lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VISGIBRPWASVGY-FCHUYYIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): CCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: HJBNEXUPHCOXDH-YPJRHXLCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 2938 nM (pChEMBL 5.53000020980835)
Descriptors: MW 328.89, ALogP 4.96, HBA 2, HBD 1, PSA 29.26, QED 0.81
Compound (SMILES): OCC1NC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-YGDHRDKVSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZJF9
Assay: Inhibitory activity against alpha-galactosidase from rat epididymis.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human Delta opioid receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XHPRSCKHNNCQRZ-IXDOHACOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease (MMP-3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.46, ALogP 0.88, HBA 5, HBD 5, PSA 141.75, QED 0.35
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1C2
InChIKey: SSPWSCFMVXPMNL-RQZCQDPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCCC1
InChIKey: QBEOUWADPJEABY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 266.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCCC1C
InChIKey: CTBVDSCFQQJTBU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 266.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@@H](C)C1
InChIKey: XWESKOHENXWEAX-SNVBAGLBSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): CC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: REJPFBIOPFMJLO-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 566.66, ALogP -0.45, HBA 7, HBD 6, PSA 182.96, QED 0.19
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-QIFDKBNDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 3911 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(-c3ccccc3)cc2)nc1-c1ccc(Cl)cc1
InChIKey: NHRSCEHQIGPJDS-ISLYRVAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 495.07, ALogP 7.5, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(Cl)cc1
InChIKey: PYNXKEWZLPXUBE-BUHFOSPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 433, ALogP 6.14, HBA 4, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
InChIKey: GWWLWDURRGNSRS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 4.71, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(c2ncccn2)CC1
InChIKey: KNABRPZFQMNHQG-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 331.38, ALogP 1.45, HBA 7, HBD 0, PSA 84.47, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCOCC1
InChIKey: MJPJIPUOEWMXBJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 254.29, ALogP 1.17, HBA 5, HBD 0, PSA 64.68, QED 0.75
Compound (SMILES): NCC#Cc1ccccc1
InChIKey: DEHHYUARFKIUDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 131.18, ALogP 1, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human NK3R expressed in CHO cells assessed as potentiation of senktide-induced effect
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 841.99, ALogP -0.02, HBA 10, HBD 8, PSA 283.5, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WGEKOVQGZROQRH-ISWDJSIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 951.16, ALogP -1.91, HBA 11, HBD 10, PSA 331.5, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WVQGRIDUVVDDMZ-IMEMCKAMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 964.25, ALogP 0.92, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(Br)cc3)CC2)CC1
InChIKey: ZVCMZXYHBQKEGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 483.49, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCSCC1
InChIKey: NYZIQADSGMWFHP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 270.35, ALogP 1.89, HBA 5, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): CCCCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: PYVYQSFRPHLGSU-KXNJDZORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 370.97, ALogP 6.13, HBA 2, HBD 1, PSA 29.26, QED 0.54
Compound (SMILES): CCCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: JQEVLYWMVMKITJ-JTGIGXABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at human opioid receptor kappa 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.31 nM
Measurement: Ki = 2993 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.94, ALogP 5.74, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCCCCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WWIIPPGDXFNDIN-AKHKZFQHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 950.22, ALogP 0.53, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: NCFCVGUQIMTNNB-XLIVJYPCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 922.17, ALogP -0.25, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: SSIDUVXUKRWKSN-CCEZHUSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 5.94, HBA 4, HBD 1, PSA 59.06, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: IJCQDLHWIZVIEL-VNQPRFMTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease (MMP-3)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.45, ALogP 0.28, HBA 6, HBD 5, PSA 154.64, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: IZXUUZALWPDAHH-FOCLMDBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 463.54, ALogP 5.8, HBA 6, HBD 1, PSA 102.2, QED 0.28
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: VYOSNJGEQJEGOS-BUHFOSPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.59, ALogP 4.19, HBA 6, HBD 1, PSA 93.2, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1=O)C(N)=O
InChIKey: ISLCYSSGWCRYTB-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): N#Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: ZWHYSDIHLNCMHG-FOCLMDBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 443.55, ALogP 5.76, HBA 5, HBD 1, PSA 82.85, QED 0.41
Compound (SMILES): CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: NAOVXPYJAFBIBC-FMQUCBEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.65, ALogP 7.23, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: OLCYMKSEROAQAM-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was determined using [d-Ser2, Leu5, Thr6] enkephalin (DSLET) as the radioligand.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 568.68, ALogP -0.42, HBA 7, HBD 6, PSA 196.95, QED 0.17
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1
InChIKey: AGRCNVHPMXKQRD-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 415.5, ALogP 4.69, HBA 6, HBD 1, PSA 102.2, QED 0.45
Compound (SMILES): O=S(=O)(/C=C/c1ccc(-c2ccccc2)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OENXQRNTTYKFMY-QZQOTICOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.64, ALogP 7.56, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): COC(=O)c1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIKey: HFFMZEZZMZXCMC-WUKNDPDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 476.58, ALogP 5.68, HBA 6, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: GODAADHOVFGQSP-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 453.42, ALogP 6.48, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: YHFHCHRNEQQBCG-ISLYRVAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.07, ALogP 7.5, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1
InChIKey: YMTGCYFDOUHFBJ-ZHACJKMWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.95, ALogP 6.11, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): C[N+]1(C)CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2.[I-]
InChIKey: PUEDZOLPBZTYDQ-UNUAAEKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.47, ALogP 3.93, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity of compound to human peroxisome proliferator-activated receptor gamma was determined by competitive binding assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-LBPRGKRZSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIKey: TUTOEKVFOVDKCV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor RAR alpha transcriptional activation
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.44, ALogP 5.13, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21
InChIKey: BCKLKOYFMACAMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor RAR alpha transcriptional activation
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 403.43, ALogP 4.97, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory potency against Cell division cycle 25 degree C
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: VRHOBXXCNBZJRX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human PPARalpha expressed in CHO-K1 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: JYKTYQLAXRWNPF-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 599.69, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.24
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSGFDJRPCOJARA-SBNLOKMTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.44, ALogP 1.78, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: AZCBEWVFZCGQLB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 626.8, ALogP 6.97, HBA 4, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IJRNFQWYGRIIJZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human vasopressin V2 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.6, ALogP 4.49, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: XMILWEOSKUGJJX-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.42, ALogP 1.22, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)ccc21
InChIKey: WTKJHVPWANEVRO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor RAR alpha transcriptional activation
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.43, ALogP 5.26, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1
InChIKey: MJLHALWWIZZOGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.31, ALogP 2.03, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: NORGAKNCZQAZKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.79, ALogP 4.05, HBA 5, HBD 2, PSA 63.36, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: CRPBEXXXEBUOEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.45, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XRESPDQVPMSLGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: YOZNRICYONRPFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12
InChIKey: ITEOYMDBIKROSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 460.33, ALogP 4.56, HBA 5, HBD 2, PSA 63.81, QED 0.2
Compound (SMILES): Cc1cc2nc(OCC/N=C(\S)Nc3ccc(Br)cn3)c3cccn3c2cc1C
InChIKey: KFMGHZLWRUNPSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.4, ALogP 5.04, HBA 5, HBD 2, PSA 63.81, QED 0.19
Compound (SMILES): NC(=O)c1cccnc1
InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 122.13, ALogP 0.18, HBA 2, HBD 1, PSA 55.98, QED 0.58
Compound (SMILES): CN1CC[C@]2(c3cccc(O)c3)Cc3ccccc3C[C@]2(C)C1
InChIKey: POUJDAQKDOGDRQ-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [35S]GTP-gamma-S, binding in Guinea pig Caudate stimulated by the opioid receptor agonist Mu-DAMGO
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 307.44, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): N[C@@H](c1cccc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: JQJQPLYCAMQPAS-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 2923 nM (pChEMBL 5.53000020980835)
Descriptors: MW 346.45, ALogP 4.69, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): S=C(NCCOc1nc2cc(Cl)ccc2n2cccc12)Nc1ccc(Br)cn1
InChIKey: RFZUCSKCTHWLOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.79, ALogP 4.66, HBA 5, HBD 2, PSA 63.48, QED 0.32
Compound (SMILES): O=c1c2cccn2c2cccc(F)c2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: CAGLBGYLRFBUID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: IFTKERBYCONAST-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at Gal4-LBD fused RXRgamma (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.11, ALogP 4.36, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Compound was tested for inhibition of Coagulation factor X
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C[C@]12Cc3ccccc3C[C@@]1(c1cccc(O)c1)CCN(CCc1ccccc1)C2
InChIKey: ITGNKLZJCRMFGA-VSGBNLITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [35S]GTP-gamma-S, binding in Guinea pig Caudate stimulated by the opioid receptor agonist Mu-DAMGO
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.56, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCSC(=N)NCCC[C@H](N)C(=O)O
InChIKey: VVWWTGBEFOMQTM-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 219.31, ALogP 0.46, HBA 4, HBD 4, PSA 99.2, QED 0.3
Compound (SMILES): O=c1c2cccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: XULBSRLCPNINGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 442.34, ALogP 3.4, HBA 5, HBD 2, PSA 63.36, QED 0.47
Compound (SMILES): O=c1n(CCNC(=S)Nc2ccc(Br)cn2)c2ccccc2c2ccnn12
InChIKey: GNOWWFBDFYHLSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 443.33, ALogP 2.79, HBA 6, HBD 2, PSA 76.25, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: LXWNTLBMNCXRQN-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation in presence of 10 % serum for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 216.21, ALogP 3.19, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=c1c2cccn2c2c(F)cc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: WMPFAYZWJLDESC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution Y181I
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.32, ALogP 4.09, HBA 5, HBD 2, PSA 63.69, QED 0.26
Compound (SMILES): C=CCC(=N)NCCC[C@H](N)C(=O)O
InChIKey: LMDRHVQXMBGSGU-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition constant measured after 5 mins
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 199.25, ALogP 0.32, HBA 3, HBD 4, PSA 99.2, QED 0.21
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1
InChIKey: QZKGUNQLVFEEBA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: RJVCIMWGQYPKEF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): O=c1c2cccn2c2ccc(F)cc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: RASMUIBDADGVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CSC(=N)NCCC[C@H](N)C(=O)O
InChIKey: NGVMVBQRKZPFLB-YFKPBYRVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against neuronal nitric oxide synthase (nNOS)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 205.28, ALogP 0.07, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: AOMXURITGZJPKB-ZETCQYMHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 216.28, ALogP -0.3, HBA 3, HBD 5, PSA 111.23, QED 0.23
Compound (SMILES): O=c1c2cccn2c2c(F)cccc2n1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: ZBBQEKIXWQOPJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution V106A
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.33, ALogP 3.95, HBA 5, HBD 2, PSA 63.69, QED 0.28
Compound (SMILES): CC(=N)Nc1cccc(CN)c1
InChIKey: XPQAJKGBNGGGQF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): CCN(CC)C(=S)[S-].[Na+]
InChIKey: IOEJYZSZYUROLN-UHFFFAOYSA-M
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse recombinant carbonic anhydrase 13-catalyzed CO2 hydration by stopped flow assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 149.28, ALogP 1.54, HBA 1, HBD 1, PSA 3.24, QED 0.47
Compound (SMILES): CC(=N)NCc1cccc(CN)c1
InChIKey: RODUKNYOEVZQPR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): N=C(N)SCCc1cccc(CCSC(=N)N)c1
InChIKey: YEUSLPIIQGZHQB-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ORVQAEPSSZSIJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibitory activity against bovine coagulation factor X expressed as dissociation constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.8, ALogP 5.49, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1
InChIKey: XWESKOHENXWEAX-JTQLQIEISA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Compound was tested to inhibit pancreatic lipase (PL)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 2.57, HBA 4, HBD 0, PSA 55.45, QED 0.78
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: SZJFJGZFMAHLID-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 2709 nM (pChEMBL 5.570000171661377)
Descriptors: MW 431.79, ALogP 6.51, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): N[C@@H](c1cc(F)cc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: SUUJWXLFHRQIRQ-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 9533 nM (pChEMBL 5.019999980926514)
Descriptors: MW 364.44, ALogP 4.83, HBA 2, HBD 1, PSA 29.26, QED 0.7
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: RKLNXNIBPFCLCX-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 342.49, ALogP 4.86, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(F)c1)c1cccc(F)c1
InChIKey: NDHIHCJLIOJISG-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 4787 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.88, ALogP 5.48, HBA 2, HBD 1, PSA 29.26, QED 0.62
Compound (SMILES): Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1F
InChIKey: WRBMJDRZZULRBX-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.48, ALogP 5, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): N[C@@H](c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLFWNCLVUNBYAS-NSOVKSMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 7722 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.56, ALogP 6.34, HBA 3, HBD 1, PSA 38.49, QED 0.38
Compound (SMILES): N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-FGZHOGPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 3312 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
InChIKey: ONNOFKFOZAJDHT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.46, ALogP 4.5, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1N2C1CN2CCC1CC2
InChIKey: JCBQCKFFSPGEDY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.44, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): N[C@@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: VLYDOPDGRZIDMW-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 8344 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): N[C@@H](c1cccc(C(F)(F)F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: GAEAFMJGLPCGOT-VXKWHMMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 6088 nM (pChEMBL 5.21999979019165)
Descriptors: MW 396.46, ALogP 5.57, HBA 2, HBD 1, PSA 29.26, QED 0.61
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-AKQSQHNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 8819 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): Cc1cc2c(cc1C(=O)c1cccc(C(=O)O)c1)C(C)(C)CCC2(C)C
InChIKey: GLVGHPNCCBMWFS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: LAGUWJUZJRIYRI-UFYCRDLUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin(FIIa)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.66, ALogP 0.91, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): Cc1cc2c(cc1C(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XJSNHTMGLPUJFA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 350.5, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C
InChIKey: KNVNYVWRFXGLRO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 176 nM (pChEMBL 6.75)
Descriptors: MW 348.49, ALogP 5.96, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-GJGLBJJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 11240 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): CCCCC(c1cc(F)cc(F)c1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: MIVIAMQRVRLGHV-AKQSQHNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human opioid receptor delta 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.8 nM
Measurement: Ki = 9372 nM (pChEMBL 5.03000020980835)
Descriptors: MW 378.89, ALogP 5.62, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CO1)C(C)(C)CCC2(C)C
InChIKey: DAUWSBRWCVRVRP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.49, ALogP 5.32, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cc3)CC1)C(C)(C)CCC2(C)C
InChIKey: IQIDRTFMVGFIEL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to bind directly to Retinoic acid receptor RXR-alpha was evaluated in a competitive binding assay.
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 362.51, ALogP 6.12, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-SVRRBLITSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Histamine H4 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68