lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]c(=O)n(CC(C)(C)CN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: GRHNWNVQLGTXTE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): O=c1[nH]cc(F)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: BVVTZMMHKZWLED-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.39, ALogP 1.97, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): O=C1CCNC(=O)N1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: UOHTVECYVGDMIO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 432.42, ALogP 2.22, HBA 5, HBD 1, PSA 65.12, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: LOSOVXONSYGDJN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.47, ALogP 2.84, HBA 6, HBD 1, PSA 70.57, QED 0.58
Compound (SMILES): COc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: KYBQSIXBWBXIFN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 460.43, ALogP 1.84, HBA 7, HBD 1, PSA 79.8, QED 0.61
Compound (SMILES): O=c1[nH]cc(CO)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: SDHKUGRGWQZRIK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.43, ALogP 1.32, HBA 7, HBD 2, PSA 90.8, QED 0.58
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity tested against Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): Nc1nc(N)c(N=O)c(=O)[nH]1
InChIKey: HVMRLFSFHWCUCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 155.12, ALogP -0.67, HBA 6, HBD 3, PSA 127.22, QED 0.46
Compound (SMILES): O=c1cc[nH]c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: UZNAGRGAFAEPBA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 430.4, ALogP 1.83, HBA 6, HBD 1, PSA 70.57, QED 0.68
Compound (SMILES): Cc1cn(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c(=O)[nH]c1=O
InChIKey: IMRAKTMELIHZOK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): CCCCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: PYXYFGGRQRQVKE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.57, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): CCCCCCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: ICWHYWPMIOVVKL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.52, ALogP 4.35, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: WAUNCDQDEMAMGB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 401.53, ALogP 4.14, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: RKIRUNUDHJGEGW-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 539.7, ALogP 4.45, HBA 6, HBD 5, PSA 132.45, QED 0.18
Compound (SMILES): CCCCCCCCNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: NCXAJNHFWXKRON-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.59, ALogP 4.92, HBA 3, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): Cc1cc(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c(=O)[nH]1
InChIKey: QPOJVLKZPPBFKN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.43, ALogP 2.14, HBA 6, HBD 1, PSA 70.57, QED 0.66
Compound (SMILES): NCC(=O)NCC(=O)O
InChIKey: YMAWOPBAYDPSLA-UHFFFAOYSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 132.12, ALogP -1.85, HBA 3, HBD 3, PSA 92.42, QED 0.42
Compound (SMILES): Cc1c[nH]c(=O)n(CC2(CN3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)c1=O
InChIKey: ALXPTLNJYZORDB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.48, ALogP 2.39, HBA 6, HBD 1, PSA 70.57, QED 0.7
Compound (SMILES): CCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: QFSCWFIQHIDETA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.56, ALogP 4.48, HBA 3, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): CNC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: RWKCTZZBGCWHCD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.4, ALogP 2.19, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): CN(C)c1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: HJESDLDLPTXZBL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 473.47, ALogP 1.9, HBA 7, HBD 1, PSA 73.81, QED 0.59
Compound (SMILES): CCCCCCCCc1csc(N(C)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: NICNBEWVHFQQFR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.67, ALogP 6.61, HBA 5, HBD 1, PSA 62.3, QED 0.31
Compound (SMILES): O=c1[nH]cc(Cl)c(=O)n1CCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: WFGBZCWEOLNNPQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 464.85, ALogP 2.48, HBA 6, HBD 1, PSA 70.57, QED 0.64
Compound (SMILES): C[C@]1(O)C(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C(=O)N[C@H]1O
InChIKey: CFECXSNWRXZHNR-QFBILLFUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 478.44, ALogP 0.9, HBA 7, HBD 3, PSA 105.58, QED 0.5
Compound (SMILES): CCCCCCCCN(C)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: LUBDEAGTLSVIAU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.61, ALogP 5.26, HBA 3, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCCCCCCCc1csc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1
InChIKey: KETXQKATKDHLAH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 443.64, ALogP 6.59, HBA 5, HBD 2, PSA 71.09, QED 0.31
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-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 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3)[nH]c2n(CCC)c1=S
InChIKey: JHVFLPCAJIBEML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.48, ALogP 3.21, HBA 7, HBD 2, PSA 102.14, QED 0.56
Compound (SMILES): CCCCCCCCc1cnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)o1
InChIKey: DFFJRFOVPUGAIZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 453.61, ALogP 6.07, HBA 5, HBD 1, PSA 75.44, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)c1
InChIKey: NSZJGTWPTVGGMS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.64, ALogP 6.69, HBA 3, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1
InChIKey: QHOIUYGROPIQLD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.66, ALogP 7.08, HBA 3, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CC1
InChIKey: RHBKARCWDMDZOJ-YARKZXGKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.5, ALogP 3.81, HBA 4, HBD 1, PSA 42.15, QED 0.91
Compound (SMILES): Nc1nc2cc3c(cc2s1)C(=O)[C@@H]1C2CCCC[C@]32CCN1CC1CCC1
InChIKey: TWEQNWYNTADICN-ORDHDVHWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.55, ALogP 4.38, HBA 5, HBD 1, PSA 59.22, QED 0.84
Compound (SMILES): CCCCCCc1ccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)nc1
InChIKey: KZUJCSPPJKPBDV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.59, ALogP 5.7, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)c1
InChIKey: QOXWNWQGQNMZLR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.61, ALogP 6.3, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCN2c1cccc(CCCC2CCCC2)n1
InChIKey: KJBYOLPMFLIWTF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 461.63, ALogP 6.09, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CCCCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: MFYRCDPCSJZMAX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.65, ALogP 6.48, HBA 4, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): CCCCCCc1cccc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: WBTMIQSFAXDMPJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro binding affinity towards cloned human beta-2 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.59, ALogP 5.7, HBA 4, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: FSNNWMONNMKYTQ-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 704.75, ALogP 1.03, HBA 9, HBD 6, PSA 253.65, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WGRDTCQSCXOTES-YTFOTSKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by microplate reader analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.65, ALogP 0.24, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Metabolic Measurements: Glucose in tail blood was measured using a glucometer (One-Touch Basic; Lifescan, CA). For glucose tolerance tests (GTTs), mice were fasted for 10 hours and then injected with 20% D-glucose (2 mg/g body weight) and the blood glucose was monitored immediately before and at 15, 30, 60 and 120 mins following the injection. For insulin tolerance tests (ITTs), 4-h fasted animals were given insulin (0.75 mU/g) and blood glucose was measured immediately before and at 30, 60 and 120 minutes postinjection. Serum insulin, cholesterol, triglycerides (Stanbio Labs, TX), BDNF (Abnova), IGF1 and IGFBPs (R&D Systems) were determined by enzyme-linked immunosorbent assay.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: RHYFMOCFCFUTNH-GZNVFMSSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro binding affinity in whole cells for Grb2 SH2 domain
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 688.76, ALogP 4.11, HBA 5, HBD 6, PSA 187.92, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: LBUZYNYSEBMSDQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in in surface plasmon resonance (SPR) method
Measurement: IC50  80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 737.75, ALogP 1.56, HBA 7, HBD 8, PSA 254.32, QED 0.06
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-XGAFWQRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): FC(F)(F)C(Cl)Br
InChIKey: BCQZXOMGPXTTIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.38, ALogP 2.51, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-RVWIWJKTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2)CC1)C(=O)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIKey: PHAJWHZJGVUZRT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory activity against rat butyrylcholinesterase enzyme (BuChE)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 490.67, ALogP 5.03, HBA 4, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: WSTYNZDAOAEEKG-GWJSGULQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 420.59, ALogP 6.42, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA1 receptor expressed in HEK293T cells assessed as induction of beta-arrestin-2 recruitment after 15 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-TYKWCNGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-XUTJKUGGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): CCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)c(=O)n2Cc1cc(OC)ccc1OC
InChIKey: ISVPBNDGLYUPNV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Functional antagonism against ETA receptor in rat aortic rings expressed as pA2 value
Measurement: Kd = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.52, ALogP 4.84, HBA 7, HBD 1, PSA 96.22, QED 0.36
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): Oc1ccc2c3c1O[C@H]1Cc4c([nH]c5ccccc45)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HQLZRENSDIGHBJ-YDOBTQPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu-opioid receptor in guinea pig brain membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 398.51, ALogP 4.25, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Phosphodiesterase 3A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9XSW7
Assay: Inhibition of phosphodiesterase 3 (PDE3) from porcine platelets, range 31.8-60.7
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CNCCC(Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): C[C@H]1[C@H]2Cc3cc4sc(N)nc4cc3[C@]1(C)CCN2CC1CCC1
InChIKey: DARNEFFTPDYZKR-LCIZUOBNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of Chinese hamster ovary membrane
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 341.52, ALogP 4.2, HBA 4, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LCAWNFIFMLXZPQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I] alpha bungarotoxin from rat alpha7 nACh receptor expressed in rat hippocampal membrane preincubated for 30 mins followed by radioligand addition by gamma counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Oc1nc2ccccc2n1CCCN1CCC(Cc2ccc(F)cc2)CC1
InChIKey: UXHLMDWIXZZQFP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: In vitro inhibition of NMDA responses at NR1A/2C receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 4.23, HBA 4, HBD 1, PSA 41.29, QED 0.71
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: SMNXJEBYPOVRHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in HIV-1 mutant resistant to TIBO(L100I) strain
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 328.78, ALogP 2.14, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CC)c1)NC(C)=O
InChIKey: NXIFQDCSZVPVLT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 511.58, ALogP 3.05, HBA 5, HBD 4, PSA 153.11, QED 0.25
Compound (SMILES): CCc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIKey: QYYXITIZXRMPSZ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Choristoneura fumiferana
UniProt: O77240
Assay: Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.5, ALogP 4.46, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]cytisine from alpha7 nAChR (unknown origin)
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: YDWCAPCMYPCFNI-CUBQBAPOSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 654.98, ALogP 4.08, HBA 5, HBD 3, PSA 136.76, QED 0.3
Compound (SMILES): O=P(O)(O)C(O)(CCNCCCCc1ccccc1)P(=O)(O)O
InChIKey: JDIWTTKIIXYWHP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.28, ALogP 0.99, HBA 4, HBD 6, PSA 147.32, QED 0.26
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)NC1=O
InChIKey: NVRCIDVDOATWMU-PZBKDITISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1127.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WTCGFNGKABLMFK-JDPFVKLISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1149.41
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-UNVLAMQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for kappa opioid receptor in presence of 120 mM NaCl and 50 micro M Gpp(NH)p
Measurement: Ki = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1
InChIKey: RTBPRRSADWSXAD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.56, ALogP 2.38, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIKey: SILYLRSFWCVUFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O
InChIKey: OEAFYMDEEMRBOS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: PBCRELBKGRVORN-DFVFADGESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1244.55
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: NUBKAVGOKIBUDW-DZDBGDIESA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1203.51
Compound (SMILES): CN(CCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: CCUVTLJATBXQHJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.28, ALogP 0.94, HBA 4, HBD 5, PSA 138.53, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: IYEVXJPUTMBOTO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: UTVAYVOWTJFEEU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: SKADGQGCAOBKKC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 577.6, ALogP 2.11, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1)NO
InChIKey: HGCCQMHYESJBML-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 598.02, ALogP 2.45, HBA 9, HBD 4, PSA 205.12, QED 0.15
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1)NO
InChIKey: XCCIACQOXSWRJQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 581.56, ALogP 1.94, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: CSPDSJARPZQPMQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 563.57, ALogP 1.8, HBA 9, HBD 4, PSA 205.12, QED 0.16
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChIKey: XXNASZAYANFLID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
InChIKey: DNTYYKAZXNGNBX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 302.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.12, ALogP 0.23, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: CMAZOTLBTNGGSS-TVEITAAYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1145.4
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)CNC1=O
InChIKey: URGHEMXGVHHWOC-DBUBICOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1135.39
Compound (SMILES): CN(CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: GSOPCSRILKZIPB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.25, ALogP 0.55, HBA 4, HBD 5, PSA 138.53, QED 0.43
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: RGDPJPMKLABBRX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 583, ALogP 3.03, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: XXEIFBVIMQQYBX-HGYOODBQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-JYHYLWLUSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: DFKGFOFSEQICAI-RRBMOYSISA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1102.3
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Br)ccc32)cn1
InChIKey: UYDOGWHFDKBYAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]methylspiperone from human cloned 5HT2A receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.29, ALogP 4.93, HBA 4, HBD 1, PSA 67.35, QED 0.65
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: YDCLZJDJJGSFJZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.55, ALogP 2.52, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-PEYLTSRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WEACEEZKOJLZFG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.42, ALogP 1.31, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ONOMIQQPBDQZDA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 562.58, ALogP 2.69, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: IEOHWJDYASQEDI-KZAQOHHGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(I)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)NC1=O
InChIKey: IEZYVOCMWNRGPA-HGYOODBQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1329.14