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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
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](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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
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-FTJBHMTQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 654.63, ALogP 6.85, HBA 5, HBD 0, PSA 79.54, QED 0.28
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
InChIKey: ICJWVAKZQXYHBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 alpha-1G subunit expressed in HEK293 cells assessed as calcium current by patch-clamp assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]-mouse MCP1 from CCR2 in mouse peripheral blood monocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
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 XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
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: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
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 XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
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 XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
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(C)(C)OC(=O)n1c(-c2ccc3c(c2)CC(NS(=O)(=O)c2ccccc2)C3)cc2ccccc21
InChIKey: ODJWHQQYADUVIQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of LXRbeta co-transfected in COS7 cells with RXRalpha by reporter transactivation assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 488.61, ALogP 5.54, HBA 5, HBD 1, PSA 77.4, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain 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 = 12400 nM (pChEMBL 4.909999847412109)
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)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: Binding affinity at rat GnRH receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 659.73, ALogP 6.7, HBA 5, HBD 3, PSA 102.59, QED 0.11
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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 KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
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 KSP in human HeLa cells assessed as bipolar spindle formation
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
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 His-tagged KSP motor domain (1 to 369) (unknown origin) assessed as inhibition of microtubule-stimulated KSP ATPase activity preincuabted for 30 mins followed by ATP addition measured after 15 mins by Kinase-Glo assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 65000 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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.38, ALogP 3.46, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(CO)c(O)c1-3
InChIKey: HATGKOHTAYTUSG-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 281.36, ALogP 2.64, HBA 3, HBD 2, PSA 43.7, QED 0.84
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: Displacement of [3H]PGE2 from EP1 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 452.58, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: DADQHECQKQBHAW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 3 receptor expressed in CHOK1 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.81, ALogP 6.55, HBA 6, HBD 2, PSA 82.5, QED 0.23
Compound (SMILES): CC(=O)c1ccc(Cc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCCCC2)cc1
InChIKey: JPIRXQSZJGNFKV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 3 receptor expressed in CHOK1 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human melanocortin 3 receptor expressed in CHOK1 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 405.5 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: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by ELISA-based kinase assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.25, ALogP 2.09, HBA 2, HBD 3, PSA 70.91, QED 0.51
Compound (SMILES): Nc1nc(O)c2ncn(CCCCC(F)(F)P(=O)(O)O)c2n1
InChIKey: JANQQPWTLXUSCD-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrofluorimetric method in presence of 1 mM inorganic phosphate
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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 Phe159Trp mutant using 7-methylguanosine as substrate by spectrophotometric based coupled assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.24, ALogP 1.32, HBA 4, HBD 5, PSA 145.09, QED 0.4
Compound (SMILES): COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc([S+](C)[O-])cc4C)n3C)ccc2c1
InChIKey: BARYYLFEOIUPEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.37, ALogP 3.63, HBA 4, HBD 1, PSA 55.04, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)cn1
InChIKey: IFKWHPAWYJARQJ-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.39, ALogP 2.9, HBA 6, HBD 1, PSA 77.16, QED 0.68
Compound (SMILES): O[C@@H](CNC1CCCCC1)COc1cccc2[nH]ccc12
InChIKey: PITGAFMHSKTZOO-AWEZNQCLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity at human adrenergic beta2 receptor
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 288.39, ALogP 2.83, HBA 3, HBD 3, PSA 57.28, QED 0.77
Compound (SMILES): O[C@@H](CNC12CC3CC(CC(C3)C1)C2)COc1cccc2[nH]ccc12
InChIKey: NILCXRPLMSLFEG-HQHQJUQOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity at human adrenergic beta2 receptor
Measurement: Ki = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 340.47, ALogP 3.47, HBA 3, HBD 3, PSA 57.28, QED 0.75
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-ODRIEIDWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: YXPCHDOWVWAKKP-AZGAKELHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 599.53, ALogP 5.94, HBA 4, HBD 1, PSA 69.88, QED 0.41
Compound (SMILES): CC(C)C[C@H](NCCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: CGANDSYNDFLFKG-RRPNLBNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity at human MC3R
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 592.59, ALogP 4.65, HBA 5, HBD 2, PSA 81.91, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)CCN)c1cccc(F)c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1
InChIKey: AVPONLNZIPJOOI-RRPNLBNLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity at human MC3R
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 620.6, ALogP 4.57, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIKey: OLLQZYNQBYGVCQ-IGYGKHONSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity at human MC3R
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 644.69, ALogP 5.34, HBA 5, HBD 1, PSA 76.2, QED 0.34
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/c1c[nH]cn1
InChIKey: VFBGXTUGODTSPK-BAQGIRSFSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of TLK2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.3, ALogP 2.51, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC
InChIKey: CEQUQTKEVIQAMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse BA/F3 cells assessed as reduction in cell viability after 48 hrs by Cell titre glo-based luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.43, ALogP 4.93, HBA 6, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(-c3cccnc3)cc12
InChIKey: BYVUAJDYENVNAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2(unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
InChIKey: BVHZLDLRNBQWRF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2K in Pam2CSK4-stimulated HEK-293 cells over-expressing TLR2 assessed as IL8 secretion
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 3.4, HBA 5, HBD 2, PSA 79.29, QED 0.77
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: DCTLJGWMHPGCOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.46, ALogP 5.56, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2
InChIKey: GHCZYXUOYFOXIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.46, ALogP 5.27, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): CCN([C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LVRHAAKFXRNPFH-PSWAGMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 545.75, ALogP 4.64, HBA 7, HBD 0, PSA 71.55, QED 0.43
Compound (SMILES): CCN([C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: LVRHAAKFXRNPFH-RQNOJGIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 545.75, ALogP 4.64, HBA 7, HBD 0, PSA 71.55, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: KBDQCTAMVLZQJL-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 557.64, ALogP 4.06, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIKey: KBDQCTAMVLZQJL-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 557.64, ALogP 4.06, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-XOWRYXAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12C(O)C[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KVRXULLNGOYSQO-RNFIBMNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-AFMBGQDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): CO[C@]12CC(O)[C@@]3(C[C@@H]1[C@@H](C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ILSVNVUECQFENV-JHKYCETMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO membrane by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.48, ALogP 1.19, HBA 6, HBD 3, PSA 82.39, QED 0.71
Compound (SMILES): Clc1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: DNXNPMDUDGUXOB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.73, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-LXQNXJGFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity at human MC1 receptor
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3CN(C4CCOCC4)C[C@@H]3c3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1
InChIKey: KHUSEOUYELGLMC-UNRZKBSHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at human MC5 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 539.16, ALogP 4.85, HBA 5, HBD 1, PSA 62.04, QED 0.57
Compound (SMILES): Cc1c(S(=O)(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: AUZUBZUZHSEFBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 507.58, ALogP 4.44, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCC(O)(CC2(C)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccccc1
InChIKey: WKLXPIONPIEMBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.52, ALogP 4.89, HBA 4, HBD 2, PSA 67.15, QED 0.54
Compound (SMILES): CC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: GCRLBLALCUKJDG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.51, ALogP 4.16, HBA 5, HBD 3, PSA 93.17, QED 0.5
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccccc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: RDHOUXJDBGOXKP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transactivation assay
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 486.54, ALogP 4.55, HBA 5, HBD 3, PSA 93.17, QED 0.46
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: QXRNZFWAVGCOCZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 504.53, ALogP 4.69, HBA 5, HBD 3, PSA 93.17, QED 0.41
Compound (SMILES): CCC1(CC(O)(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2N)C(F)(F)F)CCCc2ccccc21
InChIKey: JQWWVWSTEMLGBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 522.52, ALogP 4.83, HBA 5, HBD 3, PSA 93.17, QED 0.39
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(C3CCCC3)CCCc3ccccc32)C(F)(F)F)cnn1-c1ccc(F)cc1F
InChIKey: FLEMAWPZKNFCDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 562.58, ALogP 5.61, HBA 5, HBD 3, PSA 93.17, QED 0.33
Compound (SMILES): C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human mineralocorticoid receptor
Measurement: Ki = 0.494 nM (pChEMBL 9.3100004196167)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
InChIKey: RXFVXOJMNXCVDD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 510.92, ALogP 4.78, HBA 5, HBD 3, PSA 93.17, QED 0.4
Compound (SMILES): C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: NOUXCOKPRXVTDP-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from human androgen receptor expressed in HEK293 cells
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.46, ALogP 4.53, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: NRXSCWKFYGUTJR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 512.48, ALogP 4.13, HBA 6, HBD 3, PSA 102.4, QED 0.39
Compound (SMILES): C[C@@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-HXUWFJFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): C[C@](c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2C1C1CC[C@@]3(CCC(=O)O3)[C@@]1(C)[C@H]1O[C@@H]21
InChIKey: QBIRIYASLUPKQB-CBHLJOAQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: Ki = 29424 nM (pChEMBL 4.53000020980835)
Descriptors: MW 414.5, ALogP 2.98, HBA 6, HBD 0, PSA 82.2, QED 0.48
Compound (SMILES): Cc1cc(C(=O)O)n[nH]1
InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO by kinetic study scintillation proximity assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 126.11, ALogP 0.42, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCCc1cc(C(=O)O)n[nH]1
InChIKey: QYPSYPPSHXDFLV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Inhibition of [3H]-nicotinic acid (20 nM) binding to nicotinic acid receptor in rat spleen membrane.
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 154.17, ALogP 1.06, HBA 2, HBD 2, PSA 65.98, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)O)n[nH]1
InChIKey: CHWXKAHFWLSLOQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at human GPR109b expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 154.17, ALogP 1.23, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): CCCCc1cc(C(=O)O)n[nH]1
InChIKey: ZJTXSGLJNBAMJS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human cloned GPR109a receptor by forskolin-stimulated cAMP production test
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 168.2, ALogP 1.45, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): c1c(-c2nnn[nH]2)n[nH]c1C1CC1
InChIKey: YVHLABWFQBTHDO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 176.18, ALogP 0.47, HBA 4, HBD 2, PSA 83.14, QED 0.7
Compound (SMILES): O=C(NC1CCC(c2ccccc2)CN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: RUEPQTQOKXMCFR-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 515.66, ALogP 4.39, HBA 3, HBD 2, PSA 84.99, QED 0.62
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: TUXVCNZWFXHVRY-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 3821 nM (pChEMBL 5.420000076293945)
Descriptors: MW 528.66, ALogP 3.77, HBA 5, HBD 2, PSA 103.33, QED 0.51
Compound (SMILES): O=C(NC1CC(c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIKey: YOTPJQUOGGWKAG-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor in E10 cells assessed as inhibition of cAMP production
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 527.67, ALogP 4.37, HBA 4, HBD 2, PSA 90.44, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(NCCO)nc(N2CCCC2)n1
InChIKey: AQYDNGDNBIIYOX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 364.84, ALogP 2.28, HBA 8, HBD 3, PSA 95.43, QED 0.69
Compound (SMILES): Cc1cccc(Nc2nc(NCCO)nc(N3CCCC3)n2)c1
InChIKey: DSLSXSSYABXXSB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.39, ALogP 1.93, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): OCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCCC2)n1
InChIKey: XDVVBLXWYYYPSQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.81, ALogP 2.27, HBA 7, HBD 3, PSA 86.2, QED 0.75
Compound (SMILES): CC(C)=CCCC(C)CCO
InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity against rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.27, ALogP 2.75, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YPGNHGMZLLVIHB-UFYCRDLUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BFIKQYQPKFNDJQ-AGRHKRQWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZNHVIJAGMFQGMS-IHPCNDPISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CC[C@H]([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1
InChIKey: SKDRZSHABLSPEY-PSWFKFNGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.42, ALogP 1.22, HBA 3, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): C[C@@H](C1CCC(c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CC[C@](C)(F)C1
InChIKey: BKZNLTGYHSYTIZ-YRJIXQRISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.48, ALogP 4.02, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): C[C@@H](C1CCC(c2cccnc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: DBPRQFOGZMRFRJ-GIOUXUJVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.44, ALogP 3.19, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): C[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: KNWLGOHITUGUED-HKLFFYFNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.47, ALogP 2.83, HBA 5, HBD 1, PSA 76.52, QED 0.87
Compound (SMILES): Nc1ccccc1NC(=O)c1cccnc1
InChIKey: CEZRXCCXPZWXNX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIKey: UQKHQHYWAJFGDY-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.52, ALogP 3.76, HBA 6, HBD 2, PSA 100.79, QED 0.58
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-MHZKCTCGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: ZPWDKZWKUOYOHA-UKSSEWCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.53, ALogP 1.61, HBA 6, HBD 1, PSA 96.83, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-QXGSTGNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: BGSCYJBANJLMBU-LNMJFAINSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): COc1cc([C@H]2CC[C@@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-DACLVMHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): COc1cc([C@H]2CC[C@H]([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CCC(F)(F)C3)CC2)nc(OC)n1
InChIKey: JXNWDCSITWNCHN-USJZOSNVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.53, ALogP 1.67, HBA 7, HBD 1, PSA 110.88, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-FXECBMLZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: ZVYHUXGREFPCKG-CBVHJVASSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 425.5, ALogP 3, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-QXGSTGNESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: JNAZOMVWUGPITI-LNMJFAINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.52, ALogP 1.9, HBA 6, HBD 1, PSA 96.83, QED 0.75
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-XIEOWMODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): CN(C)C(=O)[C@@H]([C@H]1CC[C@H](C2CCc3ncnn3C2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIKey: LWSSLJBOFVYJKZ-JVLJSLFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 in presence of 50 % human serum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 452.55, ALogP 1.55, HBA 6, HBD 1, PSA 97.35, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)O)C2c2ccc(Cl)cc2)c1
InChIKey: NPUZWSRSWJXSIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of Mg2+
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.94, ALogP 4.58, HBA 6, HBD 2, PSA 113.37, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)C2c2cccc(Cl)c2)cc1
InChIKey: UKWMYKCAUUUUCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of Mg2+
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 596.04, ALogP 5.63, HBA 9, HBD 1, PSA 147.78, QED 0.16
Compound (SMILES): COc1cc2ncnc(N3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: ZJOTWAJZHISRRW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 2925 nM (pChEMBL 5.53000020980835)
Descriptors: MW 382.44, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1
InChIKey: QYKHWEFPFAGNEV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.03, ALogP 3.56, HBA 8, HBD 2, PSA 93.28, QED 0.42
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human recombinant SHP1
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 472.71, ALogP 6.06, HBA 3, HBD 3, PSA 77.76, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NO
InChIKey: LHTLDFWBUPYUDR-DUXPYHPUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant Bont/A light chain
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 232.07, ALogP 2.51, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against human thymidine phosphorylase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7