lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC/C=C/COc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: YHQPSGDHTOZVQM-JXMROGBWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 575.69, ALogP 6.18, HBA 9, HBD 1, PSA 125.42, QED 0.21
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: NNIJRQRELAVKTJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 371.51, ALogP 3.93, HBA 5, HBD 3, PSA 70.17, QED 0.59
Compound (SMILES): Cc1c[nH]c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)n1
InChIKey: QCOHQEFWHYJLRH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.41, ALogP 2.51, HBA 4, HBD 3, PSA 70.17, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: JTLQUCGDQKGJMM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 310.35, ALogP 4.5, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(-c2ncc[nH]2)cc1
InChIKey: HBYIEJQLZYCNSI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.38, ALogP 2.2, HBA 4, HBD 3, PSA 70.17, QED 0.76
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: JTNMQFVZMZRTQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 577.69, ALogP 3.37, HBA 10, HBD 2, PSA 158.7, QED 0.27
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CCc1ccc2c(n1)Oc1ccc(C(C)C(=O)O)cc1C2
InChIKey: OZUDCDGAEOULAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against COX-1 from ram seminal vesicles
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 283.33, ALogP 3.53, HBA 3, HBD 1, PSA 59.42, QED 0.8
Compound (SMILES): Cc1ccnc2c1Cc1cc(C(C)C(=O)O)ccc1O2
InChIKey: SMLYDJVILPCSBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against COX-1 from ram seminal vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 3.27, HBA 3, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CC(O)CN)CC2)CC1
InChIKey: PNAYGRSQMBUGLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 454.02, ALogP 1.16, HBA 7, HBD 4, PSA 117.08, QED 0.44
Compound (SMILES): COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1
InChIKey: PQAIFVHATFSBMU-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.31, ALogP 3.7, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Nc1nc2c(cnn2CCCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIKey: UQLDZUUBQJKYKO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.32, ALogP 1.22, HBA 6, HBD 4, PSA 147.12, QED 0.4
Compound (SMILES): CCCCNC(=O)OCC#CCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: IBNKZYKCCCSKLB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 640.72, ALogP 3.53, HBA 12, HBD 2, PSA 163.33, QED 0.21
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: MIOQPXBHUMVZRF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 690.74, ALogP 3.85, HBA 14, HBD 2, PSA 189.11, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: ITRTVLHSTSAZIL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 689.75, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: XSAFCBSWMREXMT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 688.76, ALogP 5.06, HBA 12, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1cc(C(=O)O)ccc1Cl
InChIKey: AZEDGNIXYIDJOW-MDWZMJQESA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.83, ALogP 5.36, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): COc1ccc(-c2nn[nH]n2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: LLZMGAJXRWEJTD-NTEUORMPSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 397.44, ALogP 4.19, HBA 5, HBD 2, PSA 92.79, QED 0.48
Compound (SMILES): CCc1cc([S+]([O-])Cc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: MHSAWMMHJUDIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.27, ALogP 4.41, HBA 5, HBD 1, PSA 82.21, QED 0.67
Compound (SMILES): CN(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUUKJPBPIUZXMS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 500.43, ALogP 4.89, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)N2CCCCC2C(=O)O)c(Cl)c1Cl
InChIKey: LBFPLUWTLKUUCU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.47, ALogP 6.84, HBA 3, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCC(=O)O)c(Cl)c1Cl
InChIKey: OHELAVHWEMILBF-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.43, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(S)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: HCLAXTGTDDPCJP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Growth inhibition of thymidylate synthase(TS) in L1210 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 492.56, ALogP 2.91, HBA 7, HBD 4, PSA 132.72, QED 0.19
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): COc1cc(CC(C)N)c(O)cc1C
InChIKey: NIRJHEFWNFTPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Antagonistic activity against 5-hydroxytryptamine 2B receptor obtained from rat stomach fundus preparation
Measurement: Kd = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 195.26, ALogP 1.6, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HRSISEQPKZEMCR-RZLJCCINSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1014.2
Compound (SMILES): C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)N(C)C(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MRVOTHATABSGOF-RKZRIXJTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1056.24
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: IMHVAYCIQQZEOV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.41, ALogP 5.19, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSCCOc1ccccc1
InChIKey: ZJAWFUBPEDMNMB-BHQIHCQQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.55, ALogP 4.79, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCOc1ccc(CC(=O)N(C)O)cc1
InChIKey: JGCLGKCTJPLHOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 237.3, ALogP 2.26, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCC(C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1)N(O)C(N)=O
InChIKey: IZWFCWFUHBKUSC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.47, ALogP 3.76, HBA 5, HBD 2, PSA 93.61, QED 0.38
Compound (SMILES): Oc1ccc(C2(O)CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: GWFIUFJXZVTKCH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-raclopride binding at Dopamine receptor D2 in rat brain membranes.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 325.45, ALogP 3.7, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CC(C)N(CC#CCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O)C(C)C
InChIKey: KLGANUHFFONXJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.54, ALogP 3.85, HBA 3, HBD 0, PSA 40.62, QED 0.54
Compound (SMILES): CC(=O)OCC1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: SSYJHBOBILTUDS-VXLLPVPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: JUTLXRHNDAVIBM-UGUVSMLOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.68, ALogP 1.93, HBA 6, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC(c2ccccc2)C1=O
InChIKey: JRMWVTUADFJHPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic M1 receptor of rat cortex homogenates.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 298.39, ALogP 1.87, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIKey: UMWAFTCCAGNLMN-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 540.58, ALogP 2.65, HBA 10, HBD 4, PSA 143.65, QED 0.23
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(Br)cn2)c(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PBIBDSDWIMZYDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 566.44, ALogP 4.25, HBA 6, HBD 4, PSA 157.27, QED 0.26
Compound (SMILES): Nc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: ZCSWLBURSBZESH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 521.99, ALogP 4.14, HBA 6, HBD 4, PSA 157.27, QED 0.28
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c(C(=O)Nc3ccc(Br)cn3)c2)CC1
InChIKey: WIWDJWUWHPRFSL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 649.57, ALogP 4.41, HBA 7, HBD 3, PSA 137.73, QED 0.27
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha overexpressed in african green monkey COS7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): N=C(N)N1CCC[C@@H](NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)C1O
InChIKey: YKKCDCXIZOOYFS-KYJJNMIMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 490.56, ALogP -0.55, HBA 7, HBD 6, PSA 181.31, QED 0.22
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCC(=O)O)c(Cl)c1Cl
InChIKey: UAGCAOFGPDUCEN-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.4, ALogP 5.96, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): O=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
InChIKey: QTZPRMCKSZATQD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung membranes using [3H]LTD4 as the radioligand.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.62, ALogP 6.54, HBA 3, HBD 2, PSA 74.6, QED 0.29
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)OCc4ccccc4)c23)cc1
InChIKey: CXQFJDRCEWRFQR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 571.64, ALogP 5.86, HBA 8, HBD 0, PSA 99.32, QED 0.18
Compound (SMILES): CC(=O)c1ccc(OCCCCc2c[nH]cn2)cc1
InChIKey: PITUTBJNKVXXIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Inhibition of [125I]iodoproxyfan from rat histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 258.32, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): CCc1cc(CCc2nc3c(Cl)cccc3o2)c(O)nc1C
InChIKey: OTEQAQOANIBUPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 316.79, ALogP 4.24, HBA 4, HBD 1, PSA 59.15, QED 0.78
Compound (SMILES): O=C(O)CCS[C@@H](c1ccccc1CCCCCCCCc1ccccc1)[C@H](O)C(=O)O
InChIKey: PZIFPMYXXCAOCC-DQEYMECFSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor in guinea pig lung membranes using [3H]LTD4 as the radioligand.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.62, ALogP 5.51, HBA 4, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: WKESGRBZSRGRRG-OKILXGFUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.45, ALogP 3.41, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2CCN(CCN)CC2)CC1
InChIKey: DCUVLBUVWCWEND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibitory activity against 5-hydroxytryptamine 4 receptor of guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 423.99, ALogP 1.8, HBA 6, HBD 3, PSA 96.85, QED 0.58
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)CCC2
InChIKey: VEQQYRMROCWKNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: KLVHREMVWLHDIP-MQWPULPWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 682.83, ALogP -3.48, HBA 9, HBD 10, PSA 328.83, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: MUUUGJBYOYXOHN-ULDBFQRKSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibition of specific binding of [125I]-Tyr3-NT(1-13) to NT receptors in neonatal mouse whole brain (minus cerebellum)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 774.92, ALogP -2.55, HBA 10, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: ITNUIFJLBYTNFE-OKILXGFUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.46, ALogP 4.29, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(S)cc1
InChIKey: KQDGGWAGKKICKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.34, ALogP 1.16, HBA 6, HBD 3, PSA 80, QED 0.65
Compound (SMILES): CSc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: GYXWUBHCYWWAOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.37, ALogP 1.59, HBA 6, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: YPUZIEPVYQWQTH-HCFKQQSISA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 702.81, ALogP 0.45, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): COc1ccc(S(=O)(=O)C[C@H](C)CS)cc1
InChIKey: QGVCPEQAAKTMNX-SECBINFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 260.38, ALogP 2.03, HBA 4, HBD 1, PSA 43.37, QED 0.82
Compound (SMILES): COc1c(Br)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1Br
InChIKey: LCMYTAQFJIXBCQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 738.35, ALogP 7.22, HBA 4, HBD 1, PSA 75.87, QED 0.27
Compound (SMILES): COc1c(C)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1C
InChIKey: CDLIUHVXEYVLGX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 608.61, ALogP 6.31, HBA 4, HBD 1, PSA 75.87, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: QWEVSVIZUBGYOE-HXUWFJFHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 5.37, HBA 3, HBD 3, PSA 82.8, QED 0.42
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: UICOPAANNFMFRH-MRXNPFEDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.38, ALogP 3.8, HBA 2, HBD 3, PSA 70.49, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](/C=C/C=C/c1ccccc1)Cc1ccccc1
InChIKey: BDNBMBRGRKZVRF-FIGZRRGQSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 549.67, ALogP 0.8, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](/C=C/[C@@H](C)COCc1ccccc1)Cc1ccccc1
InChIKey: VZSFRNYJUWLOQX-MWDYPXMASA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 595.74, ALogP 0.94, HBA 7, HBD 6, PSA 185.87, QED 0.14
Compound (SMILES): CC(C)[C@@H](/C=C/[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO
InChIKey: KKZLICATONSMGF-XPOYALIZSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 609.72, ALogP 0.47, HBA 8, HBD 6, PSA 202.94, QED 0.11
Compound (SMILES): CC(C)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: HEQADHSCTSZFRB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.44, ALogP 4.4, HBA 5, HBD 0, PSA 64.85, QED 0.65
Compound (SMILES): CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVZQBAZMFIUZBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 486.4, ALogP 4.54, HBA 5, HBD 3, PSA 86.36, QED 0.41
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FFHMMFXCDAAKNP-WZBMUOIOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1028.23
Compound (SMILES): CCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)o2)c2ccccc21
InChIKey: XQWPIIVSZRMFHI-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 551.69, ALogP 5.1, HBA 6, HBD 4, PSA 138.49, QED 0.26
Compound (SMILES): CCn1cc(C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)c2nc(C(=O)O)c(C)[nH]2)c2ccccc21
InChIKey: QBIDYURNSVUVBH-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 550.7, ALogP 4.84, HBA 5, HBD 5, PSA 141.14, QED 0.23
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: MAKSAWWTYOIXFZ-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 537.66, ALogP 4.62, HBA 6, HBD 4, PSA 138.49, QED 0.3
Compound (SMILES): CN(CC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: MBEFURHAFPYULD-OXAAXGNVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1043.2
Compound (SMILES): C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(C)=O)C(C)C)C(=O)O
InChIKey: OKRCKCKNGSCXBC-RWPFVUSJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 584.67, ALogP 3.56, HBA 6, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): CN1CCCN(CC(=O)N2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccsc32)CC1
InChIKey: JBWTUVNRRIWIJQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.78, ALogP 5.69, HBA 6, HBD 1, PSA 76.2, QED 0.31
Compound (SMILES): CC(=O)CCCCCNCCCN
InChIKey: IINWDBQBGSUBQT-UHFFFAOYSA-N
Target: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6QHF9
Assay: Ability to inhibit the deacetylation of [acetyl-3H]-N8-Acetylspermidine deacetylase in rat liver.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 186.3, ALogP 1.07, HBA 3, HBD 2, PSA 55.12, QED 0.53
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 555.46, ALogP 5.67, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIKey: NVCMJDTXNXADGH-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.65, ALogP 5.05, HBA 7, HBD 3, PSA 135.69, QED 0.33
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N(C)C2CCCCC2)nc1C(=O)O
InChIKey: CYNRTRAOTKDFNE-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 551.69, ALogP 4.96, HBA 6, HBD 3, PSA 129.7, QED 0.33
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C)C)nc1C(=O)O
InChIKey: VWBNQTBYAHOFDQ-HYBUGGRVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 535.69, ALogP 4.81, HBA 5, HBD 4, PSA 129.11, QED 0.28
Compound (SMILES): CN1CCC(=C2c3cc(Br)ccc3C=Cn3cccc32)CC1
InChIKey: PSJCYCLXEVGEAI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.28, ALogP 4.72, HBA 2, HBD 0, PSA 8.17, QED 0.57
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(F)cc1F
InChIKey: MTBMFGLKEXFYMH-HSZRJFAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 441.49, ALogP 5.74, HBA 2, HBD 4, PSA 80.35, QED 0.2
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSC/C=C/c1ccccc1
InChIKey: UWMRKQMJOVJZEC-ILBFIGAWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro evaluation for arachidonic acid induced platelet aggregation of human platelet-rich plasma
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 386.56, ALogP 5.43, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCCOc1ccc(C(C(=O)N(C)O)C(C)C)cc1
InChIKey: IVJIEZOAIZCFBG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 279.38, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CCN(CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C)[nH]1
InChIKey: ZNUAJMJDLWCJRT-RTWAWAEBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.61, ALogP 3.76, HBA 4, HBD 5, PSA 143.21, QED 0.27
Compound (SMILES): CN1C(=O)/C(=C(/O)Nc2ccc(Cl)cc2)c2ccccc2C1=O
InChIKey: WRUXGKMVLXUASU-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 328.75, ALogP 3.29, HBA 4, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): CNC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: AGRUAOWCMFFFHK-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 302.37, ALogP 1.44, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1cccc(OC)c1COc1ccc(C[C@H](NC(=O)[C@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIKey: WKSDHKAXAVLTSX-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.56, ALogP 2.32, HBA 7, HBD 2, PSA 114.4, QED 0.52
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(F)cccc2F)cc1)C(=O)O
InChIKey: QCNUOWMMDQGCFH-VQTJNVASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Affinity for alpha4-beta1 integrin from HL60 cell lysate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.49, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1C[C@H](c2nnn[nH]2)CN1
InChIKey: HSRDJXXZFCRIMY-IUYQGCFVSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the ability to displace [3H]CGS-19,755 (10 nM) binding in rat forebrain membranes for NMDA receptor
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 183.17, ALogP -1.27, HBA 5, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](c2nnn[nH]2)CN1
InChIKey: HSRDJXXZFCRIMY-DMTCNVIQSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Tested for the ability to displace [3H]CGS-19,755 (10 nM) binding in rat forebrain membranes for NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.17, ALogP -1.27, HBA 5, HBD 3, PSA 103.79, QED 0.53
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cn3cccc32)CC1
InChIKey: PLDCWFRDWHUWHR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 276.38, ALogP 3.96, HBA 2, HBD 0, PSA 8.17, QED 0.6
Compound (SMILES): O=C([O-])CF.[Na+]
InChIKey: JGFYQVQAXANWJU-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 78.04, ALogP 0.04, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CN(C)C(=N)c1ccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)cc1
InChIKey: NJCWRUFKIIYUGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.43, ALogP 6.45, HBA 4, HBD 3, PSA 98.18, QED 0.2
Compound (SMILES): CN1CCCN(c2cccc(-c3ccc(C(=O)Nc4ccc(Cl)cc4C(=O)Nc4ccc(Cl)cn4)cc3)c2)CC1
InChIKey: DDBPATJFLOVVBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.51, ALogP 6.7, HBA 5, HBD 2, PSA 77.57, QED 0.27
Compound (SMILES): N#Cc1ccccc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1
InChIKey: BWKUWMDQNFOXQJ-SXGWCWSVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.3, ALogP 2.69, HBA 5, HBD 2, PSA 107.62, QED 0.48
Compound (SMILES): N#Cc1cccc(COc2cccc(/C(O)=C/C(=O)C(=O)O)c2)c1
InChIKey: LFAOSJHFPHXPKJ-SXGWCWSVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.3, ALogP 2.69, HBA 5, HBD 2, PSA 107.62, QED 0.48
Compound (SMILES): COc1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: FPROEWGCWWRFDP-XMMPIXPASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.53, ALogP 5.47, HBA 3, HBD 4, PSA 89.58, QED 0.2
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN(C)C)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: CVKFRIRQLUWSEG-HMTLIYDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.56, ALogP 2.3, HBA 7, HBD 3, PSA 137.81, QED 0.36
Compound (SMILES): CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OCCC
InChIKey: ICLMGHKDENGQSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 751.15, ALogP 9.99, HBA 6, HBD 0, PSA 65.56, QED 0.07
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C
InChIKey: XFHXQJANHQMYQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 663.05, ALogP 9.03, HBA 4, HBD 0, PSA 47.1, QED 0.09
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: VYQPSHHDKCMIJM-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 532.6, ALogP 2.83, HBA 7, HBD 3, PSA 137.81, QED 0.35
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: XICFXUPHXZNGBI-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 546.62, ALogP 3.22, HBA 7, HBD 3, PSA 137.81, QED 0.34
Compound (SMILES): COc1ccc(CC(C)NCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: HYHBOCVMHLENOI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.63, ALogP 4.78, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UPQGVXBBBKNPNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: DKIMDRWUHPPJGD-LBAQZLPGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 436.51, ALogP 2.54, HBA 5, HBD 1, PSA 92.78, QED 0.61
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1Cl
InChIKey: FBGYNJKXMKWETB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl2 (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki > 1000000 nM (pChEMBL 3)
Descriptors: MW 200.62, ALogP 2.11, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1
InChIKey: DFTQGNGCIQFFKU-VMPREFPWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 631.73, ALogP 3.54, HBA 6, HBD 5, PSA 171.13, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: UHRQYULIFWVZLW-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.5, ALogP 1.85, HBA 4, HBD 2, PSA 109.57, QED 0.64
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: NDMBLCSBXANGDL-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 438.48, ALogP 2.16, HBA 5, HBD 3, PSA 124.01, QED 0.55
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3ccccc23)cc1
InChIKey: FPRJEURLENJJFD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.5, ALogP 4.5, HBA 6, HBD 0, PSA 73.02, QED 0.39
Compound (SMILES): CCc1cc(CCc2nc3cc(F)ccc3o2)c(O)nc1C
InChIKey: BYDLOHQOSXPYSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 300.33, ALogP 3.72, HBA 4, HBD 1, PSA 59.15, QED 0.8
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: NEFNRKCIJRROFR-FIBWVYCGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.64, ALogP 3.79, HBA 6, HBD 5, PSA 139.2, QED 0.2