lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNCC(O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: OZEXOCILYLUAHK-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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.57, ALogP 3.51, HBA 6, HBD 2, PSA 76.26, QED 0.34
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCn1ccnc1)C2
InChIKey: TWTORTJARQLAII-OBZNHSRCSA-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 524.73, ALogP 3.89, HBA 5, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1c[nH]cn1)C2
InChIKey: LHYVGMICRQIVJI-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 524.73, ALogP 3.96, HBA 4, HBD 2, PSA 95.16, QED 0.57
Compound (SMILES): CCCN(CC1CC1)C(=O)c1sc(Nc2c(C)cc(C)cc2C)nc1C
InChIKey: IAWDLGWSEFUVRL-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.55, ALogP 5.38, HBA 4, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CCCNCC(O)Cn1c(C)c(C(=O)c2ccccc2)c(=O)n1-c1ccccc1
InChIKey: ZDTBXQFNLCGHOS-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 = 28210 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.49, ALogP 2.54, HBA 6, 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@@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-QMHWCDLVSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c2c1
InChIKey: AICOROYUBQVFMY-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.43, ALogP 4.03, HBA 3, HBD 1, PSA 45.33, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1c[nH]cn1)C2
InChIKey: UWYKUTZFKXQGRL-YDTRGFDASA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 538.71, ALogP 3.02, HBA 5, HBD 3, PSA 115.39, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CN3CCC1CC3)C2
InChIKey: YRLWZMGUEMTKLT-HMGZHWBNSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.79, ALogP 3.95, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2
InChIKey: RRGFYPFFXNYKFX-MBCNDWFISA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 554.8, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: XKGYBIWGVCSKAC-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 = 96000 nM (pChEMBL 4.01800012588501)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)CN)C2
InChIKey: FRXULSOGAQLHDP-FNZAGENKSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 622.85, ALogP 1.49, HBA 7, HBD 3, PSA 155.74, QED 0.36
Compound (SMILES): CCCN(Cc1sc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: MTGPKDWDNOCSEA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.35, ALogP 6.83, HBA 4, HBD 1, PSA 28.16, QED 0.49
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCl)OCO3
InChIKey: FGIXZILUSHAOJP-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.84, ALogP 2.55, HBA 8, HBD 1, PSA 99.88, QED 0.38
Compound (SMILES): CCCN(Cc1sc(N(CC)c2ccc(C(C)C)cc2Br)nc1C(F)(F)F)CC1CC1
InChIKey: JOIHMLYSQJHWLB-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 518.49, ALogP 7.83, HBA 4, HBD 0, PSA 19.37, QED 0.32
Compound (SMILES): CCCN(Cc1sc(Nc2ccc(C(C)C)cc2Br)nc1C(F)(F)F)CC1CC1
InChIKey: IBAVUGWJVSMJLY-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.43, ALogP 7.41, HBA 4, HBD 1, PSA 28.16, QED 0.4
Compound (SMILES): CC(C)C(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: NTPXQKKNHPFURY-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccccc2)s1
InChIKey: GGCYNGKPFFUEPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.85, ALogP 4.61, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C1CCCNC1)C2
InChIKey: MJYXHDTVRYPNCQ-XKAMFDSPSA-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 541.76, ALogP 3.05, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)/C=C/c1c[nH]cn1)C2
InChIKey: FIYZNVKXTOGORQ-XCIVTMGESA-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 522.72, ALogP 4.04, HBA 4, HBD 2, PSA 95.16, QED 0.56
Compound (SMILES): CCCN(CC1CC1)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIKey: UIAWOPLJZWQRDL-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 486.77, ALogP 7.13, HBA 4, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): N#Cc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1
InChIKey: RWIYQHBETNJUES-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.52, ALogP 5.06, HBA 5, HBD 0, PSA 66.1, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1ccncc1)C2
InChIKey: NNZDLNFSZAVXNA-FRDKBHKLSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.71, ALogP 3.76, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: AGGJZIDVFGCZJK-KOEQRZSOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 5.55, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1ccccn1)C2
InChIKey: IWWVICGUVNGTPR-STQWGSIPSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.71, ALogP 3.76, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): CN(C)[C@H](Cc1c[nH]cn1)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: OWIZAOWCVQVVKC-GNYDIZNJSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 567.8, ALogP 3.5, HBA 5, HBD 2, PSA 98.4, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C2
InChIKey: UQKPGAVIKWODHF-XOSJJEKJSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 539.75, ALogP 2.9, HBA 5, HBD 3, PSA 121.18, QED 0.5
Compound (SMILES): Cn1cc(CC(=O)NCc2ccc(-c3nn[nH]n3)cc2)c2cc(OCc3ccc4ccccc4n3)ccc21
InChIKey: KQIWQCDKADTHEY-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 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 503.57, ALogP 4.34, HBA 7, HBD 2, PSA 110.61, QED 0.32
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1CCCCC1
InChIKey: UMLYSNLOCVQIRA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)cc1
InChIKey: XFPHQBBTMLURPJ-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 = 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 359.82, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1
InChIKey: CQZZCFVTEOJWAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCCN(Cc1sc(Nc2c(Br)cc(Br)cc2Br)nc1C(F)(F)F)CC1CC1
InChIKey: GQZQNFXJPOBBDE-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 606.14, ALogP 7.82, HBA 4, HBD 1, PSA 28.16, QED 0.33
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCl)OCCO3
InChIKey: WJHZRWBKASGXFE-QHCPKHFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.87, ALogP 2.59, HBA 8, HBD 1, PSA 99.88, QED 0.37
Compound (SMILES): CCCN(Cc1sc(Nc2c(C)cc(C)cc2C)nc1C(F)(F)F)CC1CC1
InChIKey: NDILXDHQADYSOY-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.54, ALogP 6.45, HBA 4, HBD 1, PSA 28.16, QED 0.54
Compound (SMILES): CC(CC(C)(C)C)OCCCc1c[nH]cn1
InChIKey: QCUVIXVQNBEYQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 224.35, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)OCCCc1c[nH]cn1
InChIKey: QRNQDILWLCKUGC-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 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 210.28, ALogP 1.93, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: QQYIJVYKDGWWTP-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 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 389.52, ALogP 5.48, HBA 5, HBD 2, PSA 80.32, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](N)C2
InChIKey: TZHCWDOORMHKCA-KKLQWCBXSA-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.6, ALogP 3.45, HBA 3, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC#N)C2
InChIKey: AQSJOHFTCLAXDU-DCEDVJGZSA-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.61, ALogP 3.85, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): CC(C(=O)Nc1ccc(CC(=O)O)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: ATPTYEVNGXTWTI-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.56, ALogP 6.34, HBA 4, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: LJGACYHHXPUHQJ-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 476.53, ALogP 6.41, HBA 4, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2Cl)s1
InChIKey: WKRXQQRDOWHITL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.9, ALogP 4.59, HBA 4, HBD 3, PSA 83.12, QED 0.64
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2ccccc2)nc1C
InChIKey: UCUPUXOHEGAHRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.88, ALogP 4.92, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CN1CCC(c2c[nH]c3ccccc23)C(O)C1
InChIKey: GVKCPEMZQPFRBK-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 = 5533.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 230.31, ALogP 1.95, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)Cn2c(C)c(C(=O)c3ccccc3)c(=O)n2-c2ccccc2)CC1
InChIKey: VMAGTGDEAZSKOW-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 510.64, ALogP 3.67, HBA 7, HBD 1, PSA 70.71, QED 0.37
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(C)n1CC(O)CN(C(C)C)C(C)C
InChIKey: UYZSJNDVHQWHHN-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 = 24120 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.5, ALogP 2.21, HBA 6, HBD 1, PSA 67.47, QED 0.72
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cn1cnnn1)C2
InChIKey: MGXNDBZXSGAHCY-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 512.68, ALogP 2.29, HBA 7, HBD 1, PSA 110.08, QED 0.64
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)c1ccc(C(=O)O)cc1
InChIKey: OBMVLVFVZFHMRW-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 540.64, ALogP 5.92, HBA 5, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1cccnc1)C2
InChIKey: RQQOFCUQMQZPCR-FRDKBHKLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 535.71, ALogP 3.76, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): O=C(O)c1ccc(CCNS(=O)(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: ZQINSCREWSCVMP-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 512.59, ALogP 5.19, HBA 5, HBD 2, PSA 105.59, QED 0.28
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1(C)CC1
InChIKey: YOPFEILWVOUSFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)C2CC2)nc1C
InChIKey: CWEYUMVRFKIALD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.84, ALogP 4.01, HBA 4, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1cc(C)c(NC(=O)c2cnc(NC(=O)C3CC3)s2)c(C)c1
InChIKey: OTRYTNJSIZLUNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 329.43, ALogP 3.67, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1nn(-c2ccccc2)c(OCC(O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIKey: LYFQOGBMXIPPKQ-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.57, ALogP 4.27, HBA 6, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): CCCN(Cc1sc(Nc2c(C)cc(Cl)cc2C)nc1C(F)(F)F)CC1CC1
InChIKey: IRNUWPICFPGYQU-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 431.96, ALogP 6.8, HBA 4, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChIKey: VPDWMZWOWRKIQD-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 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 244.34, ALogP 2.99, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: KYSCKYJNMTUJPA-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 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 214.31, ALogP 2.98, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C(CCS(C)(=O)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: SVYBGAZMDDWRJQ-FZFRTIMQSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 701.91, ALogP 1.94, HBA 8, HBD 4, PSA 178.63, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CCC1C(=O)O)C2
InChIKey: RXYOZLSKTAHXGH-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.69, ALogP 3.57, HBA 4, HBD 1, PSA 94.99, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: JHGWQJFSKCZPRM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 463.53, ALogP 6.42, HBA 4, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): CC(C)(C)CCCCOCCCc1c[nH]cn1
InChIKey: QOSSHUXFHGORCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 238.37, ALogP 3.58, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): CC(C)(C)CCCOCCCc1c[nH]cn1
InChIKey: VGUGROYMNGSBSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 224.35, ALogP 3.19, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1c(C)cc(C)cc1C
InChIKey: HOLBGXPLWKDXJO-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 389.52, ALogP 5.23, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1
InChIKey: IHIIELROGFZCBS-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 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 329.45, ALogP 4.66, HBA 1, HBD 2, PSA 34.82, QED 0.55
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-VSPOGIRPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21
InChIKey: BKHHGOOGUZLGME-DEDYPNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.44, ALogP 4.16, HBA 4, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1nnn[nH]1)C2
InChIKey: OSMPFKIPGKAUER-BNIKKZEQSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 512.68, ALogP 2.36, HBA 6, HBD 2, PSA 120.94, QED 0.61
Compound (SMILES): CC(Cc1ccc(C(=O)O)cc1)NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: ARZCDLUKHHSKGP-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 526.61, ALogP 5.57, HBA 5, HBD 2, PSA 105.59, QED 0.26
Compound (SMILES): CCCN(Cc1sc(Nc2c(Br)cc(C)cc2Br)nc1C(F)(F)F)CC1CC1
InChIKey: ILEBQUQFCNCBBT-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 541.27, ALogP 7.36, HBA 4, HBD 1, PSA 28.16, QED 0.38
Compound (SMILES): CCCN(Cc1sc(N(CC)c2c(C)cc(C)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: VTXGMWSAZQHNQL-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.01, ALogP 7.21, HBA 4, HBD 0, PSA 19.37, QED 0.39
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CCS(C)(=O)=O)C1=O)C2
InChIKey: ZCGPVLYAKJEBOU-AHJBDCKWSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 591.8, ALogP 2.85, HBA 6, HBD 1, PSA 120.93, QED 0.49
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1cccs1)C2
InChIKey: IVMBPHOMCIWUHC-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 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.74, ALogP 4.98, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIKey: KVCAEQYWDREIQG-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.51, ALogP 5.1, HBA 6, HBD 0, PSA 85.45, QED 0.23
Compound (SMILES): CNC1CCN([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: CKXVTFJGNRLOKF-XFSSTXOUSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 499.72, ALogP 3.31, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)CC13CC4CC(CC(C4)C1)C3)C2
InChIKey: FBCFBFJNYGQCNM-LPNNTANXSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 606.87, ALogP 5.66, HBA 4, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN)C2
InChIKey: DKSALKIFWFBTCZ-YGOYIFOWSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.61, ALogP 2.89, HBA 4, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCC1CCCNC1)C2
InChIKey: CVHZNGFFODOVCS-SQELAJNSSA-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 541.8, ALogP 4.39, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21
InChIKey: FSAYOXINKIQNEK-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 416.52, ALogP 5.28, HBA 5, HBD 0, PSA 51.54, QED 0.55
Compound (SMILES): CCCN(CCC)C(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C
InChIKey: KTEGSJCLCDVVJS-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.79, ALogP 6.42, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCO3.O=C(O)C(F)(F)F
InChIKey: VOYOAQVYLCRNEA-YCBFMBTMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.54, ALogP 1.56, HBA 10, HBD 1, PSA 106.36, QED 0.42
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3.O=C(O)C(F)(F)F
InChIKey: WMMHMFKJPFDKKP-JCOPYZAKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of topoisomerase I activity was determined in vitro by using the cleavable complex assay(calf thymus)
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.57, ALogP 1.6, HBA 10, HBD 1, PSA 106.36, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1C
InChIKey: XJCCLARMCWMAHX-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 = 69000 nM (pChEMBL 4.160999774932861)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: CMJNMXRSXCYJIR-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 506.34, ALogP 7.85, HBA 4, HBD 1, PSA 28.16, QED 0.37
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccccc2)c2ccccc12
InChIKey: VOQCKSNAVPGHAM-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 0, PSA 42.31, QED 0.43
Compound (SMILES): Cc1[nH]c(C)c(/C=C2\CN(Cc3ccccc3)CCC2=O)c1C=O
InChIKey: ZZVUSNFNVDNFCQ-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 322.41, ALogP 3.3, HBA 3, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): O=C1/C(=C/c2cc[nH]c2)CN(Cc2ccccc2)C/C1=C\c1cc[nH]c1
InChIKey: ACFCLLGSDFAVEQ-CLVAPQHMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.43, ALogP 3.89, HBA 2, HBD 2, PSA 51.89, QED 0.71
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1ccn(C(=O)c2ccccc2)c1
InChIKey: IDQYBUNFPWIBCD-PXLXIMEGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.45, ALogP 4.04, HBA 4, HBD 0, PSA 42.31, QED 0.65
Compound (SMILES): CCN(CC)C(CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: RJVJCZBVIWJDJU-FGALSUIOSA-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 621.91, ALogP 3.75, HBA 6, HBD 1, PSA 103.86, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1csc(N)n1)C2
InChIKey: IVMSSIKLOGXKSF-FPUALCIBSA-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 542.77, ALogP 3.89, HBA 6, HBD 2, PSA 105.39, QED 0.58
Compound (SMILES): O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)NCc1ccc(-c2nn[nH]n2)cc1
InChIKey: VUYVXGRLPPOJEX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.5, ALogP 3.85, HBA 6, HBD 2, PSA 105.68, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1cccnc1)C2
InChIKey: SPKUKHYFTMXAGU-YHZWXPKMSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 535.75, ALogP 4.64, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): COc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1
InChIKey: OBHSFBJNFZFDSD-JJIBRWJFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 450.54, ALogP 5.2, HBA 5, HBD 0, PSA 51.54, QED 0.39
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIKey: DHIAFLWIGSUHJU-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 454.96, ALogP 5.84, HBA 4, HBD 0, PSA 42.31, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: DBKNLHKEVPZVQC-LPEHRKFASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against ACE.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP -2.05, HBA 5, HBD 5, PSA 177.13, QED 0.19
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)C
InChIKey: VZPAOCHCLZMTIZ-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 = 83180 nM (pChEMBL 4.079999923706055)
Descriptors: MW 393.49, ALogP 2.54, HBA 6, HBD 2, PSA 76.26, QED 0.58
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CNC(C)(C)C
InChIKey: CUZLGKFLNHHSCB-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 = 81280 nM (pChEMBL 4.090000152587891)
Descriptors: MW 407.51, ALogP 2.93, HBA 6, HBD 2, PSA 76.26, QED 0.59
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LWLOMOQAPARWDL-CTFKUAQKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1443.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWONJHXXZQGBHM-CTFKUAQKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1445.74
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1CC(O)CN(C(C)C)C(C)C
InChIKey: SRFHYDJFFURQPU-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 = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.57, ALogP 3.66, HBA 6, HBD 1, PSA 67.47, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CC1CCCNC1)C2
InChIKey: QPNPJZRZOJMXQZ-XGRBPJQKSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 527.78, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1ccccc1
InChIKey: ICOPXDXFUPQJCR-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 333.41, ALogP 4.05, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: YRWMDSYVZHWNKM-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 = 430000 nM (pChEMBL 3.367000102996826)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: QLWDRAMFFJADEJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CC(S(C)(=O)=O)CN1)C2
InChIKey: OXIUYFTYKSWDKX-OYFHCDMDSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 577.81, ALogP 2.38, HBA 6, HBD 2, PSA 112.65, QED 0.54
Compound (SMILES): C[S+]([O-])CCC(N)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: JMOSWESHOOTQIP-KLFGHEKNSA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 549.8, ALogP 2.7, HBA 5, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): CN(C)C(CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: VQSZYMQVBWDSJN-MAMYHSDDSA-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 593.86, ALogP 2.97, HBA 6, HBD 1, PSA 103.86, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccncc1)C2
InChIKey: DMLVYVRRSAAXED-MQRABVPWSA-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 521.73, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): O=C(NCc1cccc(-c2nn[nH]n2)c1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: SMWNOTIMNOEYHN-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 = 28 nM (pChEMBL 7.550000190734863)
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)Cc1ccccn1)C2
InChIKey: GPHPGBKCXLZEMD-RHSVSJCASA-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.73, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C3CCC(=N)N3C1=O)C2
InChIKey: ZKXGPDWYRJXINB-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.71, ALogP 3.89, HBA 5, HBD 1, PSA 101.85, QED 0.59
Compound (SMILES): CC(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: CDXCUUGKLYZBPY-NYMACZPPSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.65, ALogP 3.07, HBA 4, HBD 2, PSA 86.71, QED 0.69