lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: SDXJATDGAWWJQA-LEQGEALCSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 506.51, ALogP 2.45, HBA 9, HBD 6, PSA 165.42, QED 0.22
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
InChIKey: OFCFSGYGIPQRRO-UEHCNWKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.65, ALogP 4.88, HBA 3, HBD 0, PSA 9.72, QED 0.69
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCCC4)CC3)[C@@H]2C1
InChIKey: BKZJNLHLIQDJQK-ZEQKJWHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.66, ALogP 5.41, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCC4)CC3)[C@@H]2C1
InChIKey: RYDOVBNORDTWNV-RCZVLFRGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of deltorphin II binding to human Opioid receptor delta 1
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 395.64, ALogP 5.02, HBA 3, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): O=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FSPDDRAYNYPNIF-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 551.5, ALogP 2.71, HBA 10, HBD 6, PSA 199.92, QED 0.17
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: GPUARNPEQNPVEX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.28, ALogP 2.81, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): NC1=NCCSCC1
InChIKey: VXILVSMPTBRDEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory concentration against Endothelial nitric oxide synthase
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
InChIKey: ZJLFOOWTDISDIO-ZRDIBKRKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration required to inhibit RBL-1 supernatant 5-lipoxygenase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 460.38, ALogP 6.4, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: STPPVJHFCUPUSB-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31214
Assay: Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 495.11, ALogP 6.14, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
InChIKey: DORXFPYAVMERKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Negative logarithm causing 50% receptor occupancy against serotonin transporter
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.41, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
InChIKey: PSFQMRKUJZUIRS-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q9MYM4
Assay: Inhibitory activity was determined against bovine liver beta galactosidase
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of methionine aminopeptidase 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1
InChIKey: JWLITFDJHOZOEK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.32, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): OC1C(O)C2N=C(Nc3ccccc3)OC2C1O
InChIKey: KKMTTWOORXFHAR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against Escherichia coli beta galactosidase
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 250.25, ALogP -0.68, HBA 6, HBD 4, PSA 94.31, QED 0.53
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)OC3CCCC3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: CTBULQFIIOEIHV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 556.53, ALogP 2.81, HBA 9, HBD 6, PSA 182.49, QED 0.15
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C2OC(=O)c3cccc(O)c32)c(O)c1)c1ccc(O)cc1
InChIKey: RHPDVSROMSAMDQ-WOVMLBJDSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 534.52, ALogP 2.48, HBA 10, HBD 6, PSA 174.65, QED 0.27
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(Cc2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: JKBLKEZCQDCPCX-UIDYPRJRSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 536.54, ALogP 2.51, HBA 9, HBD 7, PSA 185.65, QED 0.22
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCNCC2)c1
InChIKey: PNZBIKULWBRCFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Negative logarithm causing 50% receptor occupancy against tachykinin receptor 1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NC1CCCC1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): Cc1c(C(N)C(=O)O)ccc(C(=O)O)c1O
InChIKey: RISZHZAENDJETH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.2, ALogP 0.48, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KPJDEGAKXAUVAC-GWQXNCQPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.52, ALogP 2.44, HBA 9, HBD 6, PSA 182.49, QED 0.19
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: IDYKIRFVJVFVPN-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 489.48, ALogP 3.53, HBA 7, HBD 4, PSA 150.23, QED 0.29
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AOKOQPGMOAIBCE-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.48, ALogP 3.24, HBA 8, HBD 5, PSA 170.46, QED 0.24
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC6 by fluorescence polarization assay
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: AMVCYHOEVISGQB-IPYPFGDCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 400.48, ALogP -0.59, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of [3H]ATRA binding to human Retinoic acid receptor RAR alpha
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): NC1=NCCOCC1
InChIKey: IJBIVIJNRYYPRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): NCCOc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KSHBJCKAAPGSEC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 536.54, ALogP 2.59, HBA 10, HBD 6, PSA 188.64, QED 0.18
Compound (SMILES): N#Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YWAKWJQTOAUQRV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.48, ALogP 3.12, HBA 9, HBD 5, PSA 177.18, QED 0.25
Compound (SMILES): COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: DJAPDSARPFNANQ-LMNIDFBRSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.54, ALogP 2.46, HBA 10, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(O)c2C1=O
InChIKey: XQXBQIWOUJMXAE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 323.39, ALogP 4.44, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: LAKWINYVWJPHQW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 323.39, ALogP 4.44, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCc1cccc(CC)c1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: DEYSQEWYOOUGRZ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibitory activity against aminopeptidase N (APN) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 295.34, ALogP 3.32, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)cc1
InChIKey: DPKWEIZIBQDTFF-STZFKDTASA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: PFORQVNUDXKNNV-ZHZULCJRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1
InChIKey: SNLNBLRAKFOCGE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 621.78, ALogP 5.51, HBA 6, HBD 2, PSA 107.82, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: GJSIQLZDGMIVKC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 606.77, ALogP 4.98, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: MWOOWQMUFWOYRV-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 592.74, ALogP 4.72, HBA 6, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IGSPGKUFVFMXQE-LJWNLINESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 721.85, ALogP -1.17, HBA 8, HBD 9, PSA 285.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVPBPJWOKGRCPR-TUJDOMBOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 791.91, ALogP 0.21, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-MNUOIFNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWOSGQNOKLOKP-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YDQIBTSSHWCIEQ-OHBKMZHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 853.99, ALogP -0.83, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: OMMPHCNBAQGWDC-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.52, ALogP 2.82, HBA 9, HBD 6, PSA 165.42, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEOUPURBSIPXLE-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 711.83, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SCZDZQFTMOOIDO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 592.74, ALogP 6.01, HBA 6, HBD 2, PSA 104.58, QED 0.17
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonistic activity at mGlu2 receptor expressed in CHO cells
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@]1(C(=O)O)C2C(C[C@H]1O)[C@@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-SJFCMNACSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKPIUTPQBDXSRH-KYFHLAJPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 918.07, ALogP 0.72, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHXFKYMOYNWTDU-LJVKMUTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 868.01, ALogP -0.44, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: HFAGTNGCAZYYLZ-OTWHNJEPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.55, ALogP 0.53, HBA 6, HBD 5, PSA 145.86, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PPISUPSPKCHLKT-CUPIEXAXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 812.33, ALogP 1.34, HBA 8, HBD 10, PSA 275.09, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CHNMWUKSZIMHIX-ZYADHFCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC4R)
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 789.94, ALogP 1.63, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): C[C@H](C(=O)O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1.NC(CO)(CO)CO
InChIKey: REIGCLDOOGPMBM-RSAXXLAASA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity towards Cysteinyl leukotriene D4 receptor antagonist in guinea pig lung membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.41, ALogP 5.16, HBA 3, HBD 1, PSA 59.42, QED 0.54
Compound (SMILES): N[C@@]1(C(=O)O)CC2CC1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-JYLBIAAUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): N#CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZDRWLGHFJFKMFH-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 710.8, ALogP -0.48, HBA 8, HBD 10, PSA 289.65, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NTLXAVKHHNPHLL-LJWNLINESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 701.79, ALogP -1.4, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1
InChIKey: VZCIAZMKVAJRCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of PGE-2 production in arachidonic acid-stimulated CHO cells expressing human Prostaglandin G/H synthase 1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.44, ALogP 4.71, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): O=C(O)CNC(=O)C(=O)O
InChIKey: BIMZLRFONYSTPT-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of human recombinant PHD1 expressed in Sf9 cells by time-resolved fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 147.09, ALogP -1.73, HBA 3, HBD 3, PSA 103.7, QED 0.4
Compound (SMILES): NC1C(O)C(O)C(O)C1O
InChIKey: LZCRRHQKPAEPKL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds beta-glucosidase
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 149.15, ALogP -3.23, HBA 5, HBD 5, PSA 106.94, QED 0.25
Compound (SMILES): NC1=NCCCCC1
InChIKey: GTLJSJNKRLFVSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of endothelial nitric oxide synthase
Measurement: IC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PRCMOLNMVBSDRO-LJWNLINESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 753.79, ALogP 0.56, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: WFSGQIXIGIQILN-LVYIWIAJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 598.19, ALogP 7.18, HBA 5, HBD 2, PSA 74.16, QED 0.2
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIKey: OUDWCNZTASZGHL-PKUSAGTQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 588.75, ALogP 6.39, HBA 6, HBD 2, PSA 97.95, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XCXOPMSFLOPCFL-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 727.87, ALogP 0.44, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FZMMHTRNAWCOMM-ORYMTKCHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 727.87, ALogP 0.59, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
InChIKey: HRYLQFBHBWLLLL-AHNJNIBGSA-N
Target: Taste receptor type 2 member 46 (SINGLE PROTEIN), Homo sapiens
UniProt: P59540
Assay: Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 expressed in HEK293T cells co-expressing Galpha16gust44 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 232.32, ALogP 3.55, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
InChIKey: VHYJQKUBUIGDCY-PKUSAGTQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 593.77, ALogP 6.53, HBA 6, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: WJRKWJSQVYFSFK-PKUSAGTQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 607.75, ALogP 6.25, HBA 7, HBD 2, PSA 92.62, QED 0.22
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1
InChIKey: OBVUZKZJWYCTTA-WQBMDMGNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 613.8, ALogP 7.68, HBA 5, HBD 2, PSA 74.16, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: KOKNYEMMHABSGG-CZFCBUMESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 639.8, ALogP 1.52, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CZLALGVBUDRCJM-FWEHEUNISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 714.79, ALogP -1.91, HBA 8, HBD 11, PSA 308.95, QED 0.02
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3c2CCCC3)c(O)c1)c1ccc(O)cc1
InChIKey: KTTKZYWEKGBVIX-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Bos taurus
UniProt: P00517
Assay: Inhibition of cAMP-dependent Protein kinase A (PKA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 532.55, ALogP 2.55, HBA 9, HBD 6, PSA 165.42, QED 0.21
Compound (SMILES): CC(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LWRUHFMBKCOVAZ-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 713.84, ALogP 0.05, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NAEZHDBXDQXCIQ-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 713.84, ALogP 0.2, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CN(C)C(=O)CCSC(SCCC(=O)[O-])c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: XNAYQOBPAXEYLI-AAGWESIMSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro inhibitory activity against Cysteinyl leukotriene D4 receptor from human lung membrane
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIKey: NETSQGRTUNRXEO-XUXIUFHCSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 230.31, ALogP 3.02, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): COCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SOPYHFQNBMKJEU-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 715.82, ALogP -0.96, HBA 8, HBD 9, PSA 277.59, QED 0.03
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c2c(c1CCC(=O)O)CCCC2
InChIKey: QKVUBIOLQLJVKI-WJDWOHSUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 366.42, ALogP 3.41, HBA 3, HBD 3, PSA 91.42, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)CCCC3)C(=O)N2
InChIKey: UYARELCPLIZIEQ-GDNBJRDFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 415.47, ALogP 2.05, HBA 4, HBD 4, PSA 142.35, QED 0.55
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LFXDKGYPGBYESW-RBUKOAKNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of intracellular Calpain-I receptor using intact cell assay system
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.49, ALogP 1.05, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): CSCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VDEUVZJQPRWULE-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 731.88, ALogP -0.24, HBA 8, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NPVNOTIZHSHLKZ-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 818.36, ALogP 1.12, HBA 8, HBD 10, PSA 282.93, QED 0.03
Compound (SMILES): O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)[nH]c2c1CCCC2
InChIKey: WEEGIHLRCOYVPM-GDNBJRDFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Evaluated for inhibitory activity towards p60 c-Src tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.4, ALogP 3.1, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2ccccc2C(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SQKAQIVUMGJDFA-FIBZEHAKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 952.09, ALogP 1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AUPOJQYWSLXSAP-CUPIEXAXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 796.33, ALogP 1.5, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): CC1=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: JAXIKFIDJJLTAT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 575.71, ALogP 5.94, HBA 6, HBD 2, PSA 111.3, QED 0.19
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: BTYBILKFYYEYRM-PKUSAGTQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adrenergic receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 638.77, ALogP 6.44, HBA 8, HBD 2, PSA 126.53, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJRYSELENYTFKR-BBACVFHCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 775.92, ALogP 1.24, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VLXDEFRTAJLNNA-CUPIEXAXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 761.89, ALogP 0.85, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PJDCKQFLLOIVHJ-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 747.86, ALogP 0.92, HBA 7, HBD 10, PSA 265.86, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RQIFYTAAHPOYSP-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: In vitro agonist potency was evaluated in HEK293 cells transfected with human melanocortin receptor (hMC3R)
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 729.84, ALogP -0.62, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1
InChIKey: IJZKZDQFCCDLFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was evaluated for its inhibitory activity towards Protein tyrosine phosphatase of PTP-S2
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 361.49, ALogP 3.77, HBA 5, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Oc1ccc2cc(-c3ccncc3)cnc2c1
InChIKey: NYQMESYHKIIFEI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor tyrosine kinase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69