lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: BJBXILVBLCBQQY-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3nc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)no3)[C@H](c3ccc(F)cc3C)C2)CC1
InChIKey: BJBXILVBLCBQQY-IZZNHLLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@H](c3noc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: VCENFKCGBAWAEQ-FTJBHMTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](c3noc(C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)[C@H](c3ccc(F)cc3C)C2)CC1
InChIKey: VCENFKCGBAWAEQ-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]SP from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): O=C1Nc2ccc(Br)cc2C12NN=C(c1ccccc1)S2
InChIKey: RRBYYBWDUNSVAW-UHFFFAOYSA-N
Target: Long-chain fatty acid transport protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14975
Assay: Inhibition of FATP2 in human HepG2 cells assessed as decrease in fatty acid transport after 5 mins by trypan blue dye based fluorescence quenching method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.24, ALogP 3.25, HBA 4, HBD 2, PSA 53.49, QED 0.82
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.39, ALogP 3.05, HBA 4, HBD 2, PSA 53.49, QED 0.9
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2
InChIKey: KZYQYZPANJVPPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 3.36, HBA 4, HBD 2, PSA 53.49, QED 0.89
Compound (SMILES): CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1
InChIKey: GSGVDKOCBKBMGG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.45, ALogP 3.82, HBA 7, HBD 2, PSA 92.98, QED 0.35
Compound (SMILES): CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1
InChIKey: HBXVEQHRTCDTPV-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 353.45, ALogP 3.45, HBA 5, HBD 2, PSA 62.72, QED 0.88
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccccc23)cc1
InChIKey: ABCUGGKORKLYBH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 401.49, ALogP 4.09, HBA 5, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(Cc2ccccc2)c2ccc(C)cc23)cc1
InChIKey: OYDZMCCYUDYFHU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 415.52, ALogP 4.4, HBA 5, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): COc1ccc(C2=NNC3(S2)C(=O)N(c2ccccc2C)c2ccc(C)cc23)cc1
InChIKey: DPMMJDFRISXTPA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS4
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 415.52, ALogP 4.84, HBA 5, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1
InChIKey: ODYAQBDIXCVKAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.41, ALogP 5.16, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIKey: QVXCZTNUVKNCGU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human Cav3.2 expressed in tsA-201 cells by patch clamp electrophysiology
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): O=C(O)[C@H](C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CJWPNMMSQZADAG-GFPUREGVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 expressed in THP1 cells assessed as MCP1-induced calcium flux
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.57, ALogP 5.17, HBA 3, HBD 2, PSA 76.64, QED 0.34
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(Cl)c[nH]c2c1)c1ccc(-n2ccccc2=O)cc1
InChIKey: PMRPPULYFDNTHJ-XZOQPEGZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 488.98, ALogP 4.44, HBA 4, HBD 3, PSA 95.99, QED 0.39
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1
InChIKey: QCPYHSAHOYXXQK-DLBZAZTESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 441.94, ALogP 3.63, HBA 5, HBD 2, PSA 80.2, QED 0.63
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: RTMFXQXENIODOP-PIBDYAPNSA-N
Target: Recombining binding protein suppressor of hairless (SINGLE PROTEIN), Homo sapiens
UniProt: Q06330
Assay: Transactivation Assay: The Notch-CBF1 (C-promoter binding factor I) cell based transactivation assay is based on the ability of the released Notch intracellular domain fragments (NICDs) to function as transcription factors in conjunction with CBF1 and other nuclear factors. Luciferase assays were used to measure the antagonism of Notch-CBF1 transcriptional activity. HeLa cervical cancer cells are transiently co-transfected with pCDNA3.1/Hygro plasmids containing truncated Notch 1, Notch 2, Notch 3, or Notch 4 receptors and a PGL3 luciferase reporter vector containing 4 copies of CBF1 binding site. The cells were then tested for Notch-CBF1 activity in the absence or presence of test compounds. HeLa cells, maintained in DMEM (high glucose with HEPES), 1× glutamine/penicillin/streptomycin and 10% Fetal Bovine serum, were transiently transfected in a T175 Flask (4.5×106 cells/flask) using the Monster Transfection Kit (Minis #MIR2906) according to manufacturers specifications.
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 462.59, ALogP 3.51, HBA 4, HBD 2, PSA 104.86, QED 0.6
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1
InChIKey: FIUKRBJFYYATCX-DLBZAZTESA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.97, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(C2(CN3CCCC3)CC2)cc1
InChIKey: GSQQRIKCCGDNLT-VQTJNVASSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.05, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1
InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.51, ALogP 2.7, HBA 6, HBD 1, PSA 110.76, QED 0.63
Compound (SMILES): CC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YVGUPZPDDUYAMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 1008 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 3.86, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: CNMHUHSHOVUXGS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XESIYKHUDOXYHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.5, ALogP 3.49, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: XHGVOFUYLQFSIW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 421.54, ALogP 5.15, HBA 3, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1
InChIKey: DMVZSSRQHPZHFZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.6, ALogP 5.77, HBA 3, HBD 0, PSA 38.13, QED 0.39
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
InChIKey: TXWOTCVSUZXJMH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 403.53, ALogP 4.05, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: WYYHNVBQKJKEOX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.54, ALogP 3.27, HBA 6, HBD 0, PSA 73.66, QED 0.52
Compound (SMILES): CC(c1ccccc1)n1ccnc1C1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: JXUWRZZEVUREMV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.57, ALogP 5.71, HBA 3, HBD 0, PSA 38.13, QED 0.4
Compound (SMILES): COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: QNBATKVAWDUJBE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 479.58, ALogP 4.94, HBA 5, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: IDNSINQXOXDMHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.5, ALogP 4.47, HBA 4, HBD 0, PSA 47.36, QED 0.65
Compound (SMILES): CCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: MYVZSNZLGIJIOS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 403.53, ALogP 4.86, HBA 4, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CC(C)C[C@H](O)NC(=O)C1(C(=O)N[C@H]2N=C(c3ccc(C(F)(F)F)cc3)c3ccccc3N(C)C2=O)CCC1
InChIKey: FUSBMRJPBQTQFI-JTHBVZDNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated beta amyloid production in NIH3T3 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 544.57, ALogP 3.61, HBA 5, HBD 3, PSA 111.1, QED 0.37
Compound (SMILES): CCCCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: AYZIEZVCYWKWBL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 417.55, ALogP 5.25, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): CC(C)OC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: LFIFXAGOMGUFLO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.53, ALogP 4.86, HBA 4, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C(OC1CCCCC1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: PUWQRUKUNAWTMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 443.59, ALogP 5.78, HBA 4, HBD 0, PSA 47.36, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SVTNFNAXOFWCDX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.55, ALogP 5.25, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: BCRXLZJWBFEGPG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.57, ALogP 5.65, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
InChIKey: AZPCCLQAOVOOKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.53, ALogP 5.03, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: ODJWHQQYADUVIQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha LBD by HTRF cofactor peptide recruitment assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.61, ALogP 5.54, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(OC)c2)CC1
InChIKey: JFTAXZGFKWLKGO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 419.53, ALogP 4.48, HBA 5, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(OC)cc2)CC1
InChIKey: GQSKSRBQNNHZCY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.53, ALogP 4.48, HBA 5, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(F)c2)CC1
InChIKey: XYMHPEZKUBNUAB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 407.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(O)cc2)CC1
InChIKey: KPOBZMXBVODHGB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 405.5, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC#N)cc2)cc2ccccc21
InChIKey: DJJZHQMUPSIXOU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor transfected in COS7 cells after 16 hrs by reporter transactivation assay
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 346.43, ALogP 5.55, HBA 4, HBD 0, PSA 55.02, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: LJZHXWZDNFILOV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.54, ALogP 4.26, HBA 6, HBD 0, PSA 73.66, QED 0.53
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2-c2ccc3ccccc3c2C)CC1
InChIKey: BFPGOVZCJLJTRX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from cloned human kappa opioid receptor
Measurement: Ki = 3116 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.56, ALogP 5.87, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)O)cc2)cc2ccccc21
InChIKey: MKCFFUAMLVRSKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor transfected in COS7 cells after 16 hrs by reporter transactivation assay
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 365.43, ALogP 5.11, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(N)=O)cc2)cc2ccccc21
InChIKey: UGGWFWBEVUZUOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor transfected in COS7 cells after 16 hrs by reporter transactivation assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.45, ALogP 4.51, HBA 4, HBD 1, PSA 74.32, QED 0.74
Compound (SMILES): N#CCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1
InChIKey: QTTITSQRAWWOBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor transfected in COS7 cells after 16 hrs by reporter transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.42, ALogP 5.45, HBA 3, HBD 0, PSA 45.79, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C2CCCC2)CC3)c1
InChIKey: NENDTQVPHSVAAD-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Displacement of [125I]-Tyr5, DLeu6, NMeLeu7, Pro-N-Et-GnRH from cloned rat GnRHR
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 484.69, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C2C(C)(C)C2(C)C)CC3)c1
InChIKey: XHUMTSAYRBZEAT-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 512.74, ALogP 6.2, HBA 3, HBD 2, PSA 61.02, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)c1
InChIKey: DBZQPMXYZLHNKR-RPFINBQBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 550.79, ALogP 6.73, HBA 3, HBD 2, PSA 61.02, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2)CC3)c1
InChIKey: RMDOWFPCWOIZRT-RUZDIDTESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.69, ALogP 5.76, HBA 3, HBD 2, PSA 61.02, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2F)CC3)c1
InChIKey: QXKNGZFHGKLHEL-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.68, ALogP 5.9, HBA 3, HBD 2, PSA 61.02, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
InChIKey: BZCXIZMEVHKXDT-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 574.69, ALogP 6.78, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: FHCADJVYXDSHBL-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 592.68, ALogP 6.91, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCC2CCOCC2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
InChIKey: QBZQELMSTKBNER-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 581.72, ALogP 6.95, HBA 3, HBD 2, PSA 57.36, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4nccnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: BCMJQNQMYZULNM-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 643.73, ALogP 7.46, HBA 4, HBD 2, PSA 73.91, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4[nH]nnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: UJMDOABXIASWGO-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 632.71, ALogP 6.79, HBA 4, HBD 3, PSA 89.7, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2cnc4[nH]nnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: YUIAPOXITJAXSN-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 633.69, ALogP 6.19, HBA 5, HBD 3, PSA 102.59, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2cc4nn[nH]c4cc2F)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PJKGFUZNPWBLJQ-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 650.7, ALogP 6.93, HBA 4, HBD 3, PSA 89.7, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: JIISZZHGLCYZHX-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 659.73, ALogP 6.7, HBA 5, HBD 3, PSA 102.59, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)nc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PXZALGIVSWJEFU-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 660.72, ALogP 6.09, HBA 6, HBD 3, PSA 115.48, QED 0.12
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-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 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: QAINHNNAIDVCEZ-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 72.55, QED 0.56
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WUMHPVXOKHPCMF-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 microtubule-stimulated ATPase activity
Measurement: IC50 = 116.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.48, ALogP 5.14, HBA 3, HBD 2, PSA 63.32, QED 0.51
Compound (SMILES): O=C(O)CCCc1ccccc1
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 164.2, ALogP 2.09, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(C)c1O)C[C@H]3N(C)CC2
InChIKey: UHYZEOGGPBAXJR-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(C)c(O)c1-3
InChIKey: UBCLTXIFVDEQLA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.44, ALogP 4.24, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HATGKOHTAYTUSG-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 281.36, ALogP 2.64, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HPYHWVGULBZELQ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 309.41, ALogP 3.42, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): Cc1cc(SC/C=C\C(C#Cc2ccccc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: RNMYQCPIRFZQRK-YVMONPNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.45, ALogP 6.7, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): COc1ccc(C#CC(/C=C\CSc2ccc(OCC(=O)O)c(C)c2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: MAIMCUBAFTYMHJ-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.68, ALogP 7.62, HBA 4, HBD 1, PSA 55.76, QED 0.13
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccc(CO)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: XXTRCNLVPZDFHU-IHWYPQMZSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 521.41, ALogP 5.48, HBA 4, HBD 2, PSA 75.99, QED 0.29
Compound (SMILES): Cc1cc(OC/C=C\C(C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIKey: TURWXHMBZBAIQB-HYXAFXHYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 514.42, ALogP 4.28, HBA 5, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(C(C#Cc3ccccc3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)cc2)s1
InChIKey: MRZRYOVVYAXTGY-TWGQIWQCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.64, ALogP 7.27, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cc1cc2cc(C(C#Cc3ccc(C)s3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
InChIKey: GZCUEFCZRAEUJI-PLNGDYQASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 486.59, ALogP 6.65, HBA 5, HBD 1, PSA 68.9, QED 0.22
Compound (SMILES): Cc1cc2cc(C(C#Cc3ccc(F)cc3)/C=C\COc3ccc(OCC(=O)O)c(C)c3)ccc2o1
InChIKey: RGZNWICQQCVNCS-ARJAWSKDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.52, ALogP 6.42, HBA 4, HBD 1, PSA 68.9, QED 0.23
Compound (SMILES): Cc1cc(OC/C=C\C(C#Cc2ccccc2)c2cnc3ccccc3c2)ccc1OCC(=O)O
InChIKey: HPUWYJPKESVYFE-XFFZJAGNSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.53, ALogP 5.78, HBA 4, HBD 1, PSA 68.65, QED 0.27
Compound (SMILES): Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)no1
InChIKey: CMZSPRCDLFLVMB-JTQLQIEISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 67300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 310.35, ALogP -0.09, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: YRUZAGCDGLFCFF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 370.43, ALogP 0.85, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: LMBLHCKLSLNRMW-NSHDSACASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 352.44, ALogP 0.9, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2C)cc1
InChIKey: DMKVKQGBIAMDHG-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 457, ALogP 4.51, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C(=O)c1ncon1
InChIKey: SQFZVFRBKRWUGQ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.42, ALogP 1.99, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BVZAJOYDXJRMGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1noc(C(C)(C)C)n1
InChIKey: BJEJUJCBJOADQF-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.43, ALogP 1.88, HBA 6, HBD 1, PSA 88.33, QED 0.83
Compound (SMILES): CCc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PTOGJJGDUQXBMS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor expressed in CHO cells receptor by NFTA reporter gene assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.63, ALogP 4.13, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCc1ccccc1N(Cc1nnc(Cc2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(C)cc1
InChIKey: YVLOEICBTZELAN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human recombinant EP1 receptor expressed in CHO cell membrane
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.59, ALogP 4.94, HBA 6, HBD 0, PSA 85.53, QED 0.34
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(-c2ccc(F)cc2)n1
InChIKey: KUMMPBZADJJURH-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 374.42, ALogP 2.44, HBA 6, HBD 1, PSA 88.33, QED 0.81
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C2(C)CCCCC2)n1
InChIKey: SXIQXONEHUAAII-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 376.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CSCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LQUNZWSJQHKNBW-ZBUUCQELSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 390.51, ALogP 2.02, HBA 7, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LNDZIFCFUWGUBW-OCABNYQQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.47, ALogP 2.11, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: CXGYZUHRSDOJIS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 559.8, ALogP 7.39, HBA 6, HBD 1, PSA 70.47, QED 0.21
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: AXOWQXJUIMEKIY-PGPWEFTKSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 390.46, ALogP 2.06, HBA 6, HBD 1, PSA 88.33, QED 0.77
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC23CC4CC(CC(C4)C2)C3)o1
InChIKey: LOTAXMAWUANZFQ-ZBUUCQELSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 408.45, ALogP 2.36, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC23CC4CC(CC(O)(C4)C2)C3)o1
InChIKey: GGHFNPCZASOTRB-BKAUGGETSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.47, ALogP 1.23, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): CCC(C)(C)c1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)C)o1
InChIKey: NGSJNRVSCQGXDF-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 368.45, ALogP 2.27, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: DADQHECQKQBHAW-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 1 receptor expressed in CHOK1 cells
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 574.81, ALogP 6.55, HBA 6, HBD 2, PSA 82.5, QED 0.23
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: PYNDPZWNELBVRJ-NSHDSACASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.44, ALogP 1.93, HBA 6, HBD 1, PSA 88.33, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2nnc(C(=O)[C@@H]3CCCN3C(=O)CNC(C)(C)C)o2)c(C)c1
InChIKey: GVACWCVJCLRYJG-INIZCTEOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 398.51, ALogP 3.22, HBA 6, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C2CCCCC2)o1
InChIKey: ZKCCTJATTAIMKL-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 380.46, ALogP 2.63, HBA 6, HBD 1, PSA 88.33, QED 0.79
Compound (SMILES): CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C2(C)CCCCC2)o1
InChIKey: FUBPVAQFPHIDBI-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 < 390 nM (pChEMBL 6.408999919891357)
Descriptors: MW 376.5, ALogP 2.85, HBA 6, HBD 1, PSA 88.33, QED 0.8
Compound (SMILES): Cc1nnc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)CO)o1
InChIKey: IMBLOQHQQSRBSR-JTQLQIEISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 310.35, ALogP -0.09, HBA 7, HBD 2, PSA 108.56, QED 0.71
Compound (SMILES): CC(C)(CO)NCC(=O)N1CCC[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: JAWWAXWVCGDCRL-NSHDSACASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.44, ALogP 0.9, HBA 7, HBD 2, PSA 108.56, QED 0.73
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C(=O)c1nnc(C(C)(C)C)o1
InChIKey: BZVRQLZAQWLPMV-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.51, ALogP 3.24, HBA 6, HBD 1, PSA 88.33, QED 0.65
Compound (SMILES): CC(=O)c1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: JPIRXQSZJGNFKV-UHFFFAOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 1 receptor expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 558.81, ALogP 7.24, HBA 5, HBD 0, PSA 58.44, QED 0.2
Compound (SMILES): COc1ccc(C(=O)c2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: SXYITQIOONIMPP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 4 receptor expressed in CHOK1 cells
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 560.78, ALogP 6.69, HBA 6, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): O=C1Nc2ccc(O)cc2/C1=C/c1ccc[nH]1
InChIKey: SCHFNRDBLZXSFE-WDZFZDKYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 226.24, ALogP 2.21, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: ZYTRQJFBKVMEAK-XFFZJAGNSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 225.25, ALogP 2.09, HBA 2, HBD 3, PSA 70.91, QED 0.51
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1
InChIKey: XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 409.57, ALogP 3.58, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 337.22, ALogP 1.05, HBA 7, HBD 4, PSA 147.38, QED 0.45
Compound (SMILES): Nc1nc2c(CCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OISKFAFOKMNXNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of bovine PNP Phe200Trp mutant using 7-methylguanosine as substrate by spectrophotometric based coupled assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): Nc1nc2c(CCCCCC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: OUWQMLDMMGTQER-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf PNP in presence of 1 mM phosphate
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 350.26, ALogP 1.71, HBA 4, HBD 5, PSA 145.09, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.59, ALogP 6.02, HBA 5, HBD 0, PSA 63, QED 0.3
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: VMMSXEPJIRGODV-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.38, ALogP 3.49, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): N[C@H]1CN(c2cc(-c3cccc(F)c3)ncn2)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: XDQKNXBLASGZHN-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant DPP2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.37, ALogP 3.63, HBA 4, HBD 1, PSA 55.04, QED 0.55