lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c([C@@H]2[C@H](C)[C@@H](C)[C@H]2c2cc(OC)c(OC)cc2OC)cc1OC
InChIKey: WCERJEZPIONOJU-LHEXPUQLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.51, ALogP 4.89, HBA 6, HBD 0, PSA 55.38, QED 0.61
Compound (SMILES): Fc1ccc(-c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccncc2)cc1
InChIKey: YOFQALFMYOUGSF-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 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): N=C(N)c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: MYPSYCRELCNXMW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.54, ALogP 3.6, HBA 5, HBD 4, PSA 152.02, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-c2ncsc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GKKGZTBPIJGYTJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 477.57, ALogP 3.66, HBA 6, HBD 4, PSA 152.02, QED 0.25
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: ZIRPNTIMTLOHIL-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 252.29, ALogP 4.19, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): Clc1ccc(-c2ccc(-c3ccncc3)[nH]2)cc1
InChIKey: XPWZPRGVSSXETH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cccc(C2=C(Nc3cccc(O)c3)C(=O)NC2=O)c1
InChIKey: GWBKUWJEWLWOTH-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): Fc1ccc(-c2cc(-c3ccccc3)[nH]c2-c2ccncc2)cc1
InChIKey: GFHBMDLZPIDPHI-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(C3CCCCC3)[nH]c2-c2ccncc2)cc1
InChIKey: KVOWJSITTRQRSW-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.41, ALogP 5.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): CCCOc1c(NC(=O)N(C)O)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: INTBCVQSXXPZPS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.55, ALogP 4.96, HBA 8, HBD 2, PSA 107.95, QED 0.36
Compound (SMILES): CCCOc1c(NC(=O)NO)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: MWHGHQWTNUKKLX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 476.53, ALogP 4.61, HBA 8, HBD 3, PSA 116.74, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2ccc(O)cc2)CC1
InChIKey: PEWCXBPTRJHDGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.48, ALogP 3.58, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(O)c2)C(=O)NC1=O
InChIKey: HFIYFKUCCHWYDX-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 310.31, ALogP 1.88, HBA 5, HBD 3, PSA 87.66, QED 0.75
Compound (SMILES): CCCOc1c(NC(=O)N(O)Cc2ccccc2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: GODQIDMDYBTWQN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 566.65, ALogP 6.53, HBA 8, HBD 2, PSA 107.95, QED 0.19
Compound (SMILES): CCCOc1c(NC(=O)N(O)C2CCCCC2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: QCHIKUDBAALGIC-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 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 558.67, ALogP 6.66, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: APPWRAFBZLNNIZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(C4CCCCC4)cc3)n2)cc1
InChIKey: VZUNCTCGDYWBLP-AREMUKBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 531.64, ALogP 4.35, HBA 7, HBD 2, PSA 127.07, QED 0.33
Compound (SMILES): CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(N(CC)C(=O)N(O)CC)c1OCCC
InChIKey: BWUAWUAJDLYDIQ-DNQXCXABSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 560.69, ALogP 6.54, HBA 8, HBD 1, PSA 99.16, QED 0.21
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: LIOGBRNAEJMZBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.73, ALogP 4.1, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): C/C(C#Cc1ccc(Cl)c(Cl)c1)=C\CO/N=C1\CN2CCC1C2
InChIKey: VTEJZMXBJRKXDX-YWSKEXGGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 349.26, ALogP 4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: YXILDSPXTJTSFQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.78, ALogP 4.57, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: RQHFYLDVMMJFGB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 518.61, ALogP 5.73, HBA 8, HBD 2, PSA 107.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): CCCOc1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: LAVFRHVGDMNZAT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.34, ALogP 7.51, HBA 2, HBD 1, PSA 37.91, QED 0.35
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: MHSKRZAFVKHGJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCC3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UUCRTNYYUCNASU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 336.87, ALogP 6.44, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: WOTBMMLGQCLKIC-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 = 3032 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.8, ALogP 5.52, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1
InChIKey: QTACMYONLNKRHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 470.96, ALogP 4.25, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CO)cc1
InChIKey: SPWCOUHLAQVNDQ-JTQLQIEISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 293.33, ALogP -1.98, HBA 5, HBD 6, PSA 154.32, QED 0.25
Compound (SMILES): Cc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)n2)cc1
InChIKey: LIECXDHTIYQPFE-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 463.52, ALogP 2.61, HBA 7, HBD 2, PSA 127.07, QED 0.41
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: LHTMZOJLNGMCKG-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.53, ALogP 3.13, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): C/C(C#Cc1ccc(Cl)cc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: WIEJREPGMVWDKC-XNSDCXBGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 314.82, ALogP 3.35, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/N=C(\NC(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SUVOSQNAWGJSJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.36, ALogP 5.21, HBA 3, HBD 1, PSA 57.06, QED 0.44
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UPCAIRKRFXQRRM-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.47, ALogP 2.75, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GIBUMTYNNVDCKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 466.99, ALogP 4.42, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): N=C(N)c1cccc(-c2[nH]c(O)nc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: YZNNVFVHNZKXQW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 476.52, ALogP 2.63, HBA 6, HBD 6, PSA 188.04, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1
InChIKey: OBJPHIOAHHIJPG-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.17, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: DVIJGAWVVKJCSM-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.52, ALogP 3.73, HBA 3, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: XUFIACFPXOFBTM-SMFDUERQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 294.4, ALogP 3, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd > 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): O=C(NO)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QFYHJFQVDPPYCL-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.51, ALogP 3.23, HBA 4, HBD 4, PSA 111.29, QED 0.26
Compound (SMILES): Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1.O=C(O)C(F)(F)F
InChIKey: ADVUGYIPARDEJB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 475.53, ALogP 3.5, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GHGSVSGSARKTIK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.5, ALogP 1.51, HBA 8, HBD 4, PSA 182.73, QED 0.25
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O
InChIKey: PABOXSDDWFGULW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.63, ALogP 5.06, HBA 5, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2ccccc2O)CC1
InChIKey: GWSVWAFZLGWAGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 368.48, ALogP 3.58, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-FQEVSTJZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DAGYTGGBYWXSKA-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.49, ALogP 3.81, HBA 3, HBD 3, PSA 99.26, QED 0.42
Compound (SMILES): N=C(N)c1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: KXQAXFHBXYOEDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: HPGXTAJCHMDIDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.55, ALogP 2.94, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NO)c1ccc(-c2ccccc2)cc1
InChIKey: ISEJBTOGHVVSRR-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.41, ALogP 3.2, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JCVQIVPQLBSAML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 470.96, ALogP 4.25, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: OQJBKNJQDYHFTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 452.97, ALogP 4.11, HBA 4, HBD 1, PSA 74.13, QED 0.48
Compound (SMILES): Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)s1.O=C(O)C(F)(F)F
InChIKey: MJPRHOCGAAJSMO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 491.6, ALogP 3.97, HBA 6, HBD 4, PSA 152.02, QED 0.24
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: MNXRSQQNTIAYRK-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.63, ALogP 5.35, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1
InChIKey: CKNBSSMNQGLXEA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 372.76, ALogP 2.53, HBA 5, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: HZDGIIPDZBKNTD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.28
Compound (SMILES): CSc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PYBSFQAXDAATMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 360.46, ALogP 6.27, HBA 2, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): COc1ccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)cc1
InChIKey: PLKSEXHMPNQHEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccccc1Cl)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YHEFFMMBNKEYRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MCYVKBDOPICHID-ZZIIXHQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 501.44, ALogP 5.1, HBA 3, HBD 0, PSA 65.34, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)CCC(CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro agonist binding affinity was determined by displacing the [3H]N-propylnorapomorphine ([3H]NPA) in rat striatal Dopamine receptor D2
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Fc1ccc(-c2cc[nH]c2-c2ccncc2)cc1
InChIKey: RRGXAHXPWSPEEU-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 238.26, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C/C(C#Cc1cccs1)=C/CO/N=C1/CN2CCC1C2
InChIKey: LRFVMXXZMDZDJC-FZYISYSWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 286.4, ALogP 2.75, HBA 4, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: UABQVGRYOFOCJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor by the displacement of [3H]-8-OH-DPAT] in human recombinant receptors in mammalian cell
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HCJDEWFWSLGINJ-ZZIIXHQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd > 31.62 nM (pChEMBL 7.5)
Descriptors: MW 484.98, ALogP 4.59, HBA 3, HBD 0, PSA 65.34, QED 0.4
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CCC21
InChIKey: XFJSSDHKIXXJLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro agonist binding affinity was determined by displacing the [3H]N-propylnorapomorphine ([3H]NPA) in rat striatal Dopamine receptor D2
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2)CC1)c1ccccc1O
InChIKey: LKLABFZLXIKXEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 352.48, ALogP 3.96, HBA 4, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1
InChIKey: ZMQMSFHTPLCGRT-HXUWFJFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.54, ALogP 3.51, HBA 6, HBD 3, PSA 142.4, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: DIYSOYKZARVATO-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 495.54, ALogP 3.51, HBA 6, HBD 3, PSA 142.4, QED 0.2
Compound (SMILES): C/C(C#Cc1cccs1)=C\CO/N=C1\CN2CCC1C2
InChIKey: LRFVMXXZMDZDJC-GCKKDZAUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 286.4, ALogP 2.75, HBA 4, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): C/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JXUCAZVXNNKWLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity towards cannabinoid receptor 1 expressed as [3H]Arachidonic acid release in CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: HAEIZFMEOGTXJF-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.46, ALogP 2.78, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1C
InChIKey: JZZWLDBKEAHJDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.37, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CN1c2cc3c(cc2CCC1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: MRXBSJZWWYDSFJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.35, ALogP 3.72, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1O
InChIKey: DCUQGGIBGKLOAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.48, ALogP 4.98, HBA 4, HBD 1, PSA 43.78, QED 0.48
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: INTQROPTEPGCAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-559440 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 449.77, ALogP 5.63, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccn2)CC1)c1ccccc1O
InChIKey: MZZKPCVBDUNXJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.47, ALogP 3.35, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): O=C(CCCCCN1CCN(C2CCCCC2)CC1)c1ccccc1O
InChIKey: KQYLEVUJMZFNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 358.53, ALogP 4.09, HBA 4, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): C/C(C#Cc1cccs1)=C/CO/N=C1\CN2CCC1C2
InChIKey: LRFVMXXZMDZDJC-RLUAEEPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 286.4, ALogP 2.75, HBA 4, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CCC2C3)cc1OC
InChIKey: IXFZALYIIGAARV-WKAHCCPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 340.42, ALogP 2.71, HBA 5, HBD 0, PSA 43.29, QED 0.47
Compound (SMILES): C/C(C#Cc1ccccc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: FYVBKGRFGASYCS-QNNPSDNZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 280.37, ALogP 2.69, HBA 3, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)c1ccccc1O
InChIKey: XTVUWQYVAXTENN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 392.5, ALogP 3.83, HBA 5, HBD 2, PSA 72.46, QED 0.45
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)c1ccccc1O
InChIKey: IJRJELSAFPXXEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): CCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIKey: TWOSZZZGHRJMJC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 532.63, ALogP 6.13, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: FGYWYFYJBJBYQH-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.5, ALogP 3.07, HBA 4, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): N=C(N)c1cccc(-n2ccnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: IDEWSENZDBNOAO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.52, ALogP 2.72, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1cccc(-c2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JKWAJCKGEDJGID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 470.55, ALogP 4.2, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CN[C@@H]1Cc2cccc3ncn(c23)C1
InChIKey: BGMDLAIZBKXVQQ-SECBINFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 187.25, ALogP 1.18, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2ccccc2O)CC1
InChIKey: ZHFGREAGGSZHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.5, ALogP 3.97, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): C1=C(c2ccccc2)CC[C@@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro agonist binding affinity was determined by displacing the [3H]N-propylnorapomorphine ([3H]NPA) in rat striatal Dopamine receptor D2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): CCCNC(=O)N(O)c1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OCCC)c1OCCC
InChIKey: KBAHSRMFGKKDMA-DHIUTWEWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 546.66, ALogP 6.2, HBA 8, HBD 2, PSA 107.95, QED 0.21
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CCC2C3)cc1
InChIKey: GZKRTTMTYORGJF-VGWMENCHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): CN1CCN(CCCCCC(=O)c2ccccc2O)CC1
InChIKey: VTVVIEGXSWSFPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 290.41, ALogP 2.38, HBA 4, HBD 1, PSA 43.78, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)c2ccc(O)cc2)CC1
InChIKey: QVYMFVMRXWDCCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.5, ALogP 3.97, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): CN(C)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: GYEMKOUGMLMNRE-SECBINFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 217.27, ALogP 1.23, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): CN(C)[C@@H]1Cc2cccc3ncn(c23)C1
InChIKey: SHTKKIRPSYJFRO-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Dopamine receptor D3 by displacement of [3H](+)-7-OH-DPAT.
Measurement: Ki = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 201.27, ALogP 1.52, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QSUCCHXYMZTHEG-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): COc1ccc2onc(N3CCN(CCCCCC(=O)c4ccccc4O)CC3)c2c1
InChIKey: BLJLFJSNEJZSQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.51, ALogP 4.11, HBA 7, HBD 1, PSA 79.04, QED 0.41
Compound (SMILES): CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(N(CC)C(=O)N(C)O)c1OCCC
InChIKey: UPHCJDBGBFEYAD-DHIUTWEWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 546.66, ALogP 6.15, HBA 8, HBD 1, PSA 99.16, QED 0.24
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: FKQVAZSXAKKXRL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 1678 nM (pChEMBL 5.78000020980835)
Descriptors: MW 322.33, ALogP 4.59, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N/C(=C(/OC(C)=O)C(=O)OC)C(C)C
InChIKey: HTZHCXXTTZUZAA-IEYMRNNSSA-N
Target: S-formylglutathione hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: Q9GJT2
Assay: Tested for inhibition of substrate hydrolysis in the presence of porcine kidney esterase at a concentration of 9 uM
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 554.6, ALogP -0.34, HBA 10, HBD 3, PSA 186.51, QED 0.12
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2\CN3CCC2C3)cc1
InChIKey: GZKRTTMTYORGJF-QDBJPTASSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonistic efficacy in human m2 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.4, ALogP 2.7, HBA 4, HBD 0, PSA 34.06, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VDNHZANZWRQIMI-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.39, ALogP 5.56, HBA 2, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c2-c2ccncc2)cc1
InChIKey: SWIPDZUQVCOFTP-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 383.25, ALogP 6.86, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YIZSZHVXFHAUCR-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of Ki-Ras
Measurement: EC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 509.65, ALogP 5.27, HBA 6, HBD 0, PSA 74.39, QED 0.48
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
InChIKey: ALODTGZPEZGVDL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 3277 nM (pChEMBL 5.489999771118164)
Descriptors: MW 324.35, ALogP 4.08, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: NXCIXCPIWIDEJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): O=C(CCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: SRHNYUXLRPKDLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 379.46, ALogP 3.71, HBA 6, HBD 1, PSA 69.81, QED 0.5
Compound (SMILES): O=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: NXHKMBHNFYBTMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.43, ALogP 3.32, HBA 6, HBD 1, PSA 69.81, QED 0.68
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OKLASKXZKFHVBH-XMMPIXPASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.51, ALogP 3.54, HBA 3, HBD 3, PSA 99.26, QED 0.4