lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl
InChIKey: OWYKAFABUYXQLE-JTQLQIEISA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of calf thymus polymerase alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.78, ALogP 1.47, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YMFRPPUSWRHMPF-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]RX 821002 from Adrenergic alpha-2a receptor in rat cerebral cortex cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.58, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: ZKICTBITKAPJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1OCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: DPYLEKBKWLHONZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: KNURBYIANGVDEG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XQNARHBXPKVMJL-LROBGIAVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 605.57, ALogP 3.73, HBA 10, HBD 3, PSA 179.65, QED 0.2
Compound (SMILES): C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: KYCYRGUYNYCBAH-QFIPXVFZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 at 5 uM ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin
Measurement: Ki > 2340 nM (pChEMBL 5.63100004196167)
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: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.83, ALogP 2.23, HBA 5, HBD 1, PSA 89.15, QED 0.89
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(Cl)c2)ccc2c(C(F)(F)F)noc12
InChIKey: JRJIJEXVKDFRTL-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
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 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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc([N+](=O)[O-])c(Cl)cc2Cl)N1
InChIKey: ZERPCGGMVBYMLT-SUNKGSAMSA-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 413.26, ALogP 2.92, HBA 6, HBD 1, PSA 108.5, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: GCBGMFFPAAZMON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 518.45, ALogP 6.35, HBA 5, HBD 1, PSA 75.8, QED 0.25
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: KXKUFEBWUQXFEK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.45, ALogP 4.73, HBA 6, HBD 1, PSA 88.69, QED 0.45
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1
InChIKey: XUHBBTKJWIBQMY-HHHXNRCGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 711.67, ALogP 5.11, HBA 7, HBD 4, PSA 167.57, QED 0.09
Compound (SMILES): N[C@H](COc1cnc(Cl)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KLSYPIQWMFSSJW-FQEVSTJZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 at 5 uM ATP
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(NS(=O)(=O)c3ccccc3)cc2Br)N1
InChIKey: ATYBKJSLBVYTSI-LQWHRVPQSA-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 533.45, ALogP 3.26, HBA 6, HBD 2, PSA 111.53, QED 0.57
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)c3cc[nH]n3)ccc2Cl)N1
InChIKey: CDGBLBHMEZCGNS-VKJFTORMSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.91, ALogP 2.33, HBA 6, HBD 3, PSA 123.14, QED 0.63
Compound (SMILES): CCOCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIKey: NLOWRHHPLNNIIQ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor Y356A mutant expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.52, ALogP 2.69, HBA 7, HBD 2, PSA 78.41, QED 0.43
Compound (SMILES): O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O
InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.36, ALogP 2.93, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: UPFRLUKDHMINPH-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.24, ALogP 0.72, HBA 3, HBD 1, PSA 80.47, QED 0.78
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: RIRQVBKIUJQHPL-VWLOTQADSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 637.3, ALogP 6.58, HBA 3, HBD 1, PSA 77.92, QED 0.22
Compound (SMILES): CCCCN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: HRVIHQDVDQVYBE-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 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 246.27, ALogP 1.11, HBA 3, HBD 1, PSA 80.47, QED 0.81
Compound (SMILES): COc1ccc2c(c1)c(C(C)CNC(C)=O)cn2C
InChIKey: VGEJQAGYVJVBQV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expressed in NIH3T3 cells
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
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 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 = 3.7 nM (pChEMBL 8.430000305175781)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as Ca2+ flux by FLIPR assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 369.37, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-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 = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): O=C(O)CCCCNC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: ANYUCRJJKHLZON-DQEYMECFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 680.33, ALogP 5.85, HBA 4, HBD 3, PSA 115.81, QED 0.19
Compound (SMILES): N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: VEHIZKIENTWGCN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi TR
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 801.14, ALogP 6.62, HBA 6, HBD 12, PSA 191.64, QED 0.02
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: YGOKSIVHHLSPET-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.48, ALogP 3.58, HBA 8, HBD 2, PSA 115.94, QED 0.5
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: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11-beta-HSD2 expressed in HEK293 cells
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.65, ALogP 5.53, HBA 5, HBD 1, PSA 97.74, QED 0.51
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-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 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): COCCC1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(Cl)cc1Cl
InChIKey: DIFWLIKHISATKJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.33, ALogP 5.32, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MHOPTQKTBICWMN-XIJSCUBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 736.43, ALogP 6.99, HBA 4, HBD 1, PSA 98.23, QED 0.17
Compound (SMILES): COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: KXKHVDIJDBRCHO-PMCHYTPCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 695.34, ALogP 6.3, HBA 5, HBD 1, PSA 104.22, QED 0.16
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 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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)cc2Br)N1
InChIKey: BIDCPCXBDQEAOX-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 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 422.28, ALogP 2.16, HBA 5, HBD 2, PSA 102.66, QED 0.75
Compound (SMILES): Brc1cncc(N2CCCNCCC2)c1
InChIKey: DGINADWRRXVFLH-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 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIKey: ZQAQMOMRTYIDJU-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 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 466.49, ALogP 3.08, HBA 9, HBD 2, PSA 119.18, QED 0.49
Compound (SMILES): CNc1cccc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)n1
InChIKey: JRVUMBDCNCWNEP-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 425.44, ALogP 3.26, HBA 8, HBD 2, PSA 115.94, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1
InChIKey: LZMYTXMTFJGQJA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.39, ALogP 3.58, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-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 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): Clc1cncc(OC2CCCNC2)c1
InChIKey: CREADRXFMNTHBO-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1
InChIKey: XTJVNDMNVIYGHY-QDMVCWPOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F from human recombinant MDM2
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 474.43, ALogP 4.83, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): COc1cncc(N2CCCNCCC2)c1
InChIKey: SHALYUZFJLUFSL-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 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 221.3, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.82
Compound (SMILES): c1cncc(N2CCCNCCC2)c1
InChIKey: APYCQWZCHZQKRW-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 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 191.28, ALogP 1.27, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Brc1ccc(N2CCCNCCC2)cn1
InChIKey: RKHOYJFLFFRBNN-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 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 270.17, ALogP 2.03, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): CC(C)C(C/C=C1\CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
InChIKey: YQMGTUAKPTUCGH-REZTVBANSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdeltaC1b in absence of phospholipid
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 390.48, ALogP 3.47, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): Clc1cncc(N2CCCNCCC2)c1
InChIKey: WLPPBIMGKKVATA-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 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 225.72, ALogP 1.92, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C=COc1cc(N2CCCNCCC2)cnc1Br
InChIKey: BCTMPICFFTZGMY-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.21, ALogP 2.56, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-BGLPIVGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against human PC3 cell line with deleted p53
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)c1
InChIKey: MFBIUOFKXQKEGQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expressed in insect cells using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 67455.5 nM (pChEMBL 4.170000076293945)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1cc(OCCCNC2=NCCN2)no1)c1ccc2c(c1)OCO2
InChIKey: HSACVEKFGJAKFH-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 416.43, ALogP 1.52, HBA 9, HBD 3, PSA 127.44, QED 0.49
Compound (SMILES): CCCc1c(OCCCn2nnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: CQTCWVWUQDCTSG-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.43, ALogP 4.64, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WRGYDZSMTYBYJC-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.45, ALogP 4.78, HBA 5, HBD 1, PSA 92.87, QED 0.45
Compound (SMILES): CCCc1c(OCCCN(C)c2ncc(CC(=O)O)s2)ccc2c(C(F)(F)F)noc12
InChIKey: OVJGYBFXJVQSHK-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.47, ALogP 4.79, HBA 7, HBD 1, PSA 88.69, QED 0.44
Compound (SMILES): CCCc1c(OCCCN(C)c2cnc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: YOZGUTZZNGXRCT-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.43, ALogP 4.12, HBA 7, HBD 1, PSA 101.58, QED 0.46
Compound (SMILES): CCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIKey: HNBMEVGNLQVKHO-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 452.43, ALogP 4.12, HBA 7, HBD 1, PSA 101.58, QED 0.46
Compound (SMILES): CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(O)cc2)C(=O)O1)C(C)C
InChIKey: JKERAVGYQRGKNA-RQZCQDPDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to PKCdeltaC1b in presence of phospholipid
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.48, ALogP 3.32, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): N#Cc1cc(OCCOCC2CC2)ccc1OCC(O)CNCCNC(=O)Nc1ccc(O)cc1
InChIKey: VAWYRUMIUGPAEX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Partial agonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 484.55, ALogP 2.22, HBA 8, HBD 5, PSA 145.1, QED 0.19
Compound (SMILES): C=COc1cc(N2CCCNCC2)cnc1Br
InChIKey: FRXNJQHCVWNOGI-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 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.18, ALogP 2.17, HBA 4, HBD 1, PSA 37.39, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ncc(C(=O)O)cc2Cl)N1
InChIKey: ULLYVWJUMAKNAI-DYEKYZERSA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.8
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIKey: POKSZIQBBZUBDJ-OLILMLBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 563.48, ALogP 6.91, HBA 3, HBD 1, PSA 77.92, QED 0.24
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: YOQRDFGCIVWWAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.41, ALogP 4.66, HBA 4, HBD 1, PSA 70.71, QED 0.57
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)cc12
InChIKey: QXIUMMLTJVHILT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor Y356F mutant expressed in CHO cells
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 287.36, ALogP 2.17, HBA 4, HBD 3, PSA 81.07, QED 0.79
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
InChIKey: JBLUMBNIBNHRSO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor Y356A mutant expressed in CHO cells
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 413.26, ALogP 2.77, HBA 4, HBD 3, PSA 81.07, QED 0.66
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](CO)N1
InChIKey: FLKQWRKCBBAAGE-GUBZILKMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 76337 nM (pChEMBL 4.119999885559082)
Descriptors: MW 223.28, ALogP -0.39, HBA 4, HBD 2, PSA 76.36, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNZWDWPFTHLSHQ-WFLSRWDRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11-beta-HSD2 expressed in HEK293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 604.83, ALogP 8.29, HBA 5, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)cnc2Cl)N1
InChIKey: PBKKSVSTEODBGF-AGIUHOORSA-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)c[n+]([O-])c2Cl)N1
InChIKey: WAIZXDRVXGIBOS-AGIUHOORSA-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 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 394.82, ALogP 0.69, HBA 6, HBD 2, PSA 129.6, QED 0.43
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIKey: UUVRLWUZZUEUAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: YTAHOLPCQRGOAW-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 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 464.52, ALogP 3.32, HBA 8, HBD 2, PSA 107.73, QED 0.5
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)CCc1ccc2c(n1)NCCC2
InChIKey: CTOPQASYIWIPDN-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 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 512.59, ALogP 2.72, HBA 9, HBD 2, PSA 132.64, QED 0.44
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 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 = 0.87 nM (pChEMBL 9.0600004196167)
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: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.26, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.57
Compound (SMILES): O=C(O)C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: UHDVYHWPJKKLPO-IRLDBZIGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 595.22, ALogP 5.95, HBA 3, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)[nH]n1)c1ccc2c(c1)OCO2
InChIKey: CTHYLBXDQVAGEJ-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 = 2.1 nM (pChEMBL 8.680000305175781)
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Br)c1
InChIKey: WGJFTYPGQUZPEL-WWGRRREGSA-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 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 456.36, ALogP 1.87, HBA 6, HBD 1, PSA 99.5, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(Br)c3c(c2)OCO3)N1
InChIKey: FRKUDFVIJFQAQF-XUJVJEKNSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 422.28, ALogP 2.19, HBA 6, HBD 1, PSA 83.82, QED 0.8
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=C1
InChIKey: FYEHYMARPSSOBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: 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 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 645.93, ALogP 7.78, HBA 4, HBD 3, PSA 103.7, QED 0.3
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: JBHHUSIDAMWIJB-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.42, ALogP 4.86, HBA 5, HBD 1, PSA 92.87, QED 0.48
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 expressed in HEK293 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
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: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.43, ALogP 5.92, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: MZNOXHQFXHQCRQ-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 684.88, ALogP 7.51, HBA 3, HBD 1, PSA 77.92, QED 0.2
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIKey: WFRPBCOZTLVAQN-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 700.88, ALogP 7.39, HBA 4, HBD 1, PSA 87.15, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
InChIKey: WRGLVOHNHGTKTI-GDJIYFAZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 expressing MDA-MB-231 cells by BrdU proliferation assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 549.45, ALogP 6.52, HBA 3, HBD 1, PSA 77.92, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1F)c1ccc([N+](=O)[O-])cc1
InChIKey: BRAZLURTFMCAHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.39, ALogP 4.84, HBA 5, HBD 1, PSA 90.06, QED 0.38
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Br)N1
InChIKey: IWRYDSYPPLHXNG-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 422.28, ALogP 2.16, HBA 5, HBD 2, PSA 102.66, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12
InChIKey: XHLOLFKZCUCROE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
InChIKey: UWQJWDYDYIJWKY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)(S)[C@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-GSVOUGTGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 149.22, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: YNOMVALJSRCJTF-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 301.39, ALogP 0.9, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: ACGRLNDOQLQNOM-ZWDYZTTJSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 630.91, ALogP 9.32, HBA 6, HBD 1, PSA 106.97, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC(C)C)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC(C)C
InChIKey: QSBBZDQZFKHXAW-RCFLWTTFSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 799.23, ALogP 14, HBA 6, HBD 1, PSA 106.97, QED 0.03
Compound (SMILES): Clc1cc(N2CCCNCC2)cnc1Br
InChIKey: WPYTXBRSQCLTAR-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 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1ncc(N2CCCNCC2)cc1Br
InChIKey: CKEZLGKKMUHEMS-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 290.59, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccnc(N2CCC3CNCC32)n1
InChIKey: LGUHTSNWHUTCTC-UHFFFAOYSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 258.25, ALogP 1.29, HBA 4, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IDYXWNLWEWPKFX-PPJGDPJPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 905.06, ALogP 4.2, HBA 13, HBD 5, PSA 218.11, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: PWDHXWGBBXDGQO-SXXQQZPASA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 743.12, ALogP 12.44, HBA 6, HBD 1, PSA 106.97, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)OC)[C@H]2C(=O)[C@]3(C(=O)OC)C[C@]3(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: DPPVGIILKURADF-GTCLKWQDSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 771.18, ALogP 12.61, HBA 7, HBD 0, PSA 95.97, QED 0.02
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
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): CCC[C@H](NC(=O)[C@H](CC(C)C)C(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: PUNDCXSIFPDSLX-OALUTQOASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.52, ALogP 4.2, HBA 8, HBD 1, PSA 124.53, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)NC(CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O)C(N)=O
InChIKey: DURKEIXAKJIEGD-JHIBKCPMSA-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 919.05, ALogP 2.34, HBA 11, HBD 7, PSA 274.87, QED 0.05
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 494.91, ALogP 4.29, HBA 7, HBD 1, PSA 90.5, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(C)cc4)c3)[nH]c2n(CCC)c1=O
InChIKey: FHTHVMUNIOLZFP-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.49, ALogP 2.93, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): Oc1cc(N2CCCNCC2)cnc1I
InChIKey: HMSUQCBFNZLLMB-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.15, ALogP 1.19, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)cc(C)c1
InChIKey: DQRYGXUTHQISAW-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 = 537.86 nM (pChEMBL 6.269999980926514)
Descriptors: MW 434.52, ALogP 4.13, HBA 6, HBD 3, PSA 130.44, QED 0.31
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.68, ALogP 4.91, HBA 4, HBD 1, PSA 44.81, QED 0.45