lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-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 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: YPMDOGSZRWVDOZ-WWGRRREGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.91, ALogP 1.76, HBA 6, HBD 1, PSA 99.5, QED 0.79
Compound (SMILES): COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-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 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 450.5, ALogP 3.31, HBA 7, HBD 3, PSA 118.59, QED 0.45
Compound (SMILES): CCCc1c(OCCCn2ncc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: ZFCIXIWMXLHUDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.32, ALogP 3.59, HBA 3, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
InChIKey: JUNGTNHTGUINCM-PJGSTNTHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17-beta-HSD2 expressed in HEK293 cells
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 645.93, ALogP 7.78, HBA 4, HBD 3, PSA 103.7, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1CC[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]2C1(C)C
InChIKey: FTQDJVZNPJRVPG-XWEVEMRCSA-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 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 512.73, ALogP 6.98, HBA 4, HBD 1, PSA 80.67, QED 0.4
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CCC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: AORBCLGGYNFMGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 474.48, ALogP 6.24, HBA 5, HBD 1, PSA 77.49, QED 0.28
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WJPMVXGXXLNBEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 446.43, ALogP 5.92, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
InChIKey: UWQJWDYDYIJWKY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nncn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: WABOLIQNNHECNI-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)ccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: QUPSOSYMAZFQHU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 494.91, ALogP 4.29, HBA 7, HBD 1, PSA 90.5, QED 0.41
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-QHAWAJNXSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XVLXOTKOXYDPPC-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
InChIKey: ZKXPPFSIRYLWQE-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.68, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.45
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): 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 HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level by FLIPR-based Ca2+ assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.24, ALogP 4.26, HBA 3, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)nn3C)ccc21
InChIKey: QXAYHAXWXRCLTG-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 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.54, ALogP 2.83, HBA 9, HBD 2, PSA 110.97, QED 0.48
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 type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11betaHSD2 transfected in intact HEK293 cells
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 469.71, ALogP 6.38, HBA 3, HBD 2, PSA 80.39, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2Cl)N1
InChIKey: DTSZQBAFUITGDQ-IPYPFGDCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP by tight-binding assay
Measurement: Ki = 2762 nM (pChEMBL 5.559999942779541)
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), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 55.38 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): CCOc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: DXAJWOOLPAIVJG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (BChE) in human serum
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPAR gamma
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.49, ALogP 1.52, HBA 6, HBD 1, PSA 96.83, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(N)c(C#N)c(-c2ccccc2)n1
InChIKey: GTMGQYXCPKUZAD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.28, ALogP 2.16, HBA 4, HBD 2, PSA 91.8, QED 0.86
Compound (SMILES): c1ccc(-n2cc(CN3CCN(c4ncccn4)CC3)cn2)cc1
InChIKey: NHYBCEUNQSZDRF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
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(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 = 320 nM (pChEMBL 6.5)
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: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 315.33, ALogP 0.78, HBA 7, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C)c2)ccc2c(C(F)(F)F)noc12
InChIKey: AVSJVGZIDNEDSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 464.48, ALogP 5.64, HBA 5, HBD 1, PSA 75.8, QED 0.39
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(-c2nnnn2Cc2cccnc2)c1Cl
InChIKey: GPZDXUPOKGWEQE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.71, ALogP 3.46, HBA 5, HBD 0, PSA 56.49, QED 0.73
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): CC(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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIKey: QPKROMNIEAEFQA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.26, ALogP 2.72, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: ACKGCCXJFAZCFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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), Mus musculus
UniProt: P50172
Assay: Inhibition of 11-beta-HSD1-dependent cortisone conversion to cortisol in mouse intact 3T3 L1 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.45, ALogP 2.33, HBA 5, HBD 1, PSA 81.7, QED 0.61
Compound (SMILES): COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIKey: IGTBNUVMBDYPQG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.13, ALogP 5.56, HBA 4, HBD 1, PSA 44.81, QED 0.39
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: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human brain PRL-3 (1 to 168 residues) expressed in Escherichia coli BL21(DE3) cells using DiFMUP as substrate incubated for 1 hr by fluorimetric assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
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(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 = 1200 nM (pChEMBL 5.920000076293945)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.5, ALogP 4.87, HBA 5, HBD 2, PSA 88.25, QED 0.58
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 438.48, ALogP 3.01, HBA 8, HBD 2, PSA 107.73, QED 0.5
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: UTUCAVNEOKJWJU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
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: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 423.52, ALogP 3.84, HBA 6, HBD 2, PSA 118.41, QED 0.56
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
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): O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
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), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: SILRUCMXYIKULW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 406.46, ALogP 3.43, HBA 6, HBD 3, PSA 130.44, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: DHFUVVTYPXJZAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.64, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: NHHSZFFUNUCPFW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.49, ALogP 3.74, HBA 6, HBD 3, PSA 130.44, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
InChIKey: NIVYQYSNRUIFIF-KAVGSWPWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UNYJVWZXEKKEFY-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: VPZYTLSYUXWBNC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2
InChIKey: XMBOYYSWFRJUQR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F
InChIKey: FHNSJPBSQRUIHY-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1
InChIKey: ZRZPADJCBAXTCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.48, ALogP 3.53, HBA 6, HBD 2, PSA 121.65, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MDITZAGGLWOQIT-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 1.12, HBA 5, HBD 1, PSA 88.64, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)N1
InChIKey: LTSLZRLZTPLAGI-XZOQPEGZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.54, ALogP 5.72, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12.O=C(O)C(F)(F)F
InChIKey: SIPQUNGTZISIHJ-KXGBIOHPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
InChIKey: UIRLFLOVKAOFEX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki > 8400 nM (pChEMBL 5.076000213623047)
Descriptors: MW 434.47, ALogP 1.54, HBA 9, HBD 2, PSA 153.63, QED 0.63
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4F)n3)cc2)N1
InChIKey: NFEFCBPHVVPEHI-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]S1P from S1P5 expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1
InChIKey: ZXEYXJKZEQUHBP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of U46619-induced platelet aggregation
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1
InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human voltage-gated potassium channel Kv1.3 expressed in CGE22 cells by patch clamp assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: UOKGFRGTMUWXQL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 315.42, ALogP 4.16, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): c1ccc(N2CCN(Cc3ccc(-n4cccn4)cc3)CC2)cc1
InChIKey: PKQSDHHTBMYENT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)nn2)C1
InChIKey: VEDCYFFCKNISSG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 316.41, ALogP 3.56, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3c4ccc(c3o2)CCc2ccc(cc2)CC4)CC1
InChIKey: FNHANZYICZUWQM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.7, ALogP 5.66, HBA 5, HBD 1, PSA 57.95, QED 0.29
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
InChIKey: JUKUQWGWZSESAV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2
Measurement: Ki > 8400 nM (pChEMBL 5.076000213623047)
Descriptors: MW 443.91, ALogP 2.32, HBA 8, HBD 2, PSA 129.84, QED 0.64
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1
InChIKey: WDZRVYQTJKWKOX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChIKey: YCXRBCHEOFVYEN-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human brain PRL-3 (1 to 168 residues) expressed in Escherichia coli BL21(DE3) cells using DiFMUP as substrate incubated for 1 hr by fluorimetric assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccn3)c2)CC1
InChIKey: BVXSVALQOFIYSP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: PMMMMZICRVMUKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: LYLQJTSHZYGWBO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: CSDDCHPGQGWRLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.5, ALogP 1.92, HBA 9, HBD 2, PSA 153.63, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn2ncnc12.O=C(O)C(F)(F)F
InChIKey: XITPHNDEVFYVCC-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: VRWKFSXVIDXVMV-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Affinity Phenotypic Cellular interaction: (nhibition of IL-2 secretion (in human PBMCs)) EUB0000651a ITK
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 623.85, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIKey: LDQKDRLEMKIYMC-XMMPIXPASA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of N-terminal His-tagged rat recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 485.63, ALogP 4.17, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
InChIKey: PQVCEZVKPWHTFF-QFIPXVFZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Binding affinity to recombinant cynomolgus monkey tryptase
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.57, ALogP 3.71, HBA 8, HBD 2, PSA 129.57, QED 0.26
Compound (SMILES): COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIKey: SEGKEJFCRFIMJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.43, ALogP 4.47, HBA 5, HBD 1, PSA 89.11, QED 0.63
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIKey: AUTFAIZVENWKKX-PIYFJZFMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: LNZXFOJVAULXCD-VFWKQFFXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.42, ALogP 1.07, HBA 5, HBD 2, PSA 100.15, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YMFRPPUSWRHMPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor by radioligand binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.58, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: KNURBYIANGVDEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of PPAR gamma
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: KYCYRGUYNYCBAH-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 at 5 uM ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 418.5, ALogP 4.71, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: JPMYFOBNRRGFNO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant His-tagged human FLT3 (564 to 958 residues) expressed in baculovirus expression system using tyr 02 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: NEGWJHQAWQAHOF-YCPHGPKFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAPalpha by tight-binding assay
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.83, ALogP 2.23, HBA 5, HBD 1, PSA 89.15, QED 0.89
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)c3ccccc23)N1
InChIKey: YWWWYGQQSBBBEZ-VCBZYWHSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by tight-binding assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIKey: XNZXFVFJRAJUDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 518.45, ALogP 6.35, HBA 5, HBD 1, PSA 75.8, QED 0.25
Compound (SMILES): N[C@H](COc1cnc(Cl)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KLSYPIQWMFSSJW-FQEVSTJZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 at 5 uM ATP
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O
InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.36, ALogP 2.93, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(C(C)CNC(C)=O)cn2C
InChIKey: VGEJQAGYVJVBQV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 260.34, ALogP 2.43, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CC(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: DYSZJGFBTWPUEV-RYRKJORJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by tight-binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.46, ALogP 2.52, HBA 5, HBD 2, PSA 102.66, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: VXQCCZHCFBHTTD-HNNXBMFYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at N-terminal SUMO tagged human ClpP transfected in Escherichia coli assessed as induction of alpha-casein degradation preincubated for 10 mins followed by alpha-casein addition and measured after 2 hrs by brilliant blue staining based SDS-PAGE analysis
Measurement: EC50 = 29710 nM (pChEMBL 4.53000020980835)
Descriptors: MW 369.37, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CCC(C(C)CCC(=O)O)[C@@]1(C)CC3=O
InChIKey: JIKRXLHICUVFAL-PCIHFJPFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GR-mediated transactivation of galactosidase reporter gene in HEK293 cells in absence of 11betaHSD1
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 486.65, ALogP 5.53, HBA 5, HBD 1, PSA 97.74, QED 0.51
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Cl)N1
InChIKey: QKCRGRBXMIWGEO-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by tight-binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1
InChIKey: LZMYTXMTFJGQJA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.39, ALogP 3.58, HBA 4, HBD 1, PSA 54.88, QED 0.78