lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RWGQVMDAUZROID-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.75, ALogP 3.56, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: GCRIEUSFCUFEPY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.75, ALogP 3.56, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): Cc1cnn(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
InChIKey: QHVJIZPPOSJRMX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.2, ALogP 2.89, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Cc1cnn(C)c1CC(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: CDFTXARHJMTPCB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 345.75, ALogP 3.26, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)CN(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: KRDJNRGBYOKCJA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 486.93, ALogP 6.03, HBA 3, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: IWYVKGJZWVPVBK-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.91, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(Cc1nc(C2CCCCC2)c2ccccc2n1)NC1Cc2ccccc2C1
InChIKey: BIJRBDMTLHMRAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 385.51, ALogP 4.5, HBA 3, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)c2ccccc2c1=O)NC1Cc2ccccc2C1
InChIKey: WPYONCCHSGJKIH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.51, ALogP 3.73, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): O=C(Cn1nc(C2CCC(F)(F)CC2)c2cnccc2c1=O)NC1Cc2ccccc2C1
InChIKey: HTQKPVVITWAUOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.48, ALogP 3.37, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): O=C(Cn1nc(C2CCCCC2)c2ccccc2c1=O)NCCc1ccccc1
InChIKey: DSACXNQWNJEJQX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 3.8, HBA 4, HBD 1, PSA 63.99, QED 0.7
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIKey: VDNLFJGJEQUWRB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): Nc1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIKey: LQUCSXOZWDCBQC-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of biotinylated Gbeta1gamma2 (unknown origin)-mediated PLCbeta2 activation incubated for 16 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 4, PSA 152.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2C1=O
InChIKey: IHBOEHLUIBMBMY-YPKPFQOOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.33, ALogP 1.9, HBA 5, HBD 3, PSA 112.57, QED 0.54
Compound (SMILES): O=S(=O)(O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIKey: DULQFFCIVGYOFH-OWOJBTEDSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.31, ALogP 2.45, HBA 5, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UUROSJLZNDSXRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 583.71, ALogP 4.05, HBA 8, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)NC1CC1
InChIKey: GCBLXOYMYLHGMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 573.69, ALogP 4.57, HBA 7, HBD 2, PSA 106.2, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RXHOSXWWMGMFAO-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-{3-(4-phenylpiperazin-1-ylmethyl)benzyl}resorufin as substrate by fluorescence plate reader
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 523.54, ALogP 5.99, HBA 7, HBD 2, PSA 109.05, QED 0.28
Compound (SMILES): Cc1nc2nc(-c3ccccc3Cl)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: COMQMEVPZHAYNF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(-c3cccc(Cl)c3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: VNOFZYBBBYXZEJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIKey: DDEPLNNIMHQSQJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.73, ALogP 5.79, HBA 4, HBD 1, PSA 56.21, QED 0.46
Compound (SMILES): Cc1ccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)cc1
InChIKey: ZHSHMJCWINSXOU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.31, ALogP 5.45, HBA 4, HBD 1, PSA 56.21, QED 0.5
Compound (SMILES): COc1cccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)c1
InChIKey: XLXLHHACKNFXDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)c(C(F)(F)F)c2)cc2[nH]cnc12
InChIKey: LBVYCMHCZWZKPI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.36, ALogP 5.09, HBA 4, HBD 1, PSA 74.59, QED 0.52
Compound (SMILES): CCNc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: ZVLCUHGDBNNFDB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 331.3, ALogP 3.95, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F
InChIKey: RTYPDZWNEFAGDW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 3236 nM (pChEMBL 5.489999771118164)
Descriptors: MW 345.28, ALogP 3.47, HBA 4, HBD 2, PSA 94.46, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCN3CCOCC3)c(C#N)n2)cc1C(F)(F)F
InChIKey: IAWRDJJFHSITBE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 445.45, ALogP 3.72, HBA 7, HBD 0, PSA 76.2, QED 0.58
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCN(C)C)c(C#N)n2)cc1C(F)(F)F
InChIKey: RRMXUWDXELAZMR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.41, ALogP 3.95, HBA 6, HBD 0, PSA 66.97, QED 0.62
Compound (SMILES): Cc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: WVNJYGNOECSHLP-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 409.49, ALogP 2.69, HBA 4, HBD 4, PSA 107.53, QED 0.54
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: WCSLITXVJWGIQJ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 425.49, ALogP 2.39, HBA 5, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC.Cl
InChIKey: LVIULHKIWXEHDU-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 455.51, ALogP 2.4, HBA 6, HBD 4, PSA 125.99, QED 0.43
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)[n+]2ccn(CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]
InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M
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 652.26, ALogP 10.29, HBA 2, HBD 0, PSA 18.04, QED 0.15
Compound (SMILES): C/C=C(\C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: JGGAGJGEZQIQKI-OURLZKMLSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 470.6, ALogP 5.25, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CCC(C)(C)c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: HYRLUFRAIZNHCE-RRPNLBNLSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 486.65, ALogP 5.51, HBA 3, HBD 3, PSA 61.36, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)C)c2)CCCCC1
InChIKey: CRIKADMEFALWEC-RRPNLBNLSA-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.62, ALogP 5.02, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(N(C)C)c2)CCCCC1
InChIKey: WJBYIOPHMFCESO-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.58, ALogP 3.89, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): COc1c(NC(=O)Cc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: JLCFXFHQOHKZNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 569.72, ALogP 4.41, HBA 7, HBD 2, PSA 106.2, QED 0.37
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(Nc3ccncn3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: UJXXDZNSOYGBGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.64, ALogP 4.87, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: PFXHSJRHNSRFIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.65, ALogP 5.48, HBA 7, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N)n4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: CXJOVIBONXRCNI-CYBMUJFWSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 524.53, ALogP 5.38, HBA 8, HBD 2, PSA 121.94, QED 0.31
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCNCC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VVYUVUVFTYVYIG-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 559.1, ALogP 5.45, HBA 8, HBD 2, PSA 98.3, QED 0.28
Compound (SMILES): COc1ccc(-c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)cc1
InChIKey: UZHXVSYCJNPPMT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1
InChIKey: AXPSSBPJXIUGGG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChIKey: HUOOMAOYXQFIDQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4O)c3o2)cc1
InChIKey: NXPAGAZHSWSUFJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCCN3CCOCC3)c(C#N)n2)cc1C(F)(F)F
InChIKey: MCSWMEWSUXLNDE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.47, ALogP 4.11, HBA 7, HBD 0, PSA 76.2, QED 0.53
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3CCCN(C)C)c(C#N)n2)cc1C(F)(F)F
InChIKey: BKFPUUQAFFNOOU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.44, ALogP 4.34, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: IMHDLAGVPRSIDH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 346.31, ALogP 3.92, HBA 5, HBD 0, PSA 63.73, QED 0.72
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(CCO)c(C(F)(F)F)c3)cc21
InChIKey: ZZKRTNNWXPMLKE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 346.31, ALogP 3.06, HBA 5, HBD 1, PSA 74.73, QED 0.79
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(CCCO)c(C(F)(F)F)c3)cc21
InChIKey: JDJQLDQXYPUJRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 360.34, ALogP 3.45, HBA 5, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2
InChIKey: DDQGJVDFMFXHHZ-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.47, ALogP 2.11, HBA 6, HBD 4, PSA 125.99, QED 0.5
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: WZELTBNRBAJYKL-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.51, ALogP 2.78, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): CCCC1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: IFQBSTZVKJNGLF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 194.23, ALogP 1.62, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CC(C)C1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: GPBFYQJKFABUGU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 194.23, ALogP 1.48, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): CCC(C)C1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: ILEXWWRONKLMQR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 208.26, ALogP 1.87, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1)C2
InChIKey: IARYZYADYJGHHA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.25, ALogP 1.99, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)C2
InChIKey: RLMNVSLAEYDKEG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.22, ALogP 2.41, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cccs1)C2
InChIKey: SFQJREZXBUMOEM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 234.28, ALogP 2.05, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccsc1)C2
InChIKey: NORFNLMDAVXSMV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 234.28, ALogP 2.05, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): Cn1cc(C2Cc3[nH]nc(C(=O)O)c3C2)cn1
InChIKey: XYWIUBWVNYDMDA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 232.24, ALogP 0.72, HBA 4, HBD 2, PSA 83.8, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C#N)c2)CCCCC1
InChIKey: NQOYMRYZCDDPDD-BJKOFHAPSA-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 441.52, ALogP 3.69, HBA 4, HBD 3, PSA 85.15, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CO)c2)CCCCC1
InChIKey: AMEOCKPYHSSHSL-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.62, ALogP 4.09, HBA 4, HBD 4, PSA 81.59, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(S(C)(=O)=O)c2)CCCCC1
InChIKey: STSQRZUZZJGMPW-BJKOFHAPSA-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 494.6, ALogP 3.23, HBA 5, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(Cl)cc5)cc34)cc2)CC1
InChIKey: CQERPSZQVAXWHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Competitive inhibition of MK2 ATP-binding site
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.97, ALogP 6.05, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(Oc3ccnc(N4CCOCC4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: FQTSKVOXXUUFEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 633.73, ALogP 4.76, HBA 10, HBD 2, PSA 149.05, QED 0.2
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: ORZOCBRCPCCQDN-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 573.12, ALogP 5.79, HBA 8, HBD 1, PSA 89.51, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OWRZQDDNDUUITK-LJQANCHMSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 606.67, ALogP 6.16, HBA 8, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: XAEATFZFGRMBDN-GOSISDBHSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 593.63, ALogP 6.24, HBA 8, HBD 1, PSA 95.5, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RTYHQIZCRYJKBV-GOSISDBHSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 594.66, ALogP 6.38, HBA 8, HBD 2, PSA 98.3, QED 0.19
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCS(C)(=O)=O)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GALNGZPXDPAWDR-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 596.13, ALogP 5.5, HBA 9, HBD 2, PSA 129.2, QED 0.22
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: ASTXNDZZOAPTNR-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.04, ALogP 5.45, HBA 8, HBD 3, PSA 115.29, QED 0.23
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VZQLEKQMCOAWNB-LJQANCHMSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VPGSHWKKZVAVBK-LJQANCHMSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)n4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: TYQDNFSUWCTPOC-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 588.14, ALogP 5.94, HBA 9, HBD 2, PSA 111.19, QED 0.23
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc(O)c12
InChIKey: LADPNODMUXOPRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) after 30 mins by SDS-PAGE analysis
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SOWRVDSZMRPKRG-YRPOCYRVSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21
InChIKey: WBECLMOTYUIPIS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4cccnc4)c(C(F)(F)F)c3)cc21
InChIKey: YAMLXUWLQZQANA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccncc4)c(C(F)(F)F)c3)cc21
InChIKey: UXTAEAXKLSROGW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cc1cccc(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)n1
InChIKey: SPMZWMCHCAPLPO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.43, ALogP 4.85, HBA 6, HBD 0, PSA 76.62, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC.Cl
InChIKey: AEPAWKLLGJFXNV-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 469.54, ALogP 2.79, HBA 6, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2
InChIKey: NCLJCLRPKWSZNI-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 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 453.5, ALogP 2.5, HBA 6, HBD 4, PSA 125.99, QED 0.46
Compound (SMILES): Cn1nccc1C1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: ZAJBYTSUTBCMRM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 232.24, ALogP 0.72, HBA 4, HBD 2, PSA 83.8, QED 0.8
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(n1cccn1)C2
InChIKey: SEVACDRXXJKSAI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 218.22, ALogP 0.64, HBA 4, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(n1ccnn1)C2
InChIKey: VIPYEGQUVMYKDY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR10a receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.2, ALogP 0.04, HBA 5, HBD 2, PSA 96.69, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccco3)c2)CCCCC1
InChIKey: KEDWPGTVUZDEGU-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.57, ALogP 5.08, HBA 4, HBD 3, PSA 74.5, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccoc3)c2)CCCCC1
InChIKey: RYYWVRRAUVZHKS-RRPNLBNLSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.57, ALogP 5.08, HBA 4, HBD 3, PSA 74.5, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccsc3)c2)CCCCC1
InChIKey: MMERFYVNJACFER-RRPNLBNLSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 498.64, ALogP 5.55, HBA 4, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)C(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: MHFIPIQOSXOQOO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 608.4, ALogP 7.74, HBA 6, HBD 1, PSA 105.76, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NC(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: YNXMROBGLVIHQA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 594.37, ALogP 7.72, HBA 6, HBD 2, PSA 114.55, QED 0.21
Compound (SMILES): Cc1nc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1N(C)C(=O)c1ccc(C(=O)O)cc1
InChIKey: YSVUBTXWBYBSPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 554.43, ALogP 7.03, HBA 6, HBD 1, PSA 105.76, QED 0.25
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: OENQIJZSDDCZNC-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 577.11, ALogP 5.18, HBA 9, HBD 1, PSA 100.43, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: NXOJBDCDDRAJDO-HXUWFJFHSA-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 590.15, ALogP 5.09, HBA 9, HBD 1, PSA 94.44, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: WAMWLVAINQIUBS-GOSISDBHSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 549.1, ALogP 5.79, HBA 8, HBD 1, PSA 91.2, QED 0.24
Compound (SMILES): CCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1
InChIKey: XWUCTSMJFVUKTR-JOCHJYFZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 618.21, ALogP 5.87, HBA 9, HBD 1, PSA 94.44, QED 0.2
Compound (SMILES): O=S(=O)([O-])OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: WBUXSJSEIMPRAS-KETUFZKJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat small intestinal isomaltase after 30 mins
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.34, ALogP -3.46, HBA 8, HBD 4, PSA 147.35, QED 0.22
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCCC4=O)c(C(F)(F)F)c3)cc21
InChIKey: DYTVFQRNXUXFAA-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 429.4, ALogP 3.53, HBA 6, HBD 0, PSA 84.04, QED 0.62
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: XUEUQNJYQYMZMM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 401.39, ALogP 3.66, HBA 6, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: LEQCOSRDVNJGQU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.42, ALogP 3.9, HBA 6, HBD 1, PSA 75.76, QED 0.7
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: PBHZOHMBRYRIGB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.45, ALogP 4.29, HBA 6, HBD 1, PSA 75.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: NBKDQESIWDNDOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: PBFBMBQOJPVXHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.47, ALogP 1.73, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIKey: KYLJPWUYWQONIV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.5, ALogP 3.82, HBA 5, HBD 0, PSA 33.53, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1
InChIKey: NSMZLCUSUKWNNG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.49, ALogP 3.96, HBA 5, HBD 0, PSA 33.53, QED 0.66
Compound (SMILES): COc1cccc(N2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1
InChIKey: STSDFTHBTSWXTG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.49, ALogP 3.96, HBA 5, HBD 0, PSA 33.53, QED 0.66
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: FJZCUFZZQCWLDG-BTTYYORXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 >= 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 342.47, ALogP 2.98, HBA 5, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3cccs3)c2)CCCCC1
InChIKey: FWWAEKQHRVOHHS-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 498.64, ALogP 5.55, HBA 4, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3cscn3)c2)CCCCC1
InChIKey: WWYQZCKTIDDNOQ-AZGAKELHSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 499.63, ALogP 4.95, HBA 5, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1
InChIKey: AGZWJSVSGAGFQV-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.58, ALogP 4.01, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3nccn3)c2)CCCCC1
InChIKey: OWCGQYLBTBEMDE-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 483.56, ALogP 3.4, HBA 6, HBD 3, PSA 92.07, QED 0.43
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)C(=O)c2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIKey: RSRLSXKQQSDZIS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 608.4, ALogP 7.74, HBA 6, HBD 1, PSA 105.76, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ncc1[N+](=O)[O-]
InChIKey: GCUIBYDUKQGFPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.27, ALogP 5.96, HBA 6, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)nc2ccccc12
InChIKey: CLSDNTMQFXWGPW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD expressed in HEK293 cells coexpressing GAL4-DNA bindig domain and pFRluc by mammalian one-hybrid assay
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.33, ALogP 7.21, HBA 4, HBD 0, PSA 48.15, QED 0.34
Compound (SMILES): Cl.c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: BIXVGALHFDEUFY-PLQYHFKJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 280.37, ALogP 3.13, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): CN(C)CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: RVXXVUUDDIUYDK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.38, ALogP 3.47, HBA 6, HBD 0, PSA 66.97, QED 0.67
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNC(=O)C4)c(C(F)(F)F)c3)cc21
InChIKey: DVHIPCIEOHKXPC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 444.42, ALogP 2.34, HBA 7, HBD 1, PSA 96.07, QED 0.65
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: CZLJABZJYZVKFX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.41, ALogP 3.86, HBA 6, HBD 0, PSA 66.97, QED 0.59
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: PRKCPVVVFQOIRM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.45, ALogP 4.39, HBA 6, HBD 0, PSA 66.97, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: IRVSVOGCUKJKED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.89, ALogP 4.3, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccccc4)nc3C)CC2)cc1
InChIKey: CZRUWILQRBMSBH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 33.53, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: XJELAYAYXDVSNB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by binding assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.44, ALogP 3.64, HBA 4, HBD 0, PSA 24.3, QED 0.72