lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: IWEIJEPIYMAGTH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4OC)c3)[nH]c2n(CCC)c1=O
InChIKey: BXQRCUSBUDNKKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(OC)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: RUBSVJWXHRWCSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCn1c(=O)c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2n(CC)c1=O
InChIKey: FBGQLIIOHSZUSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.4, ALogP 1.98, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): CCn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(CC)c1=O
InChIKey: PJJLCMDBCYNWAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.41, ALogP 2.86, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(I)ccc21
InChIKey: DKYBERVCUALHHG-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 329.14, ALogP 2.62, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Br)c(C)c1
InChIKey: GQUHWGMQUSYEDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 126.28 nM (pChEMBL 6.900000095367432)
Descriptors: MW 499.39, ALogP 4.59, HBA 6, HBD 3, PSA 130.44, QED 0.26
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1Cl
InChIKey: XKIINEUWADSLBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.65, ALogP 1.53, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUZNZDKUXDXCHY-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1
InChIKey: JYILLRHXRVTRSH-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.24, ALogP 4.26, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(C(F)(F)F)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: HKRQXRVFKQBLQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CCCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CCCC)c1=O
InChIKey: KTFZMFONLBKWAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.52, ALogP 3.4, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
Compound (SMILES): O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(I)cc21
InChIKey: DTZJIZCNNNVZIT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.21, ALogP 4.17, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: PDFJNRYEGQKVDI-YKLVYJNSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 469.71, ALogP 6.38, HBA 3, HBD 2, PSA 80.39, QED 0.47
Compound (SMILES): Cc1ccccc1Cn1nnnc1-c1cccc(Cl)c1Cl
InChIKey: AIXKYVDETAVYTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as inhibition of benzoylbenzoic ATP-induced calcium production by FLIPR assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 319.2, ALogP 4, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C
InChIKey: GCTPICZXMFRDTI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 80.72 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 3, PSA 130.44, QED 0.31
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cl)N1
InChIKey: DTSZQBAFUITGDQ-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.82, ALogP 2.35, HBA 4, HBD 1, PSA 65.36, QED 0.92
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: MMPAULQSJLVKHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.16, ALogP 3.09, HBA 5, HBD 0, PSA 56.49, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: VFDZFYCKUWKAKM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.45, ALogP 3.2, HBA 5, HBD 0, PSA 33.53, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCN(c2ccccc2)CC1
InChIKey: KMPUUVTZQFSTEA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 332.45, ALogP 3.5, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: OCHYFFNCZZBMRX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: QZJDWMYQUUOVPQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 526.42 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.5, ALogP 4.26, HBA 6, HBD 2, PSA 127.64, QED 0.33
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CC[C@@H](F)C2)C1)N1Cc2ccccc2C1
InChIKey: HLOXULRREFVHRH-XHSDSOJGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 1.08, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: DXAJWOOLPAIVJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.23, ALogP 0.89, HBA 5, HBD 2, PSA 101.03, QED 0.79
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2
InChIKey: QTPHSDHUHXUYFE-KIYNQFGBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2C)ccc2c(C(F)(F)F)noc12
InChIKey: GZAPSISRDWGGFB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CCCc4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: VPXWPRCQVKGDRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.52, ALogP 3.2, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: OIBMWERKGHNEKJ-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.49, ALogP 1.52, HBA 6, HBD 1, PSA 96.83, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
InChIKey: GRPSBKQCPJSNPG-HOBUXHOXSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 555.84, ALogP 8.19, HBA 5, HBD 1, PSA 66.84, QED 0.09
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1
InChIKey: GTMGQYXCPKUZAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 2.16, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(-c4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: XHAWSVGLZHETMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 378.44, ALogP 2.56, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4ncccn4)CC3)cn2)cc1
InChIKey: NHYBCEUNQSZDRF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 320.4, ALogP 1.98, HBA 6, HBD 0, PSA 50.08, QED 0.74
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3)CC2)cnn1-c1ccccc1
InChIKey: VFZKZZYPGOBKJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.45, ALogP 3.5, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIKey: YYCDGEZXHXHLGW-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 2809 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.33, ALogP 0.78, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)CN(C(=O)[C@@H]1CN[C@H](C(=O)N3CCCC3)C1)C2
InChIKey: HCXINLXJMLYDLZ-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.43, ALogP 1.44, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CCOc1nc(NC(=O)C(C)C)cc(N)c1C#N
InChIKey: ZVTJLFMPNKAXHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.29, ALogP 1.53, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C)c2)ccc2c(C(F)(F)F)noc12
InChIKey: AVSJVGZIDNEDSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4C)c3)[nH]c2n(CCC)c1=O
InChIKey: CURJJPJNMIVODA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(CC)C3)c(CC)c2n1
InChIKey: INLBUQIADGPECI-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of canine retinal cone PDE6
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 438.53, ALogP 3.41, HBA 9, HBD 1, PSA 106.26, QED 0.4
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: MLKTVWCOIHPLFI-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CN(C)c1ccc2cc3c(cc2c1)C(=O)N(CC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C3=O
InChIKey: OHGKVUSMHZDAKH-SHROADRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 733.83, ALogP 1.47, HBA 9, HBD 5, PSA 208.47, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: BICYUGKNJLCYRW-ASSIIPIQSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 941.13, ALogP 2.37, HBA 11, HBD 11, PSA 309.89, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1ccccc1
InChIKey: MIAUIFWACMXOIB-JAMLYJNESA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 603.89, ALogP 9.15, HBA 5, HBD 1, PSA 66.84, QED 0.08
Compound (SMILES): FC(F)(F)c1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: GPZDXUPOKGWEQE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.71, ALogP 3.46, HBA 5, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: XTKLYAIJKXTSJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4C(F)(F)F)c3)[nH]c2n(CCC)c1=O
InChIKey: BVUSWIYHJIKWTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.46, ALogP 3.64, HBA 7, HBD 1, PSA 90.5, QED 0.46
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](C(=O)O)N4)cc3)no2)cc1
InChIKey: XXVGJGHFHPWZAV-UXHICEINSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KKYHPTKZFGDPSV-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2cc(Cl)c(Cl)cc2C1
InChIKey: XDUYJOAVSBIXIG-ZBEGNZNMSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.29, ALogP 2.44, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: ALOZALQLTPUKED-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.36, ALogP 1.23, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCC(F)(F)C2)C1)N1Cc2ccccc2C1
InChIKey: VJUQFPMKSWQOBY-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.38, ALogP 1.37, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Brc1ccc(N2CCNCC2)cn1
InChIKey: OVRZSDRDBJDKBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.12, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(Cl)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: YOLKEFKOWBQNMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](C(=O)O)N4)cc3)no2)cc1
InChIKey: XXVGJGHFHPWZAV-PMACEKPBSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 4.48, HBA 5, HBD 2, PSA 88.25, QED 0.64
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](CC(=O)O)N4)cc3)no2)cc1
InChIKey: SJSQQBATFXLXQC-LEWJYISDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCSC2)C1)N1Cc2ccccc2C1
InChIKey: QNQBIRZTFAXZBX-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.44, ALogP 1.04, HBA 4, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CC[C@H](F)C2)C1)N1Cc2ccccc2C1
InChIKey: HLOXULRREFVHRH-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 1.08, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: QPKROMNIEAEFQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): CN(C)c1ccc2cc3c(cc2c1)C(=O)N(CC(NC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O)C3=O
InChIKey: FATMKOSWYXDNJL-FCTRPSMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 994.16, ALogP 2.87, HBA 11, HBD 7, PSA 266.67, QED 0.04
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: ACKGCCXJFAZCFF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 536.55, ALogP 6.21, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): COc1ccc(CCNC(=O)C23CCC(C)(C(=O)C2=O)C3(C)C)cc1OC
InChIKey: WKJZKNFGZORWFP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.45, ALogP 2.33, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4F)c3)[nH]c2n(CCC)c1=O
InChIKey: IFKRZKUTYVNSLN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.45, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: DGYSZSCXEDPGFY-VEGQPAGDSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 771.18, ALogP 12.92, HBA 7, HBD 0, PSA 95.97, QED 0.02
Compound (SMILES): COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: IGTBNUVMBDYPQG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to human NE transporter
Measurement: Ki = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 565.67, ALogP 4.8, HBA 10, HBD 2, PSA 120.21, QED 0.31
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
InChIKey: OWMILJDHSTVDQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 532.13, ALogP 5.56, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(C)c1=O
InChIKey: MCZMFSIUZOSVRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.36, ALogP 0.87, HBA 7, HBD 1, PSA 90.5, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(OC)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: NKPLNJOYETWKDI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.49, ALogP 2.63, HBA 8, HBD 1, PSA 99.73, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OCC)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@@H]1C(=O)OC
InChIKey: DGYSZSCXEDPGFY-LWLZGXAOSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 771.18, ALogP 12.92, HBA 7, HBD 0, PSA 95.97, QED 0.02
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cccc(C)c1
InChIKey: FUECOLSPNDMJOV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 60.39 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(Cl)ccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: ZTLBDXCSPFQWAK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.35, ALogP 3.92, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: AIFCFBUSLAEIBR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Non-competitive inhibition of SARS coronavirus 3C-like protease by Dixon plot analysis
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: NGQUMXOLNIFDTR-ZYFBVDIJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 922.05, ALogP 2.57, HBA 14, HBD 7, PSA 269.99, QED 0.03
Compound (SMILES): Cn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(C)c1=O
InChIKey: BXOBNALLJPAQHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.35, ALogP 1.89, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CC)c1=O
InChIKey: GBLDSVSFGPIOEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.41, ALogP 1.84, HBA 7, HBD 1, PSA 90.5, QED 0.58
Compound (SMILES): CCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CC)[C@H]2[C@H]1C(=O)OC
InChIKey: HGGFUHAXMPMBDY-ZDEQEGDKSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.37, ALogP 1.52, HBA 6, HBD 1, PSA 106.97, QED 0.45
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(Cl)cc2C1
InChIKey: LUXKMGMUURSVQM-BBRMVZONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.85, ALogP 1.78, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: BHNHFZMTQQIUOC-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.49, ALogP 2.07, HBA 5, HBD 1, PSA 83.94, QED 0.68
Compound (SMILES): c1ccc(N2CCN(Cc3cn(-c4ccccc4)nn3)CC2)cc1
InChIKey: QLOFPPKCJSHBIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1
InChIKey: PDQWDSWLQAHIBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: NQIOUHXNYUMMLV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.6, ALogP 4.59, HBA 8, HBD 2, PSA 107.73, QED 0.37
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)cc2Cl)N1
InChIKey: OOTQGBQMGZXPSV-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay in presence of 10% rat plasma
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YCMKOHGHLOKOCM-CHQNGUEUSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 661.88, ALogP 5.87, HBA 6, HBD 6, PSA 182.13, QED 0.06
Compound (SMILES): CCOP(=O)(F)CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: DXIPUHOKKWYVAJ-IPAHOBEZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 859.05, ALogP 4.38, HBA 13, HBD 4, PSA 190.24, QED 0.04
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(F)cc2C1
InChIKey: YUJVPLHCLCZNNR-BBRMVZONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.39, ALogP 1.27, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: RVWHUGYOAUGVAQ-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CC(=O)O)N4)cc3)no2)cc1
InChIKey: SJSQQBATFXLXQC-SFTDATJTSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: JCVTVVMLZPHZQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.41, ALogP 2.99, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: ZGEGHWWAMJAODB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)C1NC(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CN2C(=O)c3cc4ccc(N(C)C)cc4cc3C2=O)C(N)=O)Cc2ccccc21
InChIKey: XJJAERVDDMSANL-TXQDRJNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 805.89, ALogP 1.54, HBA 11, HBD 7, PSA 254.56, QED 0.08
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CC(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIKey: JTQSBYUBJLIDAK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 532.52, ALogP 4.35, HBA 8, HBD 2, PSA 107.73, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)nn2C)n1
InChIKey: VUDQMHAFTAQNOM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of alpha-v-beta-5 integrin in 293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: KVAMNKDTDYENRF-ILXRZTDVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by tight-binding assay in presence of 10% rat plasma
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 373.41, ALogP 1.41, HBA 6, HBD 2, PSA 111.89, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccn3nccc3n2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: VSPBUXMHBOITMH-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-FCHUYYIVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): Fc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: ZQEBKQUIKOLFRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: KQMPRSZTUSSXND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using 33P-ATP as substrate incubated for 2 hrs by P81 filter-binding method
Measurement: IC50 = 14150 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.38, ALogP 2.13, HBA 7, HBD 2, PSA 119.49, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: GPCDDSGATDSOEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 58.34 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2
InChIKey: VPJJUDAXEIWYQR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 334.83, ALogP 3.63, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIKey: FSPQCTGGIANIJZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.44, ALogP 3, HBA 5, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): FC(F)(F)c1ccnc(N2CC[C@H]3CNC[C@H]32)n1
InChIKey: LGUHTSNWHUTCTC-JGVFFNPUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1
InChIKey: MNSHWMCGPFNHKK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 442.52, ALogP 2.89, HBA 8, HBD 2, PSA 107.2, QED 0.54
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: UTUCAVNEOKJWJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: ZXYMQVABWZXTNI-BBRMVZONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.4, ALogP 2.15, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: AJBWMHGSVUAWPG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 293.54 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.52, ALogP 3.84, HBA 6, HBD 2, PSA 118.41, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(-c3cn[nH]c3)[nH]c2n(CCC)c1=O
InChIKey: FJOWCRNUYDSBQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 302.34, ALogP 1.1, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: GSAQUTYXPUBDFU-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 1.08, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2cccs2)o1
InChIKey: HKXMUSYUJHMGHH-JTQLQIEISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.43, ALogP 3.67, HBA 7, HBD 1, PSA 94.32, QED 0.8
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.34, ALogP 2.58, HBA 6, HBD 2, PSA 110.29, QED 0.53
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): FC(F)(F)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n(Cc3ccccc3)c2c1
InChIKey: LCODEYMRFPTFAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.47, ALogP 5.84, HBA 5, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)C)o1
InChIKey: BIEDNGLUYFVOFK-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 524.54, ALogP 4.69, HBA 7, HBD 2, PSA 123.42, QED 0.43
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)c(F)c4)n3)cc2)N1
InChIKey: GNLKZOCFPXHKNV-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CC(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIKey: XBUTVRGGAPLSNZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.31, ALogP 1.68, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: MJWAQGWWWAVZBT-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 3.43, HBA 6, HBD 1, PSA 98.23, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: WRMKMRQOTNABKR-AWEZNQCLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.38, ALogP 3.61, HBA 7, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: ARWUBYOBJLESLG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(Cl)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: BHVNIIMPUODVIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.91, ALogP 3.27, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: IVMAUBHAANPYCK-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 558.56, ALogP 5.24, HBA 7, HBD 2, PSA 123.42, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)N1
InChIKey: YARHFBRDYSZBIN-PCCBWWKXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51