lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCCCC1CN1CCCC1
InChIKey: WHXQHLJEASVPJJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 320.86, ALogP 3.36, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-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 = 4610907.6 nM (pChEMBL 2.3399999141693115)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CC1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: PROCBUWEYFCOPD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for its binding affinity against Opioid receptor kappa 1 subtype in guinea pig brain (minus cerebellum) using [3H]U-69593 as radioligand.
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cn1ccnc1S(=O)(=O)Nc1cccc(C(c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1
InChIKey: XDASXYHIYMOGQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 523.66, ALogP 5.11, HBA 7, HBD 2, PSA 114.43, QED 0.36
Compound (SMILES): CCCN(Cc1sc(Nc2c(CC)cccc2CC)nc1C(F)(F)F)CC1CC1
InChIKey: WIOZEXBDJKNFCC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 425.56, ALogP 6.65, HBA 4, HBD 1, PSA 28.16, QED 0.46
Compound (SMILES): Cc1nc(C(F)(F)F)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SGKUTFVUTBIBKR-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.23, ALogP 5.09, HBA 3, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)(C)C
InChIKey: KUSGGGSLNMFDSU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.57, ALogP 3.51, HBA 6, HBD 2, PSA 76.26, QED 0.5
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1
InChIKey: MKPSNGLZOZKPDK-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.2, ALogP 4.79, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@](O)(CN1CCCC1=O)C2
InChIKey: QKFGNTYDOQGXHL-WWEDSPNTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.71, ALogP 3.48, HBA 4, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): CC(C(=O)Nc1ccc(CCCC(=O)O)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: MGNXCJNHCOCHIW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.61, ALogP 7.12, HBA 4, HBD 2, PSA 88.52, QED 0.21
Compound (SMILES): CC(C)C(NC(=O)OCCCc1c[nH]cn1)C(C)C
InChIKey: DZINJPXLRDJYMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 267.37, ALogP 2.75, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCCCCCSc1nccnc1C1=CCCN(C)C1
InChIKey: AFWSMDHEGYHFKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 291.46, ALogP 3.87, HBA 4, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): C=Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: WZTGKIRRMQSWDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)C)cc2)CC2CCC1N2C
InChIKey: LYCULYABSZPOPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 301.43, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cn1ccnc1S(=O)(=O)Cc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: IOCFUHVKNYICNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.6, ALogP 4.25, HBA 7, HBD 1, PSA 102.4, QED 0.56
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(CS(=O)(=O)c3ccccn3)c1)C1CC1)CCCCCC2
InChIKey: FKTMHPFYSWFORA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.6, ALogP 4.92, HBA 6, HBD 1, PSA 97.47, QED 0.54
Compound (SMILES): CCCN(Cc1sc(Nc2ccc(OC)cc2OC)nc1C(F)(F)F)CC1CC1
InChIKey: URXZBVXGPOSYQN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.51, ALogP 5.54, HBA 6, HBD 1, PSA 46.62, QED 0.54
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)Cn2c(C)c(C(=O)CCc3ccccc3)c(=O)n2-c2ccccc2)CC1
InChIKey: FXCZRQUEINPDKX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.69, ALogP 4.25, HBA 7, HBD 1, PSA 70.71, QED 0.31
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(F)nc1C(F)(F)F
InChIKey: UNFFMUXRKGUXDB-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.19, ALogP 4.92, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CN1CCC2c3c([nH]c4ccccc34)CCC2C1
InChIKey: DYADXWCUDMKIIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CN(C)CC(=O)NCC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: SLBFOIVYQOCPHN-HXVQJGFHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 544.76, ALogP 2.29, HBA 5, HBD 2, PSA 98.82, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CCC(N)=O)C1=O)C2
InChIKey: CIAAPGAYGUUMOS-CEBNGQAMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 556.73, ALogP 2.68, HBA 5, HBD 2, PSA 129.88, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC(=O)Nc3ncc[nH]3)C1=O)C2
InChIKey: SJADVKJBKUIVDK-VGNCIJBISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 608.77, ALogP 3.12, HBA 6, HBD 2, PSA 135.78, QED 0.46
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1Cl
InChIKey: VNXCMPYIEKTNIK-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN1C(=O)CCC1=O)C2
InChIKey: YIXFBWIVECEPSW-MHWRTBLVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.67, ALogP 3.08, HBA 5, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): Cn1cncc1CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: VQHADWSLWDMKIU-NUJSINJASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 524.73, ALogP 3.58, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): O=c1c2c(oc(O)c1C(c1cccc(CS(=O)(=O)c3ccccc3)c1)C1CC1)CCCCCC2
InChIKey: SHWKPGSILWCSAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.61, ALogP 5.52, HBA 5, HBD 1, PSA 84.58, QED 0.5
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: DJIHQKUFYTXKJR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.62, ALogP 5.22, HBA 6, HBD 2, PSA 121.88, QED 0.44
Compound (SMILES): COC(=O)[N+]12CCC(CC1)C(C(=O)NC[C@@]1(O)C[C@H]3CC[C@]1(CS(=O)(=O)N1CCC4(C=Cc5ccccc54)CC1)C3(C)C)C2
InChIKey: BFZIIEHECQVPQB-CXNPKWBMSA-O
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 626.84, ALogP 3.67, HBA 6, HBD 2, PSA 113.01, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\CN(Cc3ccccc3)CCC1=O)cn2C(=O)c1ccccc1
InChIKey: HTVCHSRDDQXBHC-LFVJCYFKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.54, ALogP 5.2, HBA 5, HBD 0, PSA 51.54, QED 0.39
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)C12
InChIKey: OJDXKBJOHNWAJF-QHGLUPRGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.36, ALogP 0.49, HBA 5, HBD 0, PSA 80.75, QED 0.69
Compound (SMILES): CCCN(CC1CC1)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1CC
InChIKey: MUDJIHASHWSZBT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 446.83, ALogP 6.67, HBA 4, HBD 1, PSA 45.23, QED 0.49
Compound (SMILES): CCCN(Cc1oc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: IHNKLXUVJQETDQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.72, ALogP 7.02, HBA 4, HBD 1, PSA 41.3, QED 0.46
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(C(F)(F)F)nc1C(F)(F)F
InChIKey: FCHOECXTDICNPB-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.2, ALogP 5.8, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C(N)CCS(C)(=O)=O)C2
InChIKey: FEPUOBDPUNRMJO-MFCSNTOFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 593.81, ALogP 1.81, HBA 7, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@@H](N)CCC(N)=O)C2
InChIKey: JFORQSJIEQRPEO-SRYQUFAXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 558.75, ALogP 1.64, HBA 6, HBD 4, PSA 155.82, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: ZJESXGUEVDCNLC-YXUAIILISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 543.77, ALogP 3.42, HBA 5, HBD 3, PSA 112.73, QED 0.47
Compound (SMILES): CC(C)[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: PPWHAMJHWSQFJG-TVFROPFISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.75, ALogP 3.03, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(C4OCCO4)cc23)CC1
InChIKey: WSLFIUZGYAPIBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 284.36, ALogP 2.93, HBA 3, HBD 1, PSA 37.49, QED 0.92
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)c1c[nH]cn1)C2
InChIKey: RWWVMSRMQBBNKT-ORQKKFJMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 616.85, ALogP 3.55, HBA 6, HBD 2, PSA 129.3, QED 0.44
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCc1c[nH]cn1)CCS(C)(=O)=O)C2
InChIKey: XOPKLRFXUQYBBS-DUIWDDNPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 645.89, ALogP 3.51, HBA 6, HBD 2, PSA 132.54, QED 0.41
Compound (SMILES): Cn1cnc(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: OYANVNWDSTVDBN-DUIWDDNPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 630.88, ALogP 3.34, HBA 7, HBD 0, PSA 109.65, QED 0.42
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCN)C2
InChIKey: ACRJFLNATMBKDE-LIXHSBQKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.68, ALogP 2.96, HBA 4, HBD 2, PSA 92.5, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: IHKDKRYMCIBKJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 492.64, ALogP 5.83, HBA 5, HBD 1, PSA 84.58, QED 0.47
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)CS(=O)(=O)C12
InChIKey: MVJDZQMHSSCNFI-CFMCSPIPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.35, ALogP 0.75, HBA 5, HBD 0, PSA 80.75, QED 0.61
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-YBZFOXLFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CC(=O)Nc3nn[nH]n3)C1=O)C2
InChIKey: LXZVQPDYNODQLZ-QRIAGTGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 610.74, ALogP 1.95, HBA 8, HBD 3, PSA 170.35, QED 0.4
Compound (SMILES): CCCN(Cc1sc(Nc2c(C)cc(C)cc2Br)nc1C(F)(F)F)CC1CC1
InChIKey: VKTLOCDSVVADAB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 476.41, ALogP 6.91, HBA 4, HBD 1, PSA 28.16, QED 0.45
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2cccc3ccccc23)n1
InChIKey: PJXFJCFLPQNCFQ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 359.34, ALogP 3.73, HBA 5, HBD 3, PSA 107.72, QED 0.38
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: MPVYRJFQIDKHMY-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.17, ALogP 3.88, HBA 5, HBD 3, PSA 107.72, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(ccn2Cc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)c1
InChIKey: AKADGVHSWDPGHJ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.52, ALogP 6.67, HBA 4, HBD 1, PSA 64.35, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CCS(N)(=O)=O)C1=O)C2
InChIKey: PNRRDVRHNNQXFW-KYFUVCTDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 592.78, ALogP 2.09, HBA 6, HBD 2, PSA 146.95, QED 0.46
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: UMWIKDJYKOJTLS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.51, ALogP 6.02, HBA 6, HBD 2, PSA 118.73, QED 0.28
Compound (SMILES): CCCN(Cc1sc(Nc2c(C)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: JELCIOWJPUALOT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.37, ALogP 7.14, HBA 4, HBD 1, PSA 28.16, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NCCc1c[nH]cn1)C2
InChIKey: VOAPNCFXGPNKGC-NUJSINJASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.75, ALogP 3.76, HBA 4, HBD 3, PSA 107.19, QED 0.5
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: XRSROGZJPUWHNX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 472.79, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: QMMRHASQEVCJGR-FPMFFAJLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.39, ALogP 0.14, HBA 4, HBD 3, PSA 112.73, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-UDZIJMSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1345.62
Compound (SMILES): O=C(NC(c1ccccc1)C1CCCCC1)OCCCc1c[nH]cn1
InChIKey: HRBGUFPRCCRUJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.46, ALogP 4.39, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C1CN3CCC1CC3)C2
InChIKey: IXUVYBXOOQUFFT-PPYYGLFBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 567.8, ALogP 3.39, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)NC1CCCCC1)C2
InChIKey: VKDQHJQLVZHQNK-GTTXMTDLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.79, ALogP 4.57, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): Cc1[nH]cnc1C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: JFFRUUYEZXEWSD-ZLIGTFTASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.7, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): O=C(NCc1ccc(OCc2ccc3ccccc3n2)cc1)c1cccc2c(=O)cc(-c3nn[nH]n3)oc12
InChIKey: CHNHDJKUMQWGKG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.51, ALogP 4.03, HBA 8, HBD 2, PSA 135.89, QED 0.33
Compound (SMILES): CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CC2OCCN(Nc3ccccc3)C2=O)cc1
InChIKey: LMQCSKDKFQFEOO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 381.44, ALogP 1.23, HBA 5, HBD 4, PSA 120.54, QED 0.42
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: PWJCWRKOASSUHL-GARJFASQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.37, ALogP 0.08, HBA 4, HBD 3, PSA 112.73, QED 0.62
Compound (SMILES): N#Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIKey: RIAHUZSRAVBANR-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.21, ALogP 4.66, HBA 4, HBD 1, PSA 78.67, QED 0.71
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2-c2ccccc2)c(C)c1
InChIKey: CJSMRSKBJZEIAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.57, ALogP 6.33, HBA 5, HBD 2, PSA 80.32, QED 0.5
Compound (SMILES): Cc1c(C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)(C)C
InChIKey: IGJVDTYLWBJYDF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 72440 nM (pChEMBL 4.139999866485596)
Descriptors: MW 413.54, ALogP 2.99, HBA 7, HBD 2, PSA 76.26, QED 0.58
Compound (SMILES): CCCNCC(O)Cn1c(C)c(C(=O)c2cccs2)c(=O)n1-c1ccccc1
InChIKey: JCKJIYACBBECQA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 72440 nM (pChEMBL 4.139999866485596)
Descriptors: MW 399.52, ALogP 2.6, HBA 7, HBD 2, PSA 76.26, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1ccccn1)C2
InChIKey: NAYATJDRTUZUHI-GTTXMTDLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 549.74, ALogP 3.69, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: WSGXUIQTEZDVHJ-GARJFASQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 299.37, ALogP -0.06, HBA 4, HBD 3, PSA 112.73, QED 0.64
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccccc12
InChIKey: ZPMXWGBWYLLQKG-LDADJPATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1-c1cccs1
InChIKey: IAXBEEZQRRFFDT-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.78, ALogP 6.15, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-NGXZDTIWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: OKHNULCDQJNMKH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.56, ALogP 6.63, HBA 4, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccc(C(=O)OC)cc23)CC1
InChIKey: HQHXNSHLZLEDGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 383.71 nM (pChEMBL 6.420000076293945)
Descriptors: MW 284.36, ALogP 3.06, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCN(Cc1sc(N(C)c2c(C)cc(C)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: ZXTCOIOCSYWXIL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.98, ALogP 6.82, HBA 4, HBD 0, PSA 19.37, QED 0.44
Compound (SMILES): CCCN(Cc1sc(Nc2c(C)cc(C)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: LJDBHBOGOHCXJR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.96, ALogP 6.8, HBA 4, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): CC(NC(=O)OCCCN1CCCCC1)C(C)(C)C
InChIKey: XVGMGKWQCWDNSG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.42, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NCCCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: YPMRTBGTPRNYHB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.59, ALogP 5.51, HBA 6, HBD 2, PSA 105.68, QED 0.25
Compound (SMILES): CC(C)(C)CCOCCCN1CCCCC1
InChIKey: ZTYVJNYCCVFJGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 227.39, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): O=C(O)c1ccc(Cc2noc(-c3ccc4ccc(OCc5ccc6ccccc6n5)cc4c3)n2)cc1
InChIKey: KBTASISFPRLTNB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.52, ALogP 6.31, HBA 6, HBD 1, PSA 98.34, QED 0.28
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cnc(NC(=O)OC(C)(C)C)s2)c(C)c1
InChIKey: GAYHCDONHMTTTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.47, ALogP 4.67, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1ccncc1)C2
InChIKey: NGBDRQUIPVYXEX-IUNZSJPTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 549.74, ALogP 3.69, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1cccnc1)C2
InChIKey: PCUKLINYEPRYIY-IUNZSJPTSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.74, ALogP 3.69, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CC(C(=O)NCc1ccccc1-c1nn[nH]n1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: FQWAVMRFISHXBT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 514.59, ALogP 5.57, HBA 6, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cn1ccnc1)C2
InChIKey: CCXMZTSJGNBYIC-ZXDNMGRFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 510.7, ALogP 3.5, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: XEJXROYAXRNSCE-BUVRLJJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.53, ALogP 5.61, HBA 3, HBD 1, PSA 45.33, QED 0.41
Compound (SMILES): O=C(NCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: BWJNPPHIMLQIIS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 486.54, ALogP 5.08, HBA 6, HBD 2, PSA 105.68, QED 0.33
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-ATEJDMMGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-RASJMTDNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccco2)s1
InChIKey: BFSDCMXBRNMKDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 361.81, ALogP 4.2, HBA 5, HBD 2, PSA 84.23, QED 0.73
Compound (SMILES): Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)C
InChIKey: DNSZEGKDVYSKEE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 11750 nM (pChEMBL 4.929999828338623)
Descriptors: MW 421.54, ALogP 3.12, HBA 6, HBD 2, PSA 76.26, QED 0.49
Compound (SMILES): CCCNCC(O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: MVBHWZHXSXDVEV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Compound was tested for inhibition of daunomycin efflux in the resistant human T-lymphoblast cell line CEM vcr1000.
Measurement: EC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.54, ALogP 3.12, HBA 6, HBD 2, PSA 76.26, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: ZJPGOXWRFNKIQL-HRCADAONSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 359.43, ALogP 0.62, HBA 4, HBD 2, PSA 103.94, QED 0.8
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C(F)(F)F)c(C)c1
InChIKey: YRRVHMSTXPBZFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.46, ALogP 5.69, HBA 5, HBD 2, PSA 80.32, QED 0.66
Compound (SMILES): CC(C(=O)NCc1ccc(CC(=O)O)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: RSRBQNJACKXCPP-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 504.59, ALogP 6.01, HBA 4, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): CC(C(=O)NCc1cccc(C(=O)O)c1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: ZASLYZMVFOXXHL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 490.56, ALogP 6.09, HBA 4, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): CC(C(=O)NCc1ccc(C(=O)O)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: YVOBAAHJTNUEMA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.56, ALogP 6.09, HBA 4, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): CCCOc1nccnc1C1=CCCN(C)C1
InChIKey: ISAQYULXLFYSLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 233.31, ALogP 1.98, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CC(C)[C@@H](N)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: SVKPBYXXDKQCLJ-ZYPUAGOQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.74, ALogP 3.59, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: UWKMFEOQWPCWLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for human M1 cloned muscarinic receptor subtype expressed in CHO-K1 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 715.04, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1c[nH]cn1)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: ZRLPQYDAFAJZCB-QHYGJLJCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 637.85, ALogP 3.16, HBA 6, HBD 4, PSA 144.49, QED 0.32
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: RYNJJMSPSSJBGF-ZTFZWQTPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 515.76, ALogP 3.98, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: WGGSIPLPGMJBIF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 210000 nM (pChEMBL 3.677999973297119)
Descriptors: MW 394.26, ALogP 5.86, HBA 3, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity towards Tachykinin receptor 1 by using [3H]SP binding assay in rat brain membranes
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.57, ALogP 5.11, HBA 3, HBD 1, PSA 53.39, QED 0.44
Compound (SMILES): CC1(C)C(NC(=O)OCCCc2c[nH]cn2)C1(C)C
InChIKey: CMPGZDKNYUIAPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 265.36, ALogP 2.5, HBA 3, HBD 2, PSA 67.01, QED 0.8
Compound (SMILES): O=C(O)c1ccc(CCNC(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: IXSRNSVQRMOPTQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 476.53, ALogP 5.64, HBA 4, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NC(C)C(C)C
InChIKey: VIJXCAHIZOBABG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.45, ALogP 3.57, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): COC(=O)CCN(C(=O)Cc1cn(C)cn1)[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: QXGOFOWWBUNTSX-CEQYTIJJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 610.82, ALogP 3.86, HBA 7, HBD 0, PSA 101.81, QED 0.4