lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc(O)c1C(Sc1ccccc1)c1ccccc1
InChIKey: BYKCWTOTYWVLCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit purified recombinant HIV-1 protease.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.47, ALogP 5.89, HBA 4, HBD 1, PSA 50.44, QED 0.43
Compound (SMILES): CCn1c(=O)n(CC)c2cc(-c3c(-c4cccc(C)c4)nc(C4CCNCC4)n3C)ccc21
InChIKey: BNTRJMIKPGFIQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen activated protein (MAP) kinase p38 alpha.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.6, ALogP 4.69, HBA 6, HBD 1, PSA 56.78, QED 0.49
Compound (SMILES): O=C(O)C(CS)CCc1ccccc1
InChIKey: LYTUOCYCEPKWTP-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 210.3, ALogP 2.25, HBA 2, HBD 2, PSA 37.3, QED 0.73
Compound (SMILES): CC(C)N[C@H](CS)C(=O)O
InChIKey: AIFYCUKWFYJXJO-RXMQYKEDSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 163.24, ALogP 0.37, HBA 3, HBD 3, PSA 49.33, QED 0.52
Compound (SMILES): CC(C)N[C@@H](CS)C(=O)O
InChIKey: AIFYCUKWFYJXJO-YFKPBYRVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A (CPA) using hippuryl-L-phenylalanine (Hipp-L-Phe) as a substrate.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 163.24, ALogP 0.37, HBA 3, HBD 3, PSA 49.33, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(C)ccc32)CCCCC1
InChIKey: JJOFUDMITTWTMS-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 718.81, ALogP 1.64, HBA 8, HBD 7, PSA 239.02, QED 0.08
Compound (SMILES): Cc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(CP(=O)(O)O)cc3)NC(=O)C(=O)O)CCCCC2)c1
InChIKey: FBOQMARWAPUCET-SVBPBHIXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 740.75, ALogP 1.13, HBA 8, HBD 8, PSA 259.25, QED 0.06
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(O)c(C(=O)O)c2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: FRQDXWPIDLBMJU-SVBPBHIXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 703.75, ALogP 1.28, HBA 8, HBD 8, PSA 254.32, QED 0.08
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)n1
InChIKey: GWMNXAFONQZWTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 500.54, ALogP 3.31, HBA 8, HBD 2, PSA 135.42, QED 0.35
Compound (SMILES): CC(=N)NCC(F)CCC(N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition concentration against Inducible nitric oxide synthase (iNOS) at 10 uM concentration
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): CC(=N)NC[C@H](F)CC[C@H](N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-RQJHMYQMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition concentration against Endothelial nitric oxide synthase (eNOS) at 10 uM concentration
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): N#Cc1ccc(OCc2ccncc2)cc1OC(C(=O)O)c1ccccc1Cl
InChIKey: HBSPXMJDQGSZMV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to antagonise the binding of [125I]ET1 to the rat aortic A10 cell membrane endothelin A receptor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.81, ALogP 4.39, HBA 5, HBD 1, PSA 92.44, QED 0.64
Compound (SMILES): COC(=O)CNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
InChIKey: CWMNSDSPSDLONL-UHFFFAOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Tested for time independent inhibition constant against porcine pepsin
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.64, ALogP 0.25, HBA 7, HBD 5, PSA 162.93, QED 0.2
Compound (SMILES): C=Cc1ccc([C@H]2CC3CCC(N3)[C@H]2C(=O)CC)cc1
InChIKey: VFCJGOUGTYVWPT-CSKOPFHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards serotonin transporter (SERT) by using [3H]paroxetine as radioligand
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 269.39, ALogP 3.53, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CC(S)C(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: WMSNQEDFXILECN-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Neutral endopeptidase enzyme (NEP) activity using 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCc1ccc(Cc2c[nH]cn2)cc1
InChIKey: YABXQAMWKNVGPZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.8, ALogP 4.4, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KPNHRZBBKFZVMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.85, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: XFUHCOKIJXRKTI-RSUHWMQASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.01349 nM (pChEMBL 10.869999885559082)
Descriptors: MW 1445.09
Compound (SMILES): Cc1nc2cnccc2n1CC1CCN(C(=O)c2cn(C(=O)N(C)C)c3cc(-c4ccc(F)cc4)ccc23)CC1
InChIKey: NHBSJCZTAVJVLG-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 538.63, ALogP 5.58, HBA 6, HBD 0, PSA 76.26, QED 0.3
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CNc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LVILSLBAZNNJIT-VCDOQTMRSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 393.52, ALogP 3.02, HBA 5, HBD 5, PSA 110.02, QED 0.33
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CHDOVUGJRCWTAC-HOPUUNBDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.58, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: LMMYRVSIBONOSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.4, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): CCc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIKey: WQVWSMYEWXVIGC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 288.35, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.87
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-XRHLQHRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(C(C)(C)C)[nH]c2n(CCC)c1=O
InChIKey: XSHWZNJDUMYUQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 292.38, ALogP 2, HBA 5, HBD 1, PSA 72.68, QED 0.94
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCO
InChIKey: TTYRLZTWJZCYCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 320.35, ALogP 0.62, HBA 8, HBD 3, PSA 125.74, QED 0.68
Compound (SMILES): CCOC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: XRYBFLWUJSWSOS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 539.55, ALogP 7.27, HBA 3, HBD 0, PSA 32.78, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnnc2ccccc12
InChIKey: MQDFPPQSDUGQOU-KCHLEUMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 626.71, ALogP 2.3, HBA 8, HBD 5, PSA 185.63, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cnc2ccccc2n1
InChIKey: WHQLLDSDQMOGSP-NSVAZKTRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease using scintillation proximity assay (SPA assay)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 626.71, ALogP 2.3, HBA 8, HBD 5, PSA 185.63, QED 0.15
Compound (SMILES): Nc1ccc(C23CC2C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: PTQZOMXXMYPUIV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.34, ALogP 2.1, HBA 3, HBD 1, PSA 63.4, QED 0.7
Compound (SMILES): CC(C)(Oc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1)C(=O)O
InChIKey: HYOOWDZAVFLZET-MHZLTWQESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 598.66, ALogP 5.95, HBA 7, HBD 4, PSA 159.68, QED 0.15
Compound (SMILES): O=C(O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: ISZHARSXKHHLKL-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 570.6, ALogP 5.17, HBA 7, HBD 4, PSA 159.68, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(C3N=NN=N3)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: BAEXDOPIQFESFD-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.61, ALogP 6.54, HBA 9, HBD 3, PSA 162.59, QED 0.19
Compound (SMILES): COc1cccc(SC(=O)NC(CCC(=O)O)C(=O)O)c1
InChIKey: DXAKNTAIFSEKGS-UHFFFAOYSA-N
Target: Carboxypeptidase G2 (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I056
Assay: Inhibitory activity against bacterial carboxypeptidase G2 by Dixon plot assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 313.33, ALogP 1.81, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCn1cnc2c(Nc3ccc(F)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: GPINDKALSCBEKJ-CTYIDZIISA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.45, ALogP 3.41, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CC(C)N1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: MCIAPBDASYVGDE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.29, ALogP 1.3, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: QEXYHZHSFJBUPP-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.54, ALogP 4.29, HBA 8, HBD 0, PSA 99.32, QED 0.27
Compound (SMILES): CCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: BRCFAGPWPWYSAX-QOCRQHEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 638.85, ALogP 5.43, HBA 7, HBD 1, PSA 95.74, QED 0.32
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(C(=O)OC(C)C)c23)cc1
InChIKey: QAJKNEODIARJGW-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 523.59, ALogP 5.07, HBA 8, HBD 0, PSA 99.32, QED 0.23
Compound (SMILES): COc1cc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc(OC)c1OC
InChIKey: HETTWAYXYADCHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.5, ALogP 2.85, HBA 10, HBD 2, PSA 133.2, QED 0.47
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1CCOCC1
InChIKey: NKLUHWRAYBJOQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 0.96, HBA 9, HBD 2, PSA 117.98, QED 0.68
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN1C(=O)c2ccccc2C1=O
InChIKey: VBSFBMUYCPFQQS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.47, ALogP 1.92, HBA 9, HBD 2, PSA 142.89, QED 0.49
Compound (SMILES): C#Cc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: ZOPHVNHHVRBUAY-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.53, ALogP 4.48, HBA 6, HBD 0, PSA 73.02, QED 0.29
Compound (SMILES): CC(C)C[C@@H](N[P@](C)(=O)c1ccccc1)C(=O)NO
InChIKey: VERLVIKCRNRVAE-CWTRNNRKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.3, ALogP 1.73, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)CCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIKey: DDMRMDXTWFXXQC-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 475.55, ALogP 4.45, HBA 8, HBD 0, PSA 99.32, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCC2=CCCc3c(OC)cccc32)CC1
InChIKey: FDLXYGCUGATCMA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 406.57, ALogP 5.03, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): Cc1ccc(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: IEKGKMVSJIMMRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of I-ET-1 binding to human Endothelin A receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.34, ALogP 4.5, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CCCSCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: DQVXWTOGGHLRKE-BWECXMPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in guinea pig
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 529.75, ALogP 5.7, HBA 5, HBD 3, PSA 60.52, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YAXGFQAEJUDQCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.42, ALogP 2.74, HBA 9, HBD 2, PSA 148.65, QED 0.42
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC(C(F)(F)F)=C4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: LSPYBPBRMHHSMT-CKBGLNIBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase was determined in human prostatic tissue expressed as apparent inhibition constant; Range is 700-900
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.63, ALogP 6.76, HBA 2, HBD 1, PSA 57.61, QED 0.47
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC(F)=C4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: WQOPICUBAMXBEL-CKBGLNIBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 445.62, ALogP 6.13, HBA 2, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: AMWQWEAPDPIRRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.23
Compound (SMILES): CCCCNC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1
InChIKey: JOZUUTKHWHAECC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 484.15, ALogP 3.94, HBA 6, HBD 3, PSA 104.44, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1
InChIKey: SJTOZAWOROCTBQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 427.06, ALogP 2.98, HBA 6, HBD 2, PSA 92.41, QED 0.66
Compound (SMILES): O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: HWPJOGXDDWSUFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.23, ALogP 2.32, HBA 10, HBD 2, PSA 213.02, QED 0.55
Compound (SMILES): O=C1OC2C(O)COC2(O)C1(O)Cc1cc(O)c(O)c(Br)c1Br
InChIKey: KYQGDJSJCJZIAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 64700 nM (pChEMBL 4.190000057220459)
Descriptors: MW 456.04, ALogP -0.1, HBA 8, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccn2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: TZNUGSCRBFBAFR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 467.46, ALogP 3.1, HBA 6, HBD 2, PSA 100.99, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: ONHXPWXXSUUCDR-IQZQIIRESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.03311 nM (pChEMBL 10.479999542236328)
Descriptors: MW 1441.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: SBNPWPIBESPSIF-JIFAMXAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 1431.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: YXLTVNRPONCQHO-XTIWOGFNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: The negative logarithm of the concentration of antagonist that inhibits 50% of the binding of 125 I-labeled leuprolide to the rat pituitary LHRH receptor
Measurement: Ki = 0.02344 nM (pChEMBL 10.630000114440918)
Descriptors: MW 1455.58
Compound (SMILES): Oc1nnc(-c2ccccc2)c2ncc(Br)n12
InChIKey: RZCYDLFUAAXBKO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.11, ALogP 2.26, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CO)c1
InChIKey: YHRRFPHKXXYHDL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CO
InChIKey: CZOUTEDNZRYTGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): CCCCCCN([C@H](C)C(=O)NO)[P@](C)(=O)c1ccccc1
InChIKey: FWLOHVJOTFKEGS-JLCFBVMHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.38, ALogP 3, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCO
InChIKey: PFRXWKQQCRIVDP-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 561.62, ALogP 4.03, HBA 10, HBD 2, PSA 145.65, QED 0.27
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccc2ccccc2c1O
InChIKey: ZHBKLXJMTQXZNE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.45, ALogP 4.99, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(SCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: AMNJEUCLKUVQHU-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 = 5.94 nM (pChEMBL 8.229999542236328)
Descriptors: MW 412.6, ALogP 4.64, HBA 5, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: JCGNZDZYBQRIOH-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 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 504.53, ALogP 3.25, HBA 10, HBD 1, PSA 138.31, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1F
InChIKey: HBHXAVXLZKWCKM-GTRCSXEUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 622.8, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: VWVXJUWUORALDD-KJCODNFBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: OKYMMNZLKVUQRW-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 = 8.83 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(O)c3c(n2)c(C)nn3C)cc1OC
InChIKey: CGOCMVVLJPYLMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 300.32, ALogP 2.06, HBA 7, HBD 1, PSA 82.29, QED 0.8
Compound (SMILES): CCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FLQPZWGQFMSPBG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.29, ALogP 1.31, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CC(C)CN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FYMBKKQKNUQWNK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.32, ALogP 1.55, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)C1
InChIKey: RDDGVDXVIDYSSC-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 589.68, ALogP 5.39, HBA 5, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: VAFYRBBLYXKEBH-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 436.51, ALogP 2.76, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: OUQKLMZCFCDWTP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.56, ALogP 5.96, HBA 5, HBD 3, PSA 96.08, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ILLSOONBCBUBOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 226.08, ALogP 1.64, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: MRZPJCAABGPJED-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 681.73, ALogP 5.68, HBA 12, HBD 2, PSA 176.64, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: DTDRDEIFMKNNTL-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 680.74, ALogP 6.29, HBA 11, HBD 2, PSA 163.75, QED 0.14
Compound (SMILES): CCCCNC(=O)OCC#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UUIMPPMXRVSIPX-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 660.75, ALogP 5.57, HBA 11, HBD 2, PSA 163.75, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1
InChIKey: XPTVYPFZEILZBR-WQJHFXEDSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 674.76, ALogP -0.63, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIKey: BEZXHPWSRAUJBW-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 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 397.48, ALogP 2.67, HBA 6, HBD 3, PSA 88.63, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-RXYYUPRCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C alpha
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(OC3CC3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: BQQDYTWNFPNXMT-IDLKRKCPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 616.82, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: DYYAUPMKHPMGJX-SCBPGGBZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 616.82, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OC5CC5)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: DYYAUPMKHPMGJX-SQSKQFLFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 616.82, ALogP 6.57, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CCn1nc(Cc2ccc(F)cc2F)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: HLXHQRLDYFRWRZ-OBAPADDSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 622.78, ALogP 6.84, HBA 5, HBD 1, PSA 61.6, QED 0.27
Compound (SMILES): CCc1cc(CCc2ccc3ccccc3n2)c(O)nc1C
InChIKey: AXDMPGHDHQGFJU-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 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 292.38, ALogP 3.99, HBA 3, HBD 1, PSA 46.01, QED 0.79
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: ZHQUMMFTPJTJLC-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 539.59, ALogP 4.81, HBA 6, HBD 4, PSA 156.24, QED 0.22
Compound (SMILES): O=C(O)c1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: NGIPHNNIDBNJIQ-VWLOTQADSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.58, ALogP 5.41, HBA 6, HBD 4, PSA 150.45, QED 0.21
Compound (SMILES): CCn1nc(Cc2cccc(C#N)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: RDTANKKXEPUITL-HQRWHSCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.34
Compound (SMILES): OC(CNCCc1ccccc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: BUVBCGDYVPTGMH-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 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 419.55, ALogP 4.38, HBA 5, HBD 3, PSA 70.17, QED 0.33
Compound (SMILES): CCn1cnc2c(Nc3cccc(F)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: WKESGRBZSRGRRG-HDJSIYSDSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.45, ALogP 3.41, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: PKQIJKCKDMECHH-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 = 5115 nM (pChEMBL 5.289999961853027)
Descriptors: MW 779.89, ALogP 5.96, HBA 13, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: OMZLWUCIRCWAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.57, ALogP 6.54, HBA 6, HBD 1, PSA 91.02, QED 0.21
Compound (SMILES): CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQYWUYPYYFALAI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(C)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: USYXNFCQBGQYRW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 374.38, ALogP 2.78, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CN(C)CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MUDKXWPCSGTKHJ-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 541.54, ALogP 5.78, HBA 3, HBD 2, PSA 65.2, QED 0.3
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(-c4ccco4)c23)cc1
InChIKey: GBUXOPJXERFHFW-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.56, ALogP 5.76, HBA 7, HBD 0, PSA 86.16, QED 0.28
Compound (SMILES): CCOP(=O)(/C=C/c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IAZFWEJODMHVIO-OUKQBFOZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.39, ALogP 3.82, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): O=C1NC(=S)SC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: KKIYYPBEMYBDNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 366.45, ALogP 1.47, HBA 7, HBD 2, PSA 101.05, QED 0.79
Compound (SMILES): CC(C)C[C@@H](N[P@@](C)(=O)c1ccccc1)C(=O)NO
InChIKey: VERLVIKCRNRVAE-BLVKFPJESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.3, ALogP 1.73, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): CCP(=O)(c1ccccc1)N(Cc1ccccc1)[C@H](C)C(=O)NO
InChIKey: FTSDPRIBDLXKCA-GZAIGYLVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease 1
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.37, ALogP 3.01, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN
InChIKey: KJROBYOAHLBHAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 2.15, HBA 8, HBD 3, PSA 131.53, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C2\CCCc3c(OC)cccc32)CC1
InChIKey: KUQPEURUYNWBAE-AWQFTUOYSA-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 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(-c4ccc(F)cc4)c23)cc1
InChIKey: JXZMUWVNNIXXDK-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 531.59, ALogP 6.31, HBA 6, HBD 0, PSA 73.02, QED 0.24
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1CCCCC1
InChIKey: ROOWHSFOTDLUHP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.51, ALogP 2.5, HBA 8, HBD 2, PSA 108.75, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-HHTDUIENSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro competitive binding versus [N-methyl-3H]WIN-35428 in murine kidney cells transfected with cDNA for human dopamine transporter (DAT)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: GBJIVPGNFQWBRC-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 743.84, ALogP 4.89, HBA 14, HBD 2, PSA 186.39, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: NIUISTMMHSJGFT-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 = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 662.75, ALogP 4.51, HBA 11, HBD 2, PSA 171.59, QED 0.17