lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(OC(=O)N[C@@H](C)c3ccccc3)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: AVTITURLDNGPIM-DAXAVGQISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 563.61, ALogP 6.32, HBA 7, HBD 1, PSA 92.32, QED 0.25
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 477.61, ALogP 4.83, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccc(F)cc21
InChIKey: QCDOIEFGQMXOBO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-A receptor in rat pancreas
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.54, ALogP 5.07, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: PPJIHEANSNVZEO-ZSPWYYDASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 400.99, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCF)C1
InChIKey: RAQYOHMORIPGGL-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 5188 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.79, ALogP 4.13, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc2c(Cc3ccc4c(c3)OCO4)c3ccccc3nc2c1
InChIKey: ZNIQDBVATXDCBV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 313.36, ALogP 4.71, HBA 3, HBD 0, PSA 31.35, QED 0.5
Compound (SMILES): CNC(=O)C[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: YUZKXUICGATZSE-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 2266 nM (pChEMBL 5.639999866485596)
Descriptors: MW 280.8, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)NCc2ccccc2)C1
InChIKey: JVZFUFCDIAOQJH-AZUAARDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.9, ALogP 4.08, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XPAHSKSBHMOJNZ-DIAUVYRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against human plasma renin
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1465.72
Compound (SMILES): CCC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YLFGKFNAVPVWDW-IUUVLTMPSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1052.29
Compound (SMILES): COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC)c(O)c2)cc1O
InChIKey: FHAGEYRSWPQEQJ-OKILXGFUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of His-tagged human platelet 12-lipoxygenase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2cc(F)ccc21
InChIKey: NUSKNLJHVQYSCE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-A receptor in rat pancreas
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 474.54, ALogP 5.07, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1
InChIKey: HXKOFQYJBUCYAA-RBBKRZOGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 385.94, ALogP 4.94, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)cc1)Oc1ccccc1-3
InChIKey: GZVGUQWAUCAVDI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
InChIKey: CJHLRGCXPGIPCB-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant evaluated against thrombin (Factor IIa)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.89, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Oc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: IOJCTMLKEOUNNS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.48, ALogP 1.76, HBA 6, HBD 1, PSA 103.23, QED 0.41
Compound (SMILES): OC1(CCCc2ccccc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: VSVCTEVBQPUVMW-IOWSJCHKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit binding of [125I]-MIP-1 alpha to C-C chemokine receptor type 5 in Chinese hamster ovary (CHO) cell membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.73, ALogP 6.13, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): COC(=O)c1c(Br)c(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2
InChIKey: YVRFIROLGABNBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: IC50 value was measured as RNA dependent DNA polymerase associated activity by using 10e-3 units of radiolabeled template poly(rC)-oligo(dG).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 576.15, ALogP 3.93, HBA 10, HBD 0, PSA 107.98, QED 0.49
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(F)c1)Oc1ccccc1-3
InChIKey: NVMMRAHFZTXRQY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.45, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.52
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: WCWNFANFHMNQEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(C(F)(F)F)cc1)Oc1ccccc1-3
InChIKey: NRCVRALBQJXGMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.46, ALogP 7.46, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PQFFVJWEINSREY-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.55, ALogP 3.12, HBA 6, HBD 1, PSA 103.23, QED 0.28
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: JHTFPOOWJFSFAY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 397.43, ALogP 4.94, HBA 5, HBD 0, PSA 57.65, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)C(c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc23)cc1
InChIKey: AMWHTWLJFCHTAT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 503.6, ALogP 7.29, HBA 5, HBD 0, PSA 57.65, QED 0.19
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)C1c2ccccc2CCc2ccccc21
InChIKey: YRFGKNFBHATPQQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 386.45, ALogP 4.6, HBA 4, HBD 0, PSA 44.76, QED 0.62
Compound (SMILES): CCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: OAADSIGYDOVRFC-SCOSXOCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 643.92, ALogP 5.67, HBA 5, HBD 5, PSA 117.55, QED 0.1
Compound (SMILES): CCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: UDJXOLOWZNRLOK-NRZBWZRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 629.89, ALogP 5.28, HBA 5, HBD 5, PSA 117.55, QED 0.11
Compound (SMILES): CCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: DCQRGZSTPIFTHA-BILYYPNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 615.86, ALogP 4.89, HBA 5, HBD 5, PSA 117.55, QED 0.13
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: KPVIOCABSVNGOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.99, ALogP 3.71, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c3c(c(OC)c(Br)c1C(=O)OC)OCO3)OCO2
InChIKey: YDXKUCOMTNYVTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: IC50 value was measured as RNA dependent DNA polymerase associated activity by using 1*10e-3 units of radiolabeled template poly(rC)-oligo(dG)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497.25, ALogP 3.16, HBA 10, HBD 0, PSA 107.98, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDVOCLCWTSIUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.57, ALogP 3.15, HBA 5, HBD 2, PSA 106.03, QED 0.45
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CDLIINUDXVELEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.39, ALogP 1.14, HBA 5, HBD 3, PSA 153.3, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C
InChIKey: ZZAWYZMELVUDJZ-RPRNNFTRSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1125.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O
InChIKey: CDISWMCLLRNTSQ-OBXUODHZSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 848.02, ALogP -0.08, HBA 10, HBD 9, PSA 286.49, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(N)=O
InChIKey: RXSIQCVCJCHLJO-INTQXLQLSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 811.94, ALogP 0.66, HBA 10, HBD 7, PSA 250.71, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O
InChIKey: MVKIAKQYOLSMAX-ZUASMSMSSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity towards porcine kidney renin
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 925.1, ALogP 1.19, HBA 11, HBD 8, PSA 279.81, QED 0.05
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@](C)(O)CN43)cc1
InChIKey: QDNMERQLRWGGDY-AXRJEEMOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 257.38, ALogP 2.7, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCC1C2C3CCN2[C@H](C3)C[C@@H]1c1ccc(C)cc1
InChIKey: GZWGAKOZADNOEU-NPHMYQBISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.43, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1cc(C)nc2ccccc12
InChIKey: GTTDDHFXENWZAW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 335.36, ALogP 3.58, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: CZSWAWHVJSOYMB-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human Tachykinin receptor 2
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 791.95, ALogP -1.84, HBA 11, HBD 11, PSA 327.26, QED 0.05
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MLWADBYSKJFPDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 578.5, ALogP 4.78, HBA 3, HBD 2, PSA 93.14, QED 0.31
Compound (SMILES): O=C(OCc1ccccc1)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: HWNMJOYXZVLVOL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 447.49, ALogP 5.99, HBA 5, HBD 0, PSA 57.65, QED 0.24
Compound (SMILES): Cn1nnnc1C(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: VIMMECPCYZXUCI-MMKWGKFASA-N
Target: Hydroxymethylglutaryl-CoA synthase, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17425
Assay: In vitro inhibition of rat liver microsomal HMG-CoA reductase activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.43, ALogP 3.07, HBA 7, HBD 1, PSA 90.13, QED 0.49
Compound (SMILES): CN1C2CCC1C(c1cc(C(C)(C)C)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MCXVQEGECPBTDZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.91, ALogP 5.36, HBA 3, HBD 0, PSA 29.27, QED 0.72
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN
InChIKey: AHZXOZHBNFQCFJ-CYSYYESTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 602.86, ALogP 5.04, HBA 5, HBD 4, PSA 107.69, QED 0.23
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCN
InChIKey: UOWIIRNEPQCBCG-CIUZRYJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 588.84, ALogP 4.65, HBA 5, HBD 4, PSA 107.69, QED 0.25
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)c[nH]2)cc1
InChIKey: PORLBUSMWVWYQB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity on human Dopamine receptor D3 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 318.42, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCC[C@@]1(O)CN2C3CC[C@@H]2C[C@H](c2ccc(C)cc2)C31
InChIKey: DZQDCXYKGIEDDJ-XBBDAYDNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 285.43, ALogP 3.48, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2[C@@](O)(c2ccccc2)CN43)cc1
InChIKey: VMBSZAVHWRUISI-KRCSLNALSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.45, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Cc1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: QJLFNDIEDQOREP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human Phosphodiesterase 4A isoform using construct representing the common region of spliced variants expressed as GST-fusion proteins in Sf9 cells.
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XWEMPCOASLFLQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.05, ALogP 4.83, HBA 3, HBD 2, PSA 93.14, QED 0.47
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC4C2C(=O)CN43)cc1
InChIKey: NWRMTPHQJUHLJH-NOZYUVCASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: The compound was tested for inhibition of [3H]norepinephrine uptake in HEK cells by expressing cDNA for human norepinephrine transporter
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 241.33, ALogP 2.51, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: RKLFVAQTVCZJCS-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1cccnc1)C(C)C
InChIKey: ZCTACFQVPLBIDT-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccccn1)C(C)C
InChIKey: NQCRFBCLDYCVON-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: BVVNIFMQNVRCER-VPFUYYLISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory activity against human Tachykinin receptor 2
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 811.38, ALogP -0.77, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2cc(Cl)c(Cl)cc21
InChIKey: ANYJYMDHMSMVDX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity was measured by its ability to displace [3H]CCK-8S from CCK-A receptor in rat pancreas
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 525.44, ALogP 6.24, HBA 3, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OC(C)(C)O2)c1c2ccccc2nc2ccccc12
InChIKey: GTLRAUMURPBKNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 399.45, ALogP 5.2, HBA 5, HBD 0, PSA 57.65, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc([N+](=O)[O-])cc1)c1c2ccccc2nc2ccccc12
InChIKey: WCIYXANHYASICQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 372.38, ALogP 4.6, HBA 5, HBD 0, PSA 82.33, QED 0.23
Compound (SMILES): Cc1c(Cc2ccncc2)c2cc(CCC(=O)O)ccc2n1CCNS(=O)(=O)c1ccc(F)cc1
InChIKey: QXOWCKXRNBDYFR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.58, ALogP 4.07, HBA 5, HBD 2, PSA 101.29, QED 0.35
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)c1c2c(nc3ccccc13)CCCC2
InChIKey: OQUYJGQEHATGLA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 375.42, ALogP 4.15, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCN
InChIKey: PXGWSMWDCDERPV-QKIQCKDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from opioid receptor mu 1 on crude membrane fractions obtained from whole rat brain (minus cerebellum)
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 574.81, ALogP 4.26, HBA 5, HBD 4, PSA 107.69, QED 0.28
Compound (SMILES): CCOC(=O)C(CC(C)C)NC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: AGWINCPCXUTIHM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 691.73, ALogP 5.56, HBA 12, HBD 1, PSA 146.31, QED 0.21
Compound (SMILES): COc1ccc(C2(OC(=O)N[C@@H](C)c3cccc4ccccc34)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FFJYBEOEJYDRNP-JDRJKRQWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 703.74, ALogP 7.5, HBA 10, HBD 1, PSA 120.01, QED 0.14
Compound (SMILES): Cc1[nH]c2ccc(CCC(=O)O)cc2c1Cc1ccncc1
InChIKey: AOOOAFRVIKPTRE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for the ability to inhibit human platelets microsomal Thromboxane A2 synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 294.35, ALogP 3.48, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZMIWCRUPNJJWPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 481.62, ALogP 3.66, HBA 5, HBD 2, PSA 106.03, QED 0.39
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)C)no2)N3C)cc1
InChIKey: NNUGMIGHMIYPID-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.47, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MEYJHCDQLNCWOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 368.87, ALogP 1.84, HBA 3, HBD 2, PSA 93.14, QED 0.81
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QIVBGTPLAHYGEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.59, ALogP 4.31, HBA 3, HBD 2, PSA 93.14, QED 0.5
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIKey: FCPVYOBCFFNJFS-LQDWTQKMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta-lactamase incubated for 10 mins followed by nitrocefin substrate challenge and measured for 5 mins in presence of Triton X-100 by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): COC(=O)C(c1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1
InChIKey: PFQISMRUXMIYPF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of binding of [125I]ET1 to cloned human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 360.41, ALogP 4.5, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: ORRFUYVNMZSYIC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGF receptor alpha autophosphorylation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 467.55, ALogP 2.98, HBA 8, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BXBNADAPIHHXJQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 233.27, ALogP 2.04, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCc1cc(C2C(c3ccc(C)cc3)CC3CCC2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: ZJSJRAMPYCUPKH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.86, ALogP 4.62, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2ccno2)N3C)cc1
InChIKey: LLTFLCBWDZIXGL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 282.39, ALogP 3.72, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1C2CCC1C(c1ccno1)C(c1ccc(Cl)cc1)C2
InChIKey: OOCVKMWYXDRARP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.8, ALogP 4.06, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1
InChIKey: OEUNHOYSAHYKJP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.5, ALogP 5.01, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc3nc(S(N)(=O)=O)sc3c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NNUPFNNJFWVSBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.5, ALogP 1.8, HBA 5, HBD 2, PSA 106.03, QED 0.66
Compound (SMILES): COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2
InChIKey: JMZOMFYRADAWOG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every minute by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.35, ALogP 2.4, HBA 10, HBD 0, PSA 107.98, QED 0.67
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MPDOEEUDZFLCDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.68, ALogP 4.78, HBA 5, HBD 2, PSA 106.03, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIKey: AQRXDPFOYJSPMP-QFIPXVFZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: The compound was evaluated for its binding affinity against PAF receptor in human platelet
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 458.58, ALogP 3.39, HBA 7, HBD 0, PSA 94.39, QED 0.46
Compound (SMILES): Cc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 316.83, ALogP 4.37, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: INTPTKHSGKBHHW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): COc1cc(CCN)c2c(c1OC)OCC2
InChIKey: GGGQVCBWGWDHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from rat hippocampal homogenate 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 223.27, ALogP 1.14, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1c2c(c(CCN)c3c1OCC3)CCO2
InChIKey: NZPLNCQAEYLYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand
Measurement: Ki = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 235.28, ALogP 1.07, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): CCOc1c(OC)cc(CCN)cc1OC
InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from rat hippocampal homogenate 5-hydroxytryptamine 1A receptor
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: OFDMTNIWJSEJHX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 563.56, ALogP 4.21, HBA 10, HBD 1, PSA 120.01, QED 0.38
Compound (SMILES): CCOC(=O)CNC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
InChIKey: CJWHCEUECPKIGE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 635.62, ALogP 4.15, HBA 12, HBD 1, PSA 146.31, QED 0.29
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UEANEESEJYYGGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II (CA2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480.65, ALogP 3.89, HBA 3, HBD 2, PSA 93.14, QED 0.46
Compound (SMILES): O=C(O)c1cc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-MRCUWXFGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: LMUPFUZBFXFBCX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity towards recombinant human Protein-tyrosine phosphatase 1B was determined
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.28, ALogP 1.76, HBA 4, HBD 3, PSA 120.77, QED 0.7
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: WTMZVIILZZXXFO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency of compound against human Coagulation factor Xa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 501.89, ALogP 1.79, HBA 10, HBD 2, PSA 132.51, QED 0.35
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1
InChIKey: WQPYOTZEECMDDI-PKTZIBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 399.96, ALogP 5.33, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CC(C)CN1CC(=O)C(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1=O
InChIKey: PXXQXBNYVWENDC-KEKNWZKVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Affinity for human Cathepsin B
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 465.55, ALogP 2.47, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)Oc2ccccc2)C1
InChIKey: IKQCRXDMGMJMFY-QNSVNVJESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 329.83, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)/C=C/[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: PYSPNZYJFHNGTR-FFAUQURTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.79, ALogP 3.1, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C2Oc3ccccc3-c3ccc4c(c32)C(C)=CC(C)(C)N4)cc1
InChIKey: BVWMDHAJHGNBDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(F)cc(Br)c1)Oc1ccccc1-3
InChIKey: YFNBIUHMEJNYNB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.35, ALogP 7.34, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(Cl)cc(Cl)c1)Oc1ccccc1-3
InChIKey: DTIMQMAYRMJPRM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity was determined in Human progesterone receptor(hPR) of CV-1 cells in cotransfection assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CS)C(=O)O)C(=O)O
InChIKey: YSSXJYWVWWFWMY-WHFBIAKZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory activity against expressed rat Glutamate carboxypeptidase II, using a substrate concentration of 5 uM
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 294.29, ALogP -1.01, HBA 5, HBD 6, PSA 153.03, QED 0.31
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)O)C1
InChIKey: QEBZNCBTDUQTGK-WCQYABFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.76, ALogP 2.85, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIKey: ONVQNICZEDGKRG-XETRGNPWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.99, ALogP 5.07, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COC(=O)Nc2ccccc2)C1
InChIKey: NMJUFTXXNHJCGA-VQIMIIECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit high affinity uptake of [3H]-5-HT at Serotonin transporter (SERT) using rat midbrain
Measurement: Ki = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.87, ALogP 4.62, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccccc4)no2)N3C)cc1
InChIKey: SSEYJTZXHQMBJU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine radioligand.
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): CC(C)CCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: LBIXRLBLQPMXJP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 234.38, ALogP 2.61, HBA 3, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-]
InChIKey: OODWAZMWCXUTBH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of Acetylcholinesterase activity of calf forebrain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.41, ALogP 3.14, HBA 3, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): O=C(Cn1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1-n1cnnn1
InChIKey: NXHSVNNVHFYXIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency of compound against human Coagulation factor Xa
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.44, ALogP 0.37, HBA 10, HBD 2, PSA 146.56, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: NIDUTTNSDGHCTD-SWLSCSKDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for Src protein tyrosine kinase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 558.31, ALogP 3.95, HBA 7, HBD 4, PSA 172.08, QED 0.25
Compound (SMILES): O=C(O)C[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: NTAJXEZFRGYCDN-KDOFPFPSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Affinity for Src protein tyrosine kinase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 574.31, ALogP 2.92, HBA 8, HBD 5, PSA 192.31, QED 0.2
Compound (SMILES): COc1cc(/C=C/COC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc(OC)c1OC
InChIKey: MSRYVIMFULZUGC-OUKQBFOZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.64, ALogP 5.63, HBA 8, HBD 1, PSA 109.23, QED 0.22