.25, HBA 7, HBD 3, PSA 158.82, QED 0.13
Compound (SMILES): CCCCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: ODJAAXUMRRFNRJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.98, ALogP 8.02, HBA 2, HBD 1, PSA 37.91, QED 0.27
Compound (SMILES): C=CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MOFSVJOQRDKEAF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.88, ALogP 6.63, HBA 2, HBD 1, PSA 37.91, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: NRYOYCZQMXBGJX-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.39, ALogP 3.38, HBA 3, HBD 3, PSA 111.9, QED 0.5
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: JRRXIIHPTVGXIK-DORXLWPQSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 801.26, ALogP 7.56, HBA 3, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: JXIMNHYODNXMJQ-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.45, ALogP 4.13, HBA 4, HBD 3, PSA 124.79, QED 0.35
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1ccc(F)cc1
InChIKey: OFXXBGPTOQAYRW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.35, ALogP 2.16, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1ccccc1C(F)(F)F
InChIKey: XIVZILSLPOQNRA-UVIRAJKCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 801.26, ALogP 7.56, HBA 3, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCN)C(=O)O)cc1
InChIKey: BSHCXJKJVUPICI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit purified dihydrofolate reductase(DHFR) from L1210/R81 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.45, ALogP -0.25, HBA 10, HBD 5, PSA 199.26, QED 0.32
Compound (SMILES): CCCc1ccccc1Oc1cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c1.[K+].[K+].[K+]
InChIKey: ZJEYNLJJMCGDSL-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.44, ALogP 4.15, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: HTSCYDMXYHJFPH-ORBBEKEHSA-K
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat liver microsomal squalene synthase was determined using [3H]FPP as radioligand
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.38, ALogP 3.24, HBA 3, HBD 3, PSA 111.9, QED 0.26
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1ccc(C(C)C)cc1
InChIKey: VXJBSZNYYMDLTG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.44, ALogP 3.14, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCCCc1ccc(N(CC(=O)O)C(=O)C(C)CSC(C)=O)cc1
InChIKey: QRVPNSMLMPOHRT-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 351.47, ALogP 3.36, HBA 4, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)F
InChIKey: QIBCNTBFHAAXOX-NRXISQOPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 465.51, ALogP 2.8, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KIFLITLQLYJCJB-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 786.89, ALogP -0.98, HBA 9, HBD 11, PSA 317.69, QED 0.03
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)c1
InChIKey: RFNVDMKXJPQRBI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 420.73 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: QXYAZQFFNGRBDF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.93, ALogP 7.24, HBA 2, HBD 1, PSA 37.91, QED 0.33
Compound (SMILES): CC(=O)SCC(C)C(=O)N(CC(=O)O)c1cccc(F)c1
InChIKey: HSEOJPROQPVZIC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme at pH 8.3
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.35, ALogP 2.16, HBA 4, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)C(F)(F)F
InChIKey: GPXMOZNAEBMDJW-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.28, ALogP 3.07, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: IOSSAAYKCDLWII-OUZREKFBSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Compound was measured for its inhibitory activity against Cell division cycle 25B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 778.26, ALogP 6.45, HBA 5, HBD 1, PSA 109.98, QED 0.13
Compound (SMILES): CCCCCCCC(=O)OCCCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: MLYWUDPUFFMOQV-BKUYFWCQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-phorbol 12,13-dibutyrate (PDBU) from protein kinase C alpha with phosphatidylserine
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCc1nc2c(CC)cn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2n1
InChIKey: LASWNZRBIPFGHP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aorta
Measurement: Kd = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 398.47, ALogP 3.55, HBA 7, HBD 1, PSA 89.58, QED 0.47
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: YMJROSIKZXDPLB-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration of compound was determined against hMC1R through displacement of NDP-MSH radioligand using HEK293 cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 838.89, ALogP 0.33, HBA 8, HBD 10, PSA 297.46, QED 0.03