lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2cc(OC)ccc2c1
InChIKey: RPEDEMBGNMELBV-YHZLUUAOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.43, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1C
InChIKey: PBDZUUYDHCFPJM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.32, ALogP 5.36, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
InChIKey: ZIQFYVPVJZEOFS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 427.29, ALogP 4.54, HBA 6, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): CNC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: LCBDMDPQRIZWHQ-RSXGOPAZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.66, ALogP 4.38, HBA 4, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): Fc1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QWEUHAMEWHLOTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity was evaluated using [3H]citalopram (radioligand) on human serotonin transporter expressed in HEK cells
Measurement: IC50 = 5848 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.56, ALogP 5.81, HBA 2, HBD 1, PSA 15.27, QED 0.51
Compound (SMILES): Fc1ccc(C(NCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VGRLTUHUYGCCLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity was evaluated using [3H]citalopram (radioligand) on human serotonin transporter expressed in HEK cells
Measurement: IC50 = 10657 nM (pChEMBL 4.96999979019165)
Descriptors: MW 420.55, ALogP 5.95, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): COC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DPHTYOHAIZCUCJ-RSXGOPAZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 559.64, ALogP 4.81, HBA 5, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1Cc2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: CIARJCUCRKNXEE-PPTMTGTBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 617.73, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AYKWMGZBLRUSIJ-BHYZAODMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 619.74, ALogP 5.81, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(O)nc21
InChIKey: DYPDXKXBFNUDPU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.15, ALogP 3.01, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNCc2ccccn2)=CCc2ccccc21
InChIKey: XSJSITKHPFKCRJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.49, ALogP 2.81, HBA 4, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZLNBJDSAGVBJSP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 411.29, ALogP 5.35, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SIIZPVYVXNXXQG-UQTMIEBXSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Binding affinity of compound to human recombinant Ribonuclease L was evaluated
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1005.64
Compound (SMILES): CNC[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: PORDAYLSLHLTRQ-FYOYPEGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 265.4, ALogP 4.19, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COc1cc(CCc2ccccc2)ccc1CCN
InChIKey: PNULIBLTDOZETC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 255.36, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cc(Cc2ccccc2)ccc1CCN
InChIKey: GZYAWROTEPNHRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 241.33, ALogP 2.79, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIKey: SJVNLZPBUGMURM-VEEOACQBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 605.72, ALogP 5.89, HBA 4, HBD 4, PSA 124.6, QED 0.11
Compound (SMILES): CP(=O)(O)/C=C/CN
InChIKey: FZCMREWADROMJN-DUXPYHPUSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human GABAc Rho1 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 135.1, ALogP 0.36, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O.CS(=O)(=O)O
InChIKey: BAZGFSKJAVQJJI-CHHCPSLASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97554
Assay: Inhibition of COX-1 in rabbit peripheral venous blood assessed as formation of 12-hydroxyheptadecatrienoic acid after 24 hrs by HPLC in presence of calcium ionophore A23187
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 332.47, ALogP 4.13, HBA 4, HBD 3, PSA 73.18, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIKey: BIDUKHOSNDIVKD-MVSFAKPFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of collagenase-1 (MMP-1).
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 631.71, ALogP 5.04, HBA 5, HBD 3, PSA 132.88, QED 0.12
Compound (SMILES): COc1ccc(CCCC2CCCCC2)cc1CCN
InChIKey: BPPADXBXONCLQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 275.44, ALogP 4.1, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CC(=O)Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: SRVAKQWROMBZFN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.2, ALogP 3.26, HBA 5, HBD 1, PSA 76.88, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: UFAAJRSWFBNGLP-XMQIUFLTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 781.01, ALogP 3.75, HBA 10, HBD 7, PSA 226.76, QED 0.1
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(CC)c3n2)cc1
InChIKey: VYSNYHPSOJCNIW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of fibroblast growth factor receptor (FGFr)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.47, ALogP 6.25, HBA 7, HBD 1, PSA 72.28, QED 0.26
Compound (SMILES): CC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1.[I-]
InChIKey: MPHWKCZKHPXWIV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.48, ALogP 5.91, HBA 6, HBD 1, PSA 69.04, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: IDCFPJHKTOPZHU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): CC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: DLGVUWDAFXDBEG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.44, ALogP 5.78, HBA 7, HBD 1, PSA 92.1, QED 0.22
Compound (SMILES): CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-QUDVFMAMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1cccc2ccccc12
InChIKey: OGDCBGGLUZRVAG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C(CC1CCN(Cc2ccc(F)cc2)CC1)NC(c1ccccc1)c1ccccc1
InChIKey: QUXIGJBRICTBKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Affinity was evaluated using [3H]citalopram (radioligand) on human serotonin transporter expressed in HEK cells
Measurement: IC50 = 49179 nM (pChEMBL 4.309999942779541)
Descriptors: MW 416.54, ALogP 5.33, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NKNTXYMZEFEUNK-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.88, ALogP 3.33, HBA 4, HBD 2, PSA 67.59, QED 0.79
Compound (SMILES): CN1C2CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@@H](O)C2
InChIKey: NRKFYDQWSIYFGJ-WSXZXBBNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from serotonin transporter of rat brain membrane
Measurement: Ki = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 359.42, ALogP 3.67, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: DHOAHVLHKCBDJS-BHYZAODMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 635.74, ALogP 6.38, HBA 5, HBD 4, PSA 133.83, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCNC(=O)Oc1ccccc1)C(=O)Nc1ccccc1
InChIKey: IXVVVBIIUONGJK-MVSFAKPFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 621.72, ALogP 6.24, HBA 5, HBD 4, PSA 133.83, QED 0.1
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCNc2ccccn2)=CCc2ccccc21
InChIKey: QTQQUVKCPJYESZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.46, ALogP 3.13, HBA 4, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CN(C)CC1C2CCC(C2)C1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1C2CCC(C2)[C@H]1c1ccc2ccccc2c1
InChIKey: NWCPOGFPLUASJD-PEVDHWGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 279.43, ALogP 4.53, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(C)(=O)O)C(=O)Nc1ccccc1
InChIKey: HLTKMJZXSYKWCY-IRLDBZIGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.51, ALogP 4.31, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1ccc(CC[C@H](CP(=O)(O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: HXMCVMJQARWQIU-ZUKKLESISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
InChIKey: XOZNZPCYPMTOJI-BQKJCZQMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 796.97, ALogP 3.29, HBA 9, HBD 7, PSA 216.53, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: SESZAKWYMGICMQ-KPTLYYJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 766.98, ALogP 3.36, HBA 10, HBD 7, PSA 226.76, QED 0.11
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(Br)c3)nc21
InChIKey: LXANAWKXDMMAQX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 476.16, ALogP 5.81, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(Cl)cc3)nc21
InChIKey: NHNZOSYAEBEEDW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 431.71, ALogP 5.7, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: DAZNPHVDUSTLGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.28, ALogP 4.92, HBA 6, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): CCOC(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PPRCMDPOMBHOSF-VPUSJEBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 573.67, ALogP 5.2, HBA 5, HBD 4, PSA 133.83, QED 0.15
Compound (SMILES): O=C(O)CC1CC(CNC(=O)CCCNC2=NCCCN2)=CCc2ccccc21
InChIKey: DOCHXGULTZHKAZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of vitronectin from human integrin alphaV-beta5
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 398.51, ALogP 1.95, HBA 5, HBD 4, PSA 102.82, QED 0.4
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl
InChIKey: LGUNRSBYISSUIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): COc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc(I)c2ccccc12
InChIKey: MNUMQOWSJLDQOS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.35, ALogP 4.46, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN)C(=O)Nc1ccccc1
InChIKey: OJHBBJNOLVTWJS-NOZRDPDXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 501.61, ALogP 4.41, HBA 4, HBD 4, PSA 121.52, QED 0.21
Compound (SMILES): Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
InChIKey: XHWRWCSCBDLOLM-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of purified Escherichia coli Thymidylate synthase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 284.34, ALogP 2.36, HBA 5, HBD 2, PSA 84.66, QED 0.75
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
InChIKey: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.36, ALogP 5.45, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: QOSLUZXSYUGPOU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.28, ALogP 4.51, HBA 5, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): CN1CCN(Cc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
InChIKey: AJNZDFUREDKURT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 509.44, ALogP 4.79, HBA 7, HBD 1, PSA 66.29, QED 0.42
Compound (SMILES): COc1ccc(CCCCCc2ccccc2)cc1CCN
InChIKey: QEEQDUHSBFTCGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.44, ALogP 4.15, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cccc(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MTTTXEBCEINSRT-IEUSDUHPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 484.61, ALogP 5.1, HBA 4, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(c3cc[nH]n3)=CCC12
InChIKey: COZCGUYKODBSPO-OWFQWTQZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 336.48, ALogP 4.93, HBA 2, HBD 1, PSA 45.75, QED 0.79
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChIKey: YKICBMAZCAFHHM-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Activation of purified recombinant human Ribonuclease L by the compound was measured as degradation of poly (U) 3'[32P]p5'C3'p
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1019.67
Compound (SMILES): COc1cccc2c1N1CCN(C)CC1c1ccccc1C2
InChIKey: GZXNMNCAWGIAAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: The binding affinity at the Dopamine receptor D3 determined using [3H]spiperone
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 294.4, ALogP 3.09, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CN1CCN2c3c(O)cccc3Cc3ccccc3C2C1
InChIKey: WUHSITNVPGCMRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The binding affinity at 5-hydroxytryptamine 2C receptor was determined using [3H]mesulergine
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 280.37, ALogP 2.79, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(C(=O)O)c3)nc21
InChIKey: RBURTLAMOSHNGX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.27, ALogP 4.74, HBA 6, HBD 2, PSA 97.11, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCCN4CCCCC4)cc3)nc21
InChIKey: WQDGYGJFEUAXKW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 524.45, ALogP 5.91, HBA 7, HBD 1, PSA 72.28, QED 0.32
Compound (SMILES): COc1ccc(CCCCc2ccccc2)cc1CCN
InChIKey: JUUWKZGDGFHMRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[S+]([O-])CC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: OZAXHGSXTCHUBZ-IEQWJIHLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 800.04, ALogP 3.17, HBA 11, HBD 6, PSA 237.79, QED 0.11
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C1N=CC=N1
InChIKey: XHLPZHOALCXMQP-FYUNKSCTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 338.5, ALogP 4.62, HBA 3, HBD 0, PSA 41.79, QED 0.69
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: FLKHEWXEYTUALG-KZQOYIJHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 496.65, ALogP 4.97, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@H](C)c1ccccc1
InChIKey: WLQQYOGZZSJJST-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.58, ALogP 5.07, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C3CCCN3Cc3ccccc3)[nH]2)c1
InChIKey: WCXOZRBCTFWPKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.57, ALogP 4.82, HBA 4, HBD 1, PSA 62.4, QED 0.59
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cccnc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: YVUPBKZFPLNWMD-ARMFNRFLSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.61, ALogP 4.36, HBA 5, HBD 1, PSA 82.97, QED 0.5
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: UQKPGHBTDBFHSZ-XCRWMPKNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 502.6, ALogP 5.24, HBA 4, HBD 1, PSA 70.08, QED 0.43
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1C
InChIKey: DJYCHIVFEYCSOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 426.58, ALogP 4.81, HBA 4, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCCc2ccccc21
InChIKey: RBQRPADDWAFDFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 452.62, ALogP 5.38, HBA 4, HBD 1, PSA 62.4, QED 0.5
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(OC)cc2OC)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: IMZRKILMBXWZMB-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 526.67, ALogP 4.98, HBA 6, HBD 1, PSA 88.54, QED 0.37
Compound (SMILES): CP(=O)(O)C[C@H](O)CN
InChIKey: FUUPFUIGNBPCAY-SCSAIBSYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAc rho1 receptor expressed in Xenopus laevis oocytes at -60mV by two-electrode voltage clamp method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): CP(=O)(O)C[C@@H](O)CN
InChIKey: FUUPFUIGNBPCAY-BYPYZUCNSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Antagonist activity at human recombinant GABAc rho1 receptor expressed in Xenopus laevis oocytes at -60mV by two-electrode voltage clamp method
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 153.12, ALogP -0.79, HBA 3, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: RQWLRANAAJAQLD-IEUSDUHPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 484.61, ALogP 5.1, HBA 4, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCc4ccccc4C3)[nH]2)c1
InChIKey: SXSCQNHPXUWSQP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.54, ALogP 4.04, HBA 4, HBD 1, PSA 62.4, QED 0.67
Compound (SMILES): COc1c(C(=O)NCC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: RJZYRNTXYJEPMD-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.41, ALogP 5.25, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COc1ccc(CCCc2ccccc2)cc1CC(C)N
InChIKey: QVJYLZMOZOXXCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COc1ccc(CCCc2ccccc2)cc1CCN
InChIKey: KGGJBMCZLCJIHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.39, ALogP 3.37, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): COc1ccc(CCc2ccccc2)cc1CCN
InChIKey: NTQGKJUBSQNIKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 255.36, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nc2ccccc2o1
InChIKey: WRHRPRGUICELEZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.31, ALogP 4.03, HBA 5, HBD 0, PSA 69.17, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: GHOSSUACYAUAKQ-ZWKLJLBZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 786.05, ALogP 3.95, HBA 11, HBD 7, PSA 217.89, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: GHOSSUACYAUAKQ-WITQEOTBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 786.05, ALogP 3.95, HBA 11, HBD 7, PSA 217.89, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
InChIKey: LBVJFOCCJXTDLM-PMKJXMQSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: In vitro inhibitory activity against bovine Cathepsin D
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 784.04, ALogP 4.16, HBA 11, HBD 6, PSA 214.73, QED 0.11
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCCC(=O)O)nc21
InChIKey: GWLRNLPJEBRBCZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.31, ALogP 4.36, HBA 6, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21
InChIKey: NRYIWRROVMCMDV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory concentration evaluated against fibroblast growth factor receptor 1.
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 426.31, ALogP 4.35, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NC(CC(C)C)[C@@H](O)CO)C(C)C)C(C)C
InChIKey: AKRUNYGNLDPBSW-XJBBECLMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin was measured using hog kidney renin and the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 657.89, ALogP 0.98, HBA 8, HBD 8, PSA 206.19, QED 0.09
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: RKFSECKICQQHMR-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.64, ALogP 5.71, HBA 5, HBD 1, PSA 83.22, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CP(=O)(O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1
InChIKey: NWYFRVGJVQHAJF-JOMNFKBKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 631.71, ALogP 5.75, HBA 5, HBD 3, PSA 132.88, QED 0.1
Compound (SMILES): COc1cccc(CC[C@H](CP(=O)(O)CCCCN2C(=O)c3ccccc3C2=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: DVZGEDWEZGPRNW-ZUKKLESISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 661.74, ALogP 5.76, HBA 6, HBD 3, PSA 142.11, QED 0.09
Compound (SMILES): CC(=O)N1CCC[C@@H]1C(=O)NCCCCP(=O)(O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: DEQRLFQPZJLTBQ-WEAWZCMZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1 (MMP-3).
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 640.76, ALogP 4.58, HBA 5, HBD 4, PSA 144.91, QED 0.15
Compound (SMILES): C#CC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2CCC(=O)C=C21
InChIKey: ZDNIEANTSDNRKV-QYNFTHNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1 by nonlinear regression analysis
Measurement: Ki = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 310.44, ALogP 3.95, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): C#Cc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c(OC)c2ccccc12
InChIKey: GLJZGPDTNBDSGN-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCCC1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-RZZCCWGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]dopamine into nerve endings (synaptosomes) prepared from various regions of the rat brain.
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1OC
InChIKey: RNUUBPZBFUJPOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.58, ALogP 4.51, HBA 5, HBD 1, PSA 71.63, QED 0.5
Compound (SMILES): O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: MYDIZQGFKIWIFT-FQEVSTJZSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Inhibition of in vitro enzyme activity measured in a highly purified maize Histone deacetylase 1 preparation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.5, ALogP 3.2, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccc(Cl)cc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: ZZMAWDGUTREXEU-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Tested for inhibitory activity against bovine pancreatic chymotrypsinogen
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 563.96, ALogP 5.19, HBA 6, HBD 2, PSA 106.5, QED 0.37
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1c[nH]cn1
InChIKey: HCHICBFLKPOSSV-FYUNKSCTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicular microsomal Cytochrome P450 17A1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 338.5, ALogP 5.03, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CCN(Cc1cccc(C)c1)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: DYDVACJMXCMPDV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 426.58, ALogP 4.81, HBA 4, HBD 1, PSA 62.4, QED 0.53
Compound (SMILES): CCN1[C@H](c2ccccc2)CC[C@H]1c1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1
InChIKey: OVLGSRKGTAEWQF-ZEQRLZLVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.59, ALogP 5.38, HBA 4, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)[C@@H](C)c1ccccc1
InChIKey: WLQQYOGZZSJJST-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.58, ALogP 5.07, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]
InChIKey: NPPFLFLMNSMLEQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.24, ALogP 0.45, HBA 5, HBD 0, PSA 87.11, QED 0.71
Compound (SMILES): CC1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O
InChIKey: KQKAZGCDPMOMEO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Observed binding affinity against Human leukocyte elastase (HLE)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.27, ALogP 3.35, HBA 5, HBD 0, PSA 80.75, QED 0.72
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)Cc1ccccc1Cl
InChIKey: PJYLRRSJBZGONV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447, ALogP 5.16, HBA 4, HBD 1, PSA 62.4, QED 0.49
Compound (SMILES): N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1ccc(C(F)(F)F)cc1
InChIKey: QCILWKSVVYMKMI-PFONDFGASA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in rat
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.28, ALogP 5.16, HBA 3, HBD 2, PSA 73.12, QED 0.32
Compound (SMILES): CCN(Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1)C1CCc2ccccc21
InChIKey: LALPTZBNNOBOPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 438.59, ALogP 4.99, HBA 4, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): C[C@H](O)C1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CDKUWLLYHVOVCD-MMBFECLISA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Inhibitory effect against L929 Cell S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 55700 nM (pChEMBL 4.25)
Descriptors: MW 277.28, ALogP -1.01, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
InChIKey: CNAWUGXPLJMOSN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.38, ALogP 4.86, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cc1nc(C2CCC3C4CC=C5CC(O)CC[C@]5(C)C4CC[C@]23C)co1
InChIKey: MCSQKDICBVZIBS-XSBHGRFUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.52, ALogP 5.39, HBA 3, HBD 1, PSA 46.26, QED 0.69
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1ccon1
InChIKey: ZHAAOWWJHBCHFK-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.5, ALogP 5.08, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): COc1cc2c3c(n1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2
InChIKey: MXUGSITVXIZQHM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.44, ALogP 1.98, HBA 6, HBD 1, PSA 96.78, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2ccc(cc2)OCCOCCNC(=O)[C@H](C(C)C)NC1=O
InChIKey: FIQBSLXLTLJIQG-YQYWCZHNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The inhibition constant value for inhibition of HIV-2 proteinase was assayed in infected MT-4 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 731.89, ALogP 2.85, HBA 9, HBD 6, PSA 176.35, QED 0.16
Compound (SMILES): CCCCCCCCCCCCP(=O)(F)OC(C)C
InChIKey: SFRALHFBKRAJPW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.39, ALogP 6.49, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCS(=O)(=O)NCCO
InChIKey: UIHGIJVKHKNVNM-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitory potency of Fatty-acid amide hydrolase with Mouse brain membrane in the presence of PMSF
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 397.63, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCP(=O)(F)OC
InChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 370.49, ALogP 7.94, HBA 2, HBD 0, PSA 26.3, QED 0.16
Compound (SMILES): CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIKey: KNURFLJTOUGOOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.76, ALogP 3.21, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4CC(O)CC[C@@]43C)C1CCC2c1ccno1
InChIKey: RBGXPUBOKUORNP-XEYOUOGVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testicual microsomal Cytochrome P450 17A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.5, ALogP 5.08, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: XFZBUHCWARSVAA-ZPZUNKDASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 470.57, ALogP 3.42, HBA 6, HBD 1, PSA 88.54, QED 0.57