lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(cc(C(=O)NCc3ccncc3)n2Cc2cccc(C(=N)N)c2)c1OC
InChIKey: WWYLACVHHNNDEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 443.51, ALogP 3.32, HBA 6, HBD 3, PSA 115.25, QED 0.29
Compound (SMILES): O=C(O)[C@@H](Oc1ccccc1)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: KTLNHNBNFFGGQC-DGPALRBDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 547.44, ALogP 5.91, HBA 4, HBD 2, PSA 78.87, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cccc(-c4ccccc4)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: DEYKKRWFIMYKJM-BLPFIKBVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 614.7, ALogP 5.68, HBA 7, HBD 2, PSA 113.88, QED 0.22
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIKey: JRSWIJZNNYKJTH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 736.24, ALogP 7.05, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cc(C)cs1
InChIKey: OZENWBAOZLNJJD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.48, ALogP 4.85, HBA 5, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): COc1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1OC
InChIKey: UIZPEXQHMIZQPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.52, ALogP 4.84, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3cc(O)ccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: WQMLURUPDYUIKJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.51, ALogP 2.89, HBA 5, HBD 6, PSA 154, QED 0.19
Compound (SMILES): O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3[C@@H]2O1
InChIKey: ACTVOFFLDWZANE-VDGAXYAQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)cc1O
InChIKey: BMYNAWPLIIUWAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.62
Compound (SMILES): C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIKey: QXRSDHAAWVKZLJ-PVYNADRNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 507.69, ALogP 4.48, HBA 8, HBD 2, PSA 109.25, QED 0.45
Compound (SMILES): Cc1cc(Br)c(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: XKCHOMIJYLHXLI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.2, ALogP 3.29, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1
InChIKey: JSZKLTNWMABBAE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 428.49, ALogP 3.62, HBA 5, HBD 4, PSA 113.36, QED 0.27
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: WQUVREMVZUSJQZ-UFYCRDLUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.61, ALogP 1.72, HBA 6, HBD 6, PSA 192.71, QED 0.23
Compound (SMILES): CCC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: POQXUDBUMCSVHF-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 201.27, ALogP 1.88, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: IOTNAIBDHBSLIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 752.7, ALogP 7.57, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: FODVLWUSSFCSRG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: OBEVPGRULCCSQA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition against neuronal Nitric Oxide Synthase(nNOS)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): C[C@H](NC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(=N)S)c1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HOHVGMIEZVEBID-FTBISJDPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 519.67, ALogP 7.01, HBA 4, HBD 3, PSA 67.11, QED 0.11
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)cc3c(O)cccc32)c1
InChIKey: FNSOMJZQVMFVKY-DMHOEKEMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 456.59, ALogP 4.63, HBA 4, HBD 4, PSA 104.13, QED 0.32
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(Cl)cc(Cl)c3)c(Br)c3ccccc32)c1
InChIKey: FLKLQUOKVQOQHI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 530.25, ALogP 5.97, HBA 3, HBD 3, PSA 83.9, QED 0.21
Compound (SMILES): N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: OXMFRRNLCDTMRQ-UKRMFAJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.214 nM (pChEMBL 9.670000076293945)
Descriptors: MW 470.57, ALogP 3.05, HBA 5, HBD 5, PSA 118.59, QED 0.3
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: ACTVOFFLDWZANE-PWIZWCRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 293.41, ALogP 3.77, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): N=C(N)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: ISHJXLVOCGMUTE-GZCZAXCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor kappa 1
Measurement: Ki = 0.529 nM (pChEMBL 9.279999732971191)
Descriptors: MW 456.55, ALogP 2.86, HBA 5, HBD 5, PSA 118.59, QED 0.31
Compound (SMILES): COc1ccc2c(c1)C(NCCN1CCN(c3ccc(Cl)cc3)CC1)CCC2
InChIKey: MFLTUPXICJHQFA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 399.97, ALogP 4.14, HBA 4, HBD 1, PSA 27.74, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AECUHGGFVKDBMH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 387.91, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): O=C1NCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: SUHGCSTVQXPTOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.97, ALogP 3.7, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccc4ccccc4c3O)nc2c1
InChIKey: JGJHMYSBPBDONZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 302.34, ALogP 3.37, HBA 3, HBD 4, PSA 98.78, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1
InChIKey: LFDYEYXYUFHLIG-RTWAWAEBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.55, ALogP 2, HBA 5, HBD 3, PSA 116.42, QED 0.56
Compound (SMILES): N#Cc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3=O)cc1
InChIKey: XTSRSIPANVDHSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.44, ALogP 3.65, HBA 5, HBD 1, PSA 71.35, QED 0.67
Compound (SMILES): CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1
InChIKey: OQFZHVJVOXDNJP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.44, ALogP 3.69, HBA 6, HBD 2, PSA 85.25, QED 0.82
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: JPRDUKLJMTUKCJ-BHYZAODMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 607.49, ALogP 5.92, HBA 6, HBD 2, PSA 97.33, QED 0.24
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C)n1
InChIKey: DPAWWRZZGUILBX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.42, ALogP 3.21, HBA 6, HBD 2, PSA 85.25, QED 0.84
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: IIDSZIJSGYZPAQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.92, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(-c4ccccc4)c3O)cc2c1
InChIKey: VGQFBYXDHFTAHX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.38, ALogP 4.4, HBA 4, HBD 4, PSA 129.03, QED 0.18
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(Br)c3O)cc2c1
InChIKey: YCMUIWWODVYRLS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.18, ALogP 3.5, HBA 4, HBD 4, PSA 129.03, QED 0.24
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: WHRQYYUJQYMCLD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.97, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc4c(c3)CCO4)cc(F)cc21
InChIKey: UXLVLTZLAFGJFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 399.46, ALogP 3.72, HBA 5, HBD 1, PSA 56.79, QED 0.65
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3OC)cc1
InChIKey: HOVRYHTZACBVKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 403.49, ALogP 4.3, HBA 5, HBD 1, PSA 48.95, QED 0.57
Compound (SMILES): COC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: PEADCOWIDLRFLC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.27, ALogP 4.38, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c(O)c1
InChIKey: WCAHISANJALHOR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.4, ALogP 3.07, HBA 4, HBD 4, PSA 102.02, QED 0.43
Compound (SMILES): O=C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OQXMVHSMHFPGKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2cccnc2)cc1
InChIKey: CUVUXNULRBGYON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccccn2)cc1
InChIKey: QIIVYFCKLOBDST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 produced by arachidonic acid-stimulated CHO cells stably expressing human Prostaglandin G/H synthase 2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.82, ALogP 3.87, HBA 4, HBD 0, PSA 59.92, QED 0.72
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cccc(C(=N)N)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: FNQKXHHOHZTUGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.54, ALogP 3.5, HBA 4, HBD 5, PSA 133.77, QED 0.22
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(C2CCCC2)cc1)C(=O)O
InChIKey: MAOAQHFVNTVMNK-QGZVFWFLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.46, ALogP 3.07, HBA 5, HBD 2, PSA 109.77, QED 0.52
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cn(Cc3cccc(C(=N)N)c3)c3ccccc23)cc1
InChIKey: UOUDOTGBYNORRQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.51, ALogP 3.19, HBA 4, HBD 5, PSA 133.77, QED 0.23
Compound (SMILES): Oc1n[nH]c(-c2ccccc2)n1
InChIKey: FFSXNTGAFSVILG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 501187.23 nM (pChEMBL 3.299999952316284)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc4c(c3)OCO4)cc(F)cc21
InChIKey: ORAMRCVMCRAGJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 401.43, ALogP 3.51, HBA 6, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): O=C1CCOc2c(OCCNCCCCc3ccc([N+](=O)[O-])cc3)cc(F)cc21
InChIKey: PBVJEFZQGVFFBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 402.42, ALogP 3.69, HBA 6, HBD 1, PSA 90.7, QED 0.37
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(Cc1ccc2c(c1)OCO2)NCC3
InChIKey: MALJSBPAAUAUNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.36, ALogP 3.33, HBA 3, HBD 2, PSA 46.28, QED 0.76
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1O
InChIKey: RVRYIACZCYIFON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 334.28, ALogP 1.38, HBA 8, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCC1CCC(C(=N)N)CC1)n2Cc1cccc(C(=N)N)c1
InChIKey: QGKWCKKJDSPQBN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 444.58, ALogP 3.75, HBA 4, HBD 5, PSA 133.77, QED 0.28
Compound (SMILES): COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC
InChIKey: UIZPEXQHMIZQPQ-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.52, ALogP 4.84, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1OC
InChIKey: YTQGNJREACYOPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COc1cccc(CC2NCCc3c2[nH]c2ccccc32)c1
InChIKey: GVVVUTQKKBTPEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5CT from 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.38, ALogP 3.61, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZJTYRNPLVNMVPQ-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.31, ALogP 2.32, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: JINJZWSZQKHCIP-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: inhibitory concentration required to inhibit neuraminidase enzyme from different strains of influenza A virus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): COC(=O)c1nc(C(C)(C)C)sc1NC(=O)Nc1ccc(C)cc1
InChIKey: MYVKPMCYUPNLEI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 4.18, HBA 5, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): O=C(OC1COc2cc(O)ccc2C1)c1ccc(O)c(O)c1O
InChIKey: DKJUMQVLXFGLAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 36290 nM (pChEMBL 4.440000057220459)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): COc1cccc(C(=O)CCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: NMIDBRJGNPMELY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 400.95, ALogP 4.91, HBA 4, HBD 0, PSA 32.78, QED 0.44
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GUKQVTISQMANER-GOSISDBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.44, ALogP 3.08, HBA 5, HBD 2, PSA 109.77, QED 0.44
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: GKBAEEZDPSHKOV-GOSISDBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 417.48, ALogP 3.46, HBA 5, HBD 2, PSA 109.77, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(C)C)nc3cc(OC)c(OC)c(OC)c23)cc1OC
InChIKey: FOUUYUREIMTXDE-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 397.47, ALogP 5.07, HBA 6, HBD 0, PSA 59.04, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: IXLRLZOYKJERRA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 284.27, ALogP 1.86, HBA 4, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Cc1ccc(C)c(OCC(C)(C)C(=O)O)c1
InChIKey: OQNVBORLRXZCSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity measured on human cytochrome P450 2C9 (CYP2C9) enzyme
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 222.28, ALogP 2.79, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1cc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)ccc1C(C)C
InChIKey: ZOMBFCAVDFUQRB-MRXNPFEDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.45, ALogP 2.84, HBA 5, HBD 2, PSA 109.77, QED 0.53
Compound (SMILES): N#Cc1ccc(NCCN2CC(=O)N3CCC[C@H]3C2=N)nc1
InChIKey: ZEXRFBHZQOMZGF-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 298.35, ALogP 0.65, HBA 5, HBD 2, PSA 96.11, QED 0.85
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: CHAWYGKIDMHIDF-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 195.27, ALogP 0.48, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](NC1CCCCC1)C1CCCCC1
InChIKey: AKYYKUMHHVQQLE-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 317.48, ALogP 3.37, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): OC[C@@H](O)[C@H](O)[C@@H](O)CO
InChIKey: HEBKCHPVOIAQTA-SCDXWVJYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 152.15, ALogP -2.95, HBA 5, HBD 5, PSA 101.15, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1
InChIKey: USFUFHFQWXDVMH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.36, ALogP 3.59, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(N)=O
InChIKey: DZCBXTWKCFKQPR-AABGKKOBSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 531.61, ALogP 1.58, HBA 6, HBD 6, PSA 192.71, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: AUCWFRJADHPBDA-UFYCRDLUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Inhibitory activity against binding of [125I](Nle11)-HG-13 to Histamine H2 receptor in vitro
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 532.59, ALogP 2.18, HBA 6, HBD 6, PSA 186.92, QED 0.24
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: RQSBRFZHUKLKNO-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 215.29, ALogP 2.12, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CC1Cc2c(OCc3cc(-c4ccccc4)ccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: WMHGNMSKGZZNQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2c(F)cccc2F)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SGZKFBCCMDSJAH-ZBCLOIOMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 649.78, ALogP 3.15, HBA 7, HBD 4, PSA 118.03, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DYJSVMWNEYFCMD-OQOOGSQVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 714.89, ALogP 2.6, HBA 9, HBD 4, PSA 165.06, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc(Br)cs2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YAVCJFGXZDADDF-ZQOZVIGDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 698.73, ALogP 3.69, HBA 8, HBD 4, PSA 118.03, QED 0.24
Compound (SMILES): CCNC(=O)Oc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1
InChIKey: UUBLAEDHGPEGDK-ICSRJNTNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 464.99, ALogP 2.96, HBA 5, HBD 3, PSA 113.76, QED 0.57
Compound (SMILES): CCCCc1cccc([C@]2([C@H](Oc3nc(C)cc(C)n3)C(=O)O)NCC(=O)N(Cc3ccc(OC)cc3)c3ccccc32)c1
InChIKey: MAJFWFWHJWCHLH-LDNVYYCDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 594.71, ALogP 5.36, HBA 7, HBD 2, PSA 113.88, QED 0.24
Compound (SMILES): O=C(O)CCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: BWXJMOYFKMBTFQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 3.42, HBA 4, HBD 3, PSA 94.83, QED 0.6
Compound (SMILES): Cc1ccccc1O[C@H](C(=O)O)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: WBESQFWQKSSZML-VEEOACQBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.47, ALogP 6.21, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccccc2)CC1
InChIKey: LEJULLXRCKWRTM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: UQOKEVFVYZVXCW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 462.57, ALogP 4.2, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): N#C[C@H]1CCCN1C(=O)CCNCCNc1ccc([N+](=O)[O-])cn1
InChIKey: GJSKHXJLTWCMKL-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 332.36, ALogP 0.9, HBA 7, HBD 2, PSA 124.19, QED 0.41
Compound (SMILES): COC(=O)CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: FIALOVSVBOBSHU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 3.12, HBA 5, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): CN[C@H](C(=O)N1CCC[C@H]1C#N)C(C)C
InChIKey: WWXXSMLZMPNUTA-UWVGGRQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 209.29, ALogP 0.74, HBA 3, HBD 1, PSA 56.13, QED 0.75
Compound (SMILES): CCCCCc1cccc2c(CC(C)N)c[nH]c12
InChIKey: VKEQGSWLJCOTCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 244.38, ALogP 3.79, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): O=C(CCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO
InChIKey: OEOCVWYCDNVQID-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.31, ALogP 1.67, HBA 5, HBD 4, PSA 106.86, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C(=O)c2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: XCJIWWFRCQOJJD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.38, ALogP 3.25, HBA 6, HBD 2, PSA 100.9, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c(NC(=O)CCCCCCCCCCCCCCCCC)c1.[Na+]
InChIKey: VQJTYWBCYLBKBP-UHFFFAOYSA-M
Target: Macrophage scavenger receptor types I and II (SINGLE PROTEIN), Mus musculus
UniProt: P30204
Assay: Inhibitory activity against [125I]acetyl-LDL binding to mouse peritoneal macrophage scavenger receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 721.15, ALogP 13.33, HBA 4, HBD 3, PSA 112.57, QED 0.05
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OCCCCOc2ccc(Cl)cc2CN1
InChIKey: OKJSQHIVLJMGND-NRFANRHFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 574.47, ALogP 3.79, HBA 8, HBD 3, PSA 123.58, QED 0.43
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)OC/C=C/COc2ccc(Cl)cc2CN1
InChIKey: DCUODGWOKBGFJV-FNEOHHHZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 572.45, ALogP 3.56, HBA 8, HBD 3, PSA 123.58, QED 0.4
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: HNJQMIWFKOAVGS-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 519.63, ALogP 1.62, HBA 5, HBD 3, PSA 124.26, QED 0.39
Compound (SMILES): Cc1cccc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)c1
InChIKey: NVONIBWWXNXALH-VEEOACQBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 561.47, ALogP 6.21, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: MYTHJYFDPXKFIJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 706.65, ALogP 6.87, HBA 8, HBD 2, PSA 132.16, QED 0.15
Compound (SMILES): CCCCC(=O)Nc1ccc(Cl)c(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: GRNGGZASPSJYFR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 734.71, ALogP 7.65, HBA 8, HBD 2, PSA 132.16, QED 0.12
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OCC)cc1F
InChIKey: AVPYNETYRCMACW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 686.21, ALogP 6.23, HBA 9, HBD 2, PSA 141.39, QED 0.17
Compound (SMILES): CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIKey: OVGREWSEMONLCV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 714.26, ALogP 7.01, HBA 9, HBD 2, PSA 141.39, QED 0.16
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCOCC1
InChIKey: POGUJMYEESQTCM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 3645 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.46, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): CN(O)C(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: GDBIGAAPRSURQX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.41, ALogP 3.29, HBA 5, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): CN(O)C(=O)C(Cc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: JYSWDMZEZSKFQK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.43, ALogP 3.41, HBA 5, HBD 3, PSA 98.07, QED 0.36
Compound (SMILES): CC(C)C(C(=O)N(C)O)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: ZSTUQUOABNVHKN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic acid (5-HETE) and leukotriene B4 (LTB4) in bovine polymorphonuclear leukocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.39, ALogP 2.82, HBA 5, HBD 3, PSA 98.07, QED 0.5
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIKey: KLHQWXOILCCTOX-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.34, ALogP 3.97, HBA 5, HBD 1, PSA 102.18, QED 0.56
Compound (SMILES): COc1ccc(CCCNCCOc2cc(F)cc3c2OC(C)CC3)cc1
InChIKey: OFIAKRBYKQTIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.67
Compound (SMILES): CCCn1cc(CC(C)N)c2ccccc21
InChIKey: YISGDWSLBBTJAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 216.33, ALogP 2.94, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): CCCCCn1cc(CC(C)N)c2ccccc21
InChIKey: VDFRLZYVYBOBOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.38, ALogP 3.72, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): CCCc1cccc2c(CC(C)N)c[nH]c12
InChIKey: KHLTZAHXRPUAEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 216.33, ALogP 3.01, HBA 1, HBD 2, PSA 41.81, QED 0.81
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: FGWJLASYSLJOQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV PR in HIV-1 infected CEM-SS cell lines
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 424.59, ALogP 4.28, HBA 3, HBD 3, PSA 78.43, QED 0.62
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3cccc(-c4ccccc4)c3)NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)n1
InChIKey: FHRCXZSDINFQMI-ILFWFZRHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 653.57, ALogP 6.98, HBA 6, HBD 2, PSA 104.65, QED 0.19
Compound (SMILES): O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)O
InChIKey: HGGNWODTOVPCAU-GOSISDBHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 455.44, ALogP 2.77, HBA 6, HBD 3, PSA 147.07, QED 0.33
Compound (SMILES): CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: JCOCZQSVHAQHNW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 521.08, ALogP 7.01, HBA 5, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1C
InChIKey: ITSGDKGKKFOYGG-LRHAYUFXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against caspase-1 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.47, ALogP 3.23, HBA 5, HBD 2, PSA 109.77, QED 0.49
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3Cl)c3ccccc32)n1
InChIKey: QCHYZDXDWZKACW-OFSOJUDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 543.02, ALogP 4.66, HBA 6, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): O=C(O)[C@@H](Oc1cccc(Cl)c1)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
InChIKey: CSEUMOSCUZUMNY-DGPALRBDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 581.88, ALogP 6.56, HBA 4, HBD 2, PSA 78.87, QED 0.26