lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: PWEVQXOSGNAHIQ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.53, ALogP 5.75, HBA 7, HBD 1, PSA 87.96, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: OVNJVYZXVSMONK-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate by fluorescence plate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.98, ALogP 5.38, HBA 7, HBD 1, PSA 87.96, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(-c4cnn(C)c4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: AOYIAMTYZLMCGR-CQSZACIVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full lungth PLK3 by SPA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.98, ALogP 5.38, HBA 7, HBD 1, PSA 87.96, QED 0.36
Compound (SMILES): Cc1nc2nc(N3CCSCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: QHCFSEJTDJDSGH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.35, ALogP 3.42, HBA 7, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): Cc1nc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: NSZFTWFJCLUHDQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.41, ALogP 3.92, HBA 8, HBD 1, PSA 101.88, QED 0.59
Compound (SMILES): Cc1nc2nc(N3CCNCC3)nn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: IAWOEQFYWINZNN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.29, ALogP 2.27, HBA 7, HBD 2, PSA 84.37, QED 0.71
Compound (SMILES): Cc1nc2nccn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: BAFHWLWTSRRYMX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.18, ALogP 3.47, HBA 4, HBD 1, PSA 56.21, QED 0.79
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: MMKVMFVAFDJNGK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.28, ALogP 5.14, HBA 4, HBD 1, PSA 56.21, QED 0.53
Compound (SMILES): N#Cc1nc(-c2cccc(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: SVWRKHLUMWWOKF-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 288.23, ALogP 3.52, HBA 3, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: MDCJAGCSGKNBKZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 318.26, ALogP 3.52, HBA 4, HBD 1, PSA 74.59, QED 0.78
Compound (SMILES): CCOc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: YLCWNSOATBNCRX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 332.29, ALogP 3.91, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): N#Cc1nc(-c2ccc(OCCO)c(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: XFRQPGFEYYYCRM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.28, ALogP 2.89, HBA 5, HBD 2, PSA 94.82, QED 0.76
Compound (SMILES): CCCOc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: AAIAIAXTLDUXPE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.31, ALogP 4.3, HBA 4, HBD 1, PSA 74.59, QED 0.76
Compound (SMILES): N#Cc1nc(-c2ccc(OCCCO)c(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: QQAYZRPIXPBGKY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 362.31, ALogP 3.28, HBA 5, HBD 2, PSA 94.82, QED 0.68
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(F)cc1
InChIKey: SHYQIINEJDWGKP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.45, ALogP 2.52, HBA 4, HBD 4, PSA 107.53, QED 0.53
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc(F)c1
InChIKey: IHAVMPJHKUSNNX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.45, ALogP 2.52, HBA 4, HBD 4, PSA 107.53, QED 0.53
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1F
InChIKey: UJYIXSPZBKODCQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.45, ALogP 2.52, HBA 4, HBD 4, PSA 107.53, QED 0.53
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc(Cl)cc1
InChIKey: PKTFVWVPBJEAML-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.9, ALogP 3.04, HBA 4, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O
InChIKey: SYNDQCRDGGCQRZ-VXLYETTFSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 ~ 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 322.32, ALogP 2.72, HBA 5, HBD 4, PSA 102.15, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(I)c2)CCCCC1
InChIKey: NMVADCDYVIVWHB-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 542.41, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: QJBDADQASJTUQI-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.57, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): C=C(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: DRMYJMOXBWLRAA-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.58, ALogP 4.86, HBA 3, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): CCCN1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: UXEYDVOBHLUZOF-NFQUHZNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 421.42, ALogP 2.96, HBA 5, HBD 0, PSA 73.64, QED 0.7
Compound (SMILES): CCC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: CKQWOVZXFONCOW-NFQUHZNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.4, ALogP 2.48, HBA 5, HBD 0, PSA 90.71, QED 0.67
Compound (SMILES): CC(C)C(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HXVBPMLYSDSRJY-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 449.43, ALogP 2.73, HBA 5, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): C[C@]12CN(C(=O)C3CC3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: GCBWXGNQAJQNCP-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.41, ALogP 2.48, HBA 5, HBD 0, PSA 90.71, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIKey: IYURSDXIIDEYKP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.42, ALogP 3.25, HBA 6, HBD 2, PSA 92.79, QED 0.53
Compound (SMILES): N#Cc1cccc(N2C(=O)C3(CCN(C(=O)Nc4cc(F)cc(F)c4)CC3)C2c2ccccn2)c1
InChIKey: HFAPBMCMVMGMST-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 473.48, ALogP 4.63, HBA 4, HBD 1, PSA 89.33, QED 0.56
Compound (SMILES): C[C@]12CN(C(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: AJRVMZYALQDOAT-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 483.45, ALogP 3.39, HBA 5, HBD 0, PSA 90.71, QED 0.61
Compound (SMILES): CC(C)NC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: KDQDMEVDEGBBLP-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 464.44, ALogP 2.66, HBA 5, HBD 1, PSA 102.74, QED 0.68
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: VMFJKKWMZTTYNT-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.46, ALogP 3.78, HBA 5, HBD 1, PSA 102.74, QED 0.64
Compound (SMILES): CCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: AKDBCKQNGDIJOS-LOHFZDIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.4, ALogP 2.7, HBA 6, HBD 0, PSA 99.94, QED 0.64
Compound (SMILES): N.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/[N+]([O-])=N\O)cc2)cc1
InChIKey: ZIGJZGKTSLOROP-HDPAMLMOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.36, ALogP 3.19, HBA 6, HBD 2, PSA 136.64, QED 0.37
Compound (SMILES): CO/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FFBJTVWUEHZDEN-WJTDDFOZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.4, ALogP 4.12, HBA 7, HBD 0, PSA 99.62, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: PEZIVNYIFQKXIF-LTGDSAQFSA-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.02, ALogP 4.48, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)ccc1C
InChIKey: QIIXXVGBJFWMRL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.77, HBA 5, HBD 2, PSA 80.48, QED 0.82
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1-c1ccc(F)cc1
InChIKey: GTUKZINNLXNLAX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.55, ALogP 4.99, HBA 4, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CCCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: TZTOQHYXHFGNHE-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 465.43, ALogP 3.09, HBA 6, HBD 0, PSA 99.94, QED 0.64
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccc(F)cc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HTJIIKWSZUFQDQ-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 516.45, ALogP 3.92, HBA 5, HBD 1, PSA 102.74, QED 0.48
Compound (SMILES): C[C@]12CN(S(C)(=O)=O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: VFONQJTYAWWVME-MHGIMSBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.43, ALogP 1.51, HBA 6, HBD 0, PSA 107.78, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: BGQBJNYZWQSSTF-FDCRZUCXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.46, ALogP 1.9, HBA 6, HBD 0, PSA 107.78, QED 0.62
Compound (SMILES): CO/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PJDKSPDBBFAYRC-WJTDDFOZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.39, ALogP 3.36, HBA 7, HBD 1, PSA 125.64, QED 0.37
Compound (SMILES): CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HGRKVSPWRBPAML-BYCLXTJYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 512.47, ALogP 4.4, HBA 9, HBD 0, PSA 125.92, QED 0.15
Compound (SMILES): CC(=O)OC(C)O/N=[N+](/[O-])c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IEMHWLGLOUDENU-BYCLXTJYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 by enzyme immunoassay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 513.45, ALogP 3.64, HBA 9, HBD 1, PSA 151.94, QED 0.17
Compound (SMILES): CC(C)N1CC2(CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: IVIJESHEJVFCAI-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 HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.93, ALogP 5.7, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CC(C)N1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(Cl)cc1
InChIKey: DGFHXAOEKNNJGT-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 HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.93, ALogP 5.7, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCOc1cc(CN2CCCC(NC(=O)c3ccc(N)nc3)CC2)cc(F)c1F
InChIKey: OMARKUBVZGBSTE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 404.46, ALogP 3.13, HBA 5, HBD 2, PSA 80.48, QED 0.77
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1
InChIKey: YTYBDUVKLIFXAG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.77, HBA 7, HBD 1, PSA 81.51, QED 0.52
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl
InChIKey: DOPXZUHPZHYPBJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.96, ALogP 4.24, HBA 5, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): C[C@]12CN(S(=O)(=O)c3ccccc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: BTYSUZNJKDIDLF-PVTAMDAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 519.5, ALogP 2.93, HBA 6, HBD 0, PSA 107.78, QED 0.58
Compound (SMILES): C[C@]12CN(S(=O)(=O)c3ccc(F)cc3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZMUPHOCQFUCPGF-PVTAMDAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 537.49, ALogP 3.07, HBA 6, HBD 0, PSA 107.78, QED 0.44
Compound (SMILES): C[C@]12CN(S(=O)(=O)c3ccccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: XZGVXPMWSZAUIJ-VVIORFSUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.49, ALogP 2.33, HBA 7, HBD 0, PSA 120.67, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(OC(F)(F)F)cc1
InChIKey: FKLHVDCNUGKVGO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 557.61, ALogP 6.15, HBA 6, HBD 1, PSA 72.92, QED 0.32
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QGLWUTISHLFURW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.6, ALogP 4.66, HBA 6, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F
InChIKey: YTAVDPJGDIZDSB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.58, ALogP 4.23, HBA 6, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccccc1
InChIKey: WXIPBSOPCYLJTO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.63, ALogP 4.98, HBA 6, HBD 2, PSA 75.72, QED 0.42
Compound (SMILES): C[C@]12CN(c3cccc(S(N)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: PXYHCOWBYMHSRK-PVTAMDAMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 534.52, ALogP 2.4, HBA 7, HBD 1, PSA 133.8, QED 0.6
Compound (SMILES): C[C@]12CN(c3cccc(S(C)(=O)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: OKKUBAKOOAGPMU-GKIBHXGMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 533.53, ALogP 3.15, HBA 7, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): C[C@]12CN(c3cc(Cl)ncn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: JQJNXDWUNGIPJK-ALFLXDJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 491.86, ALogP 3.19, HBA 7, HBD 0, PSA 99.42, QED 0.47
Compound (SMILES): C/C(=N\OC(=O)Nc1ccccc1)c1cccc(-c2cccs2)c1
InChIKey: CQUWKHKELQQYRI-KGENOOAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human recombinant 5HT transporter expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 5.39, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): CC(C)N1CC2(CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)C1c1ccc(F)cc1
InChIKey: FUFSYTRGRNSZRV-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 HEK293 cells at -100 mV membrane potential by whole cell path clamp method
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 417.48, ALogP 5.18, HBA 2, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(Cl)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XGRCTAUNWOLIAN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.03, ALogP 5.73, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XQGOSGUJZCQEOJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.61, ALogP 5.39, HBA 5, HBD 1, PSA 63.69, QED 0.43
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccccc1
InChIKey: NCVQBIQQTNMSSG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.62, ALogP 5.25, HBA 5, HBD 1, PSA 63.69, QED 0.46
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: AKCGOXREZJOGPS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.62, ALogP 5.12, HBA 6, HBD 2, PSA 75.72, QED 0.4
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCc2ccccc2)c1-c1ccc(F)cc1
InChIKey: VGTBCHGQRVWGCK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.67, ALogP 5.84, HBA 6, HBD 2, PSA 89.71, QED 0.26
Compound (SMILES): C[C@]12CN(c3ncccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: LLQXHEKZEXNXRO-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human wild type AR expressed in human MDA-MB-435 cells by transactivation assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.41, ALogP 2.54, HBA 7, HBD 0, PSA 99.42, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: ZLEWURJVFDNZRR-VHXBAKGZSA-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 502.03, ALogP 5.42, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: WJDZKBLBXMMBPG-QPTFRZOZSA-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.01, ALogP 4.95, HBA 4, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3ccc(NC)nc3)CC2)cc(OCC)c1F
InChIKey: NYHCZXKEQVHUAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.52, ALogP 3.45, HBA 6, HBD 2, PSA 75.72, QED 0.63
Compound (SMILES): Cc1ccc(-n2nncc2-c2cc(-c3ccccc3)sc2C(=O)O)cc1
InChIKey: KMCLSECEWBCXDY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M414T mutant
Measurement: Kd = 3994 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): C[C@H]1CC[C@H](n2nncc2-c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIKey: RKUUHFVPWHELPT-CTYIDZIISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B polymerase M414T mutant
Measurement: Kd = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.47, ALogP 5.12, HBA 5, HBD 1, PSA 68.01, QED 0.69
Compound (SMILES): CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1
InChIKey: FWHNGUFKFXDMER-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 467.65, ALogP 4.34, HBA 5, HBD 0, PSA 54.78, QED 0.58
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PSSKPAZTPVDDNS-RJSONGRPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 606.79, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.23
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: IQTBSLHTGJXWLW-KEPSJGTLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 528.7, ALogP 4.56, HBA 5, HBD 5, PSA 102.49, QED 0.24
Compound (SMILES): CC(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1
InChIKey: ILNUAJPKWXVLNB-JPBRBXQBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 570.73, ALogP 4.5, HBA 5, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: QICXKWLEAQCSEK-RJSONGRPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 612.84, ALogP 3.91, HBA 6, HBD 4, PSA 127.84, QED 0.27
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: YLWBAAGWRILMKX-FWGANANOSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 620.82, ALogP 3.78, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: FSQREXFFFRKDCI-KEPSJGTLSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 592.76, ALogP 3.62, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: AAEYBQRVLJBANX-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 606.79, ALogP 3.76, HBA 6, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: NWJNHJWSZAHOBB-RJSONGRPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 607.77, ALogP 3.72, HBA 7, HBD 4, PSA 133.83, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: YFNHYENPPGZMJV-RJSONGRPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 591.77, ALogP 3.79, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: AFGVBPYOFPPOQR-RJSONGRPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 591.77, ALogP 3.79, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1)C(=O)NC1CCCCC1
InChIKey: HRCZMIYCTNBPAO-FWGANANOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 620.82, ALogP 3.64, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: VACCKGGBGSUGJZ-XZWHSSHBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 611.69, ALogP 5.29, HBA 5, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): COc1ccccc1N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O
InChIKey: LWYYRFSTHDYJTQ-YKZUFBCQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: HVUSENQTTSYTSM-WJIXKWODSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): COc1cccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1
InChIKey: FRUZRFQTENRJJT-JPBRBXQBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: KHMCHMYWEFEWGH-JPBRBXQBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): COc1ccc(N(c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1
InChIKey: WZNIQJLAQZGRNG-JPBRBXQBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 636.82, ALogP 3.92, HBA 7, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: JNYDNVYRYGLEFM-IZDARVJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 674.79, ALogP 4.93, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: FPRUVWLYPRNZSM-IZDARVJKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 641.23, ALogP 4.57, HBA 6, HBD 4, PSA 127.84, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: OUJNBZOVRLESMB-JPBRBXQBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 4215 nM (pChEMBL 5.380000114440918)
Descriptors: MW 631.8, ALogP 3.78, HBA 7, HBD 4, PSA 151.63, QED 0.22
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: ZDEXTHTTXHQRPJ-TZJDENGASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 675.68, ALogP 5.22, HBA 6, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1
InChIKey: IEFNQMINVHIYBY-XTEPFMGCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 611.64, ALogP 4.97, HBA 6, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1)c1ccccn1
InChIKey: NLBLQQZAHZCPKB-WUFINQPMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: SOGVSPVLCXEDPN-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O
InChIKey: XYPSUEPECMURMW-IGYGKHONSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O
InChIKey: HYNKIPABGATMMG-IGYGKHONSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIKey: OWKVOSMRWHCUBA-IOWSJCHKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 24550 nM (pChEMBL 4.610000133514404)
Descriptors: MW 625.71, ALogP 5.6, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIKey: UDFIABMZQYSCJE-QBYKQQEBSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIKey: XGQFYIAWNPUACI-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.67, ALogP 4.69, HBA 6, HBD 3, PSA 111.63, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: SMMANAWVXZZNER-DZMJNENTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 649.86, ALogP 4.35, HBA 7, HBD 5, PSA 139.87, QED 0.17
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JKURHCLTNUAEBX-AJQTZOPKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 655.74, ALogP 5.69, HBA 6, HBD 3, PSA 107.97, QED 0.16
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: IZGCSYKADOJJHC-JHOUSYSJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 653.77, ALogP 6.42, HBA 5, HBD 3, PSA 98.74, QED 0.15
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1
InChIKey: VKICSHONDTWPQK-MPQUPPDSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 687.78, ALogP 6.96, HBA 5, HBD 3, PSA 98.74, QED 0.12
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1
InChIKey: OCHDDAGWDCOFQM-JHOUSYSJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 694.78, ALogP 5.42, HBA 6, HBD 3, PSA 119.05, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: JDPTZHWBCXFTAC-AJQTZOPKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 703.81, ALogP 5.09, HBA 7, HBD 3, PSA 132.88, QED 0.17
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F
InChIKey: QCJRQVJPUYADQP-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.51, ALogP 3.72, HBA 5, HBD 1, PSA 63.69, QED 0.71
Compound (SMILES): CCOc1cc(CN2CCCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: XOKQXPCDCRWFMF-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SST5 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.63, ALogP 5.78, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)[O-])c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)nc1.[Na+]
InChIKey: UFKVTMVFNCOIKU-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 624.81, ALogP 7.98, HBA 8, HBD 1, PSA 99.36, QED 0.15
Compound (SMILES): CC(C)CCCC(C)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: HUCKKBDXVQDXSC-DFCNTKNDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 565.78, ALogP 5.29, HBA 5, HBD 3, PSA 98.74, QED 0.23
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)c1
InChIKey: FEOZKBJQAROHID-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3243 nM (pChEMBL 5.489999771118164)
Descriptors: MW 535.71, ALogP 4.41, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1
InChIKey: XVLOVTVVPKSUGV-IZZNHLLZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 12020 nM (pChEMBL 4.920000076293945)
Descriptors: MW 493.63, ALogP 3.24, HBA 5, HBD 3, PSA 98.74, QED 0.38
Compound (SMILES): CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1
InChIKey: HGSCTPUCDDAAQZ-OIDHKYIRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 679.81, ALogP 6.95, HBA 5, HBD 3, PSA 98.74, QED 0.14
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CN(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: CWCQGNWGVJOFJZ-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 485.94, ALogP 6.63, HBA 2, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: ZYQXFUZTMAQNNJ-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 499.92, ALogP 6.16, HBA 2, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(F)c2)C3c2ccc(Cl)cc2)c1
InChIKey: JNLCJXJHIHGZEP-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 HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 488.95, ALogP 5.75, HBA 3, HBD 1, PSA 76.44, QED 0.48
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NC1Cc2ccccc2C1
InChIKey: RPQHJWKLRRXKIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3 nAChR in human IMR32 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.54, ALogP 3.76, HBA 5, HBD 1, PSA 77.13, QED 0.64