lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1Br)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: UWHXINJQGWKEJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.31, ALogP 5.24, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LOYIGNDQOZNJNZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3nccn3C)nc1)CC2
InChIKey: IMYAMQUJTALIHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.87, ALogP 3.95, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: LDAQMEGIRPQEFX-VNWNPZMSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1246.23
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3cccnc3)nc1)CC2
InChIKey: YXZKYHZDMQTXNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.86, ALogP 4.61, HBA 4, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Br)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(Br)cc2)C(N)=O)NC1=O
InChIKey: BVMHYIWJEQRHNC-HGYOODBQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1235.14
Compound (SMILES): NCCCCCOC[C@@H]1O[C@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2c[nH]cn2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: OGKLLMOSPWTKLM-RXJKSJGWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration required against human Somatostatin receptor type 2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 668.84, ALogP 6.08, HBA 8, HBD 3, PSA 125.87, QED 0.09
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: JGJZJJQMNAKKDG-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 548.56, ALogP 2.38, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO
InChIKey: VURZBHKGMIEEFK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.4, ALogP 1.62, HBA 6, HBD 3, PSA 124.81, QED 0.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: UGMRVUAZVAXFHK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OPYOHFRGHGDNSJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.34, ALogP -0.29, HBA 6, HBD 2, PSA 133.09, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DBYYJEGRUPLGLD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.36, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CCc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ARAFYPRUPJZLKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displacement of [3H]5-HT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 442.44, ALogP 5.75, HBA 4, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C
InChIKey: ATNNMKHWMHMLHP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.53, ALogP 2.65, HBA 9, HBD 3, PSA 177.41, QED 0.26
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nn1)CC2
InChIKey: NJVYDCOGBBSARM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: In vitro binding affinity at human cloned 5-hydroxytryptamine 2B receptor of HEK293 cells by [3H]5-HT displacement.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.4, ALogP 4.37, HBA 5, HBD 1, PSA 80.24, QED 0.67
Compound (SMILES): O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChIKey: ILROXFQHACCDLA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 362.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1
InChIKey: SSPHDGKJKYUCEM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.54, ALogP 4.69, HBA 6, HBD 1, PSA 88.33, QED 0.5
Compound (SMILES): CC(C)CCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: YEJDKVYILKPNIE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: UEIDNYKZAFHMHU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.62, ALogP 5.76, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: HXMDACXTUFNBFC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 371.49, ALogP 3.95, HBA 5, HBD 1, PSA 62.3, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JMNJYGMAUMANNW-FIXZTSJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate using [3H]- DPDPE as radioligand
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2147.52
Compound (SMILES): CN(CCc1ccccc1)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: MVLVGDKGZLAWDS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.55, ALogP 4.14, HBA 3, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CCCCCCCCc1nc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)no1
InChIKey: YGMWKTPSQYSKCR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.6, ALogP 5.47, HBA 6, HBD 1, PSA 88.33, QED 0.39
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: DIMKSSHEKLGOMG-ZGGNNELSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: DIMKSSHEKLGOMG-ZQSYDISGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1257.25
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.46, ALogP 4.1, HBA 1, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): O=P(O)(O)C(NC1CC1)P(=O)(O)O
InChIKey: UGPXWDIZFKGVEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 231.08, ALogP -0.62, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=P(O)(O)C(NCCCc1ccccc1)P(=O)(O)O
InChIKey: DWGKGCWXCPLGQR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 309.2, ALogP 0.85, HBA 3, HBD 5, PSA 127.09, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.19, ALogP 0.35, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): CC(C)CC(S)C(Cc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: YBIZKEFULFLDEE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 354.58, ALogP 5.48, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): CC(C)(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ASEVWZTXHWQCAK-LIAWXVJMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1189.91
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1)NO
InChIKey: IHPUTEIJIZVYPC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12)NO
InChIKey: UJKQHAYQMMMAEL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: RCGPSTRFXVIUQB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CCN(CC)C(P(=O)(O)O)P(=O)(O)O
InChIKey: CUOTUHGKHSVFHG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 247.12, ALogP -0.03, HBA 3, HBD 4, PSA 118.3, QED 0.5
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): CC(C)C[C@H](N)C(=O)O
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 131.17, ALogP 0.44, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZEQNCEOOAYAQEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.25, ALogP 0.39, HBA 5, HBD 5, PSA 147.76, QED 0.39
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChIKey: RTXOFQZKPXMALH-GHXIOONMSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-QFIUEGLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1361.67
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: QXGFABTWRXRRJN-UUAWHVCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate using [3H]- DPDPE as radioligand
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1282.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NTACCAONUHCRGG-QXKRRTFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate using [3H]- DPDPE as radioligand
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 1324.61
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 149.22, ALogP 2.29, HBA 2, HBD 0, PSA 12.36, QED 0.46
Compound (SMILES): NC(CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]
InChIKey: KSRLIXGNPXAZHD-HAZZGOGXSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: inhibition of DNR efflux (DNR: ? uM) in MDR1-expressing NIH3T3 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: PDOUJSYSARKFTN-CKUVSZACSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1163.82
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LISLABYFWXYBID-TVEITAAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1161.85
Compound (SMILES): Cc1c[nH]c(=O)n(CCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: JSPZPGCXQNWQIL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.4, ALogP 1.75, HBA 6, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CIDXGGKDEWZDBR-ZOOWYRFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate using [3H]- DPDPE as radioligand
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1565.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CIDXGGKDEWZDBR-NGZBXPRISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate using [3H]- DPDPE as radioligand
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 1565.94
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CIDXGGKDEWZDBR-KJSOZXTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate using [3H]- DPDPE as radioligand
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1565.94
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: WZQZATLAVJIUTA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 in rat brain
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 354.58, ALogP 5.64, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CCCCSC(=N)N
InChIKey: BPMPPVUBRPXMNX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 132.23, ALogP 1.41, HBA 2, HBD 2, PSA 49.87, QED 0.35
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DIXVAAXXPLLWSX-UFAWYYINSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1318.38
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: NUXBOPDGSBEUPX-RRBMOYSISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1102.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NO
InChIKey: FEWWJFPIJXNCFE-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 433.36, ALogP 2.31, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: GWQRQVFEMGHPMD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RSMQCSLXBNSQJJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BEKYMPWGANBKBK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOVROQCAJRMPKP-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of marmoset plasma renin, Expressed as IC50
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccccc1)NO
InChIKey: ACSSJLXQNWFMSO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.39, ALogP 1, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-ODNMLFCLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1648.97
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GKZIWHRNKRBEOH-HOTGVXAUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 312.37, ALogP 1.37, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1)NO
InChIKey: ULPVLGUDYQAPPV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O)NO
InChIKey: CRKJGMQLKRTZPW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.26, ALogP 2.3, HBA 7, HBD 3, PSA 150.08, QED 0.33
Compound (SMILES): O=P(O)(O)C(CNc1ccncc1)P(=O)(O)O
InChIKey: PHSBWGJKPMTUGF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SESYXDSEOCRODR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.42, ALogP 1.25, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DMOIDCGAIGWXGJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.38, ALogP 1.14, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1)NO
InChIKey: JMWYGNIQHYKDCH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.4, ALogP 1.35, HBA 7, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CCCCCCC(CCCC)C(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WVPPATHVDSBURI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.3, ALogP 2.76, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NO
InChIKey: NJSIDFBPVWKNNH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 365.37, ALogP 1.29, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: WQMUWTUKVXWONB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 464.64, ALogP 5.87, HBA 5, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F)NO
InChIKey: WYVILPRSBDCCKY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against the Matrix Metalloprotease-8
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.27, ALogP 0.75, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): CCCCCC(C)NC(P(=O)(O)O)P(=O)(O)O
InChIKey: MDNWVNRVBVUNFS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 289.21, ALogP 1.18, HBA 3, HBD 5, PSA 127.09, QED 0.34
Compound (SMILES): O=P(O)(O)C(O)(Cc1c[nH]cn1)P(=O)(O)O
InChIKey: QJYHEVLLGQDDSN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 272.09, ALogP -1.05, HBA 4, HBD 6, PSA 163.97, QED 0.38
Compound (SMILES): COc1ccc(/C=C/c2cc(Cl)cnc2N=C(N)N)cc1
InChIKey: JUNFWXCLWIBPME-GORDUTHDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Ability to inhibit plasmin using human plasmin (quadratech) and Chromozym-PL (boehringer) as substrate
Measurement: Ki = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 302.77, ALogP 2.82, HBA 3, HBD 2, PSA 86.52, QED 0.67
Compound (SMILES): CCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: YNDKGDUUHXQIGS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 436.58, ALogP 5.09, HBA 5, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1nc(CCCC2CCCC2)cs1
InChIKey: UBEDCHWEFAXZEN-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.66, ALogP 6.15, HBA 5, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): CCC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: ODVPKSLIYNODOK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OKJBHYFBFWBWSS-TVEITAAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 3
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1145.4
Compound (SMILES): O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.16, ALogP 1.29, HBA 4, HBD 5, PSA 139.98, QED 0.53
Compound (SMILES): CC(C)CNC(P(=O)(O)O)P(=O)(O)O
InChIKey: QXOMXPKFXOHUSM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 247.12, ALogP -0.13, HBA 3, HBD 5, PSA 127.09, QED 0.43
Compound (SMILES): CCCCCCCCc1csc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: SKAIYDIZVHALMK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.68, ALogP 6.54, HBA 5, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: RUPZRJCPTQGQRU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synthase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.08, ALogP -0.21, HBA 3, HBD 5, PSA 135.29, QED 0.42
Compound (SMILES): CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: LACBURUYQJYAPW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.26, ALogP 1.97, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: GVHAKJDMTSSDKK-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Activity against rat brain Farnesyltransferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCc1ccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)cc1
InChIKey: MPAAOUUFYCEANT-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.5, ALogP 5.18, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2cc(Cl)ccc12
InChIKey: QCZNJMNZZBRTHD-BSYVCWPDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Concentration inhibiting [125I]ChTX (charybdotoxin) binding to N-type potassium channel.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 338.88, ALogP 5.43, HBA 2, HBD 0, PSA 17.29, QED 0.53
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-AXPXABNXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CCc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: AXOUSXBEKHBGLU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.46, ALogP 2.39, HBA 6, HBD 1, PSA 70.57, QED 0.62
Compound (SMILES): Cc1[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)c1C
InChIKey: NJLNPETVWRAQNN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.47, ALogP 2.31, HBA 6, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): Cc1n[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: IGRIBIYYAXAWCQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 427.43, ALogP 1.39, HBA 7, HBD 1, PSA 83.46, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)CCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O)C(=O)O
InChIKey: RHLVQCYCENTGQZ-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 654.72, ALogP 2.79, HBA 7, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCCCN)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: GYUIZHLTJIPAIQ-SKCDSABHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 669.73, ALogP 1.73, HBA 8, HBD 7, PSA 245.53, QED 0.08
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: OFEGIUHAMIWNEU-NQCNTLBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 669.69, ALogP 0.87, HBA 8, HBD 7, PSA 262.6, QED 0.09