lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.46, ALogP 4.1, HBA 1, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 354.58, ALogP 5.48, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: GVHAKJDMTSSDKK-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Activity against rat brain Farnesyltransferase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: WGRDTCQSCXOTES-YTFOTSKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by microplate reader analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.65, ALogP 0.24, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): C[n+]1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@]3(C)CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c(Cl)c1
InChIKey: YDWCAPCMYPCFNI-CUBQBAPOSA-O
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of VLA-4 binding in Jurkat cells in the presence of Mg2+
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 654.98, ALogP 4.08, HBA 5, HBD 3, PSA 136.76, QED 0.3
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human FTase after 15 mins by fluorimetric analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): CCc1ccc(C(=O)NC2(C(=O)c3cc(C)cc(C)c3)CCCCC2)cc1
InChIKey: MPAAOUUFYCEANT-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P20153
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 5.18, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from alpha4/beta2 nAChR (unknown origin)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(=O)n(C)c2-c2ccncc2)cc1
InChIKey: HBBBENORIXSUJV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 374.47, ALogP 4.85, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): O=C(N[C@H](CS)Cc1ccccc1)c1ccccc1
InChIKey: FSHSKKHSLZOGFJ-HNNXBMFYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen in the presence of Zn(II) (500 uM)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 271.39, ALogP 2.96, HBA 2, HBD 2, PSA 29.1, QED 0.8
Compound (SMILES): CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: SXXUFDIZOMMCJH-VMWYXVBHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 526.58, ALogP 2.23, HBA 5, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: RLKXCFDJQXIBBO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to inhibit the binding of [3H]spiperone to the Dopamine receptor D2L in COS7 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 289.38, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1C2CC3CC(C2)CC1C3
InChIKey: PBPYECPUGYMAKC-OKCVXOCRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 470.57, ALogP 6.01, HBA 5, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): O=C(O)c1cccc(N/C(S)=N\Nc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2[N+](=O)[O-])c1
InChIKey: MPYPGKMTMWSHCR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 554.61, ALogP 4.02, HBA 7, HBD 6, PSA 178.82, QED 0.06
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1)C(=O)O
InChIKey: YDJRTXWNSWVXJC-VUTHCHCSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.55, ALogP 6.3, HBA 5, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: NUUDJVDHKBFIIC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 596.69, ALogP 3.84, HBA 7, HBD 5, PSA 170.03, QED 0.05
Compound (SMILES): O=C(O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: UDVDDJGMVOKXTE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro binding affinity against Cholecystokinin type B receptor in mouse cerebral cortical membranes using [125I]Tyr(SO3H)27]-CCK-8 binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 582.66, ALogP 3.8, HBA 7, HBD 5, PSA 170.03, QED 0.06
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(CC#CCCCBr)cc1OC2(C)C
InChIKey: QHFROVGTWNPDOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.36, ALogP 5.72, HBA 2, HBD 1, PSA 29.46, QED 0.3
Compound (SMILES): CCCC#CCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: DDWKWDCODVKKDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.52, ALogP 6.13, HBA 2, HBD 1, PSA 29.46, QED 0.4
Compound (SMILES): C#CCCCC#Cc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: HPQPYESBKSHCLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.46, ALogP 5.16, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): Cc1cnccc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
InChIKey: ZBWQXDNFOLCAEN-NILCVCNASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood.
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 492.66, ALogP 5.79, HBA 5, HBD 1, PSA 71.89, QED 0.4
Compound (SMILES): NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: COARACZJPUUEKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 443.56, ALogP 2.53, HBA 6, HBD 2, PSA 96.07, QED 0.44
Compound (SMILES): OCC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: KWFSABSQVNXQKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 430.56, ALogP 3.03, HBA 6, HBD 2, PSA 73.21, QED 0.45
Compound (SMILES): CC(C)(C)SC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: ABMPYCHSSRMPBB-QVAGMWBUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.7, ALogP 7.42, HBA 6, HBD 1, PSA 81.01, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: KRWHSAUSGXMROU-SRVKXCTJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 495.48, ALogP 0.68, HBA 7, HBD 5, PSA 188.2, QED 0.23
Compound (SMILES): O=C(N[C@H](CS)Cc1ccccc1)OCc1ccccc1
InChIKey: FZTHQRFJLCZHTP-INIZCTEOSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen in the presence of Zn(II) (500 uM)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 301.41, ALogP 3.45, HBA 3, HBD 2, PSA 38.33, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: ZAMZIVNMHOZUCZ-AVGNSLFASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 508.52, ALogP 0.47, HBA 7, HBD 5, PSA 193.99, QED 0.21
Compound (SMILES): O=C(N[C@@H](CS)Cc1ccccc1)OCc1ccccc1
InChIKey: FZTHQRFJLCZHTP-MRXNPFEDSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen in the presence of Zn(II) (500 uM)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 301.41, ALogP 3.45, HBA 3, HBD 2, PSA 38.33, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: VNHWCJGVVCSWFF-YDHLFZDLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 479.52, ALogP 1.86, HBA 6, HBD 4, PSA 150.9, QED 0.31
Compound (SMILES): O=C(N[C@H](CS)Cc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: JBOIWHYIZJJDLX-PMACEKPBSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against chymotrypsinogen in the presence of Zn(II) (500 uM)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.53, ALogP 3.44, HBA 4, HBD 2, PSA 58.64, QED 0.7
Compound (SMILES): CC(=O)N[C@H](C(=O)[C@H](CCC(=O)O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: HOZQLDCFVXAMCQ-QEETYVBOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 671.74, ALogP 3.85, HBA 7, HBD 5, PSA 178.97, QED 0.14
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c(C)c1
InChIKey: FUBBWDWIGBTUPQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 453.47, ALogP 4.52, HBA 6, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: ISMVUGWKBNSWMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): CC1=CCC2C(C1)c1c(O)cc(C/C=C/CCCBr)cc1OC2(C)C
InChIKey: JXQDCHGSXWEBFI-GQCTYLIASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 405.38, ALogP 6.28, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): CCC/C=C/CCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: QWDZLNDAIUPCIA-BQYQJAHWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against Cannabinoid receptor 1.
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.53, ALogP 6.68, HBA 2, HBD 1, PSA 29.46, QED 0.46
Compound (SMILES): O=C(O)CC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)O
InChIKey: AGMDSLMPDGGGGP-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 355.39, ALogP 2.58, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CN(C)C(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: REKUVDSCKYARIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.61, ALogP 3.13, HBA 6, HBD 1, PSA 73.29, QED 0.43
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccc(C(=O)OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: OQILEVVEOXNXAN-FEGDMLQVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 585.6, ALogP 2.44, HBA 8, HBD 4, PSA 177.2, QED 0.17
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1Br)C1CCCCC1
InChIKey: WZHOZXLXJIKULY-DHRITJCHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.42, ALogP 6.35, HBA 6, HBD 1, PSA 81.01, QED 0.29
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1)C(=O)O
InChIKey: GBIRMADMPAIDCQ-JFLMPSFJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.99, ALogP 6.63, HBA 6, HBD 1, PSA 81.01, QED 0.29
Compound (SMILES): CC(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: TURYEXIBCHPDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.56, ALogP 4.06, HBA 5, HBD 1, PSA 52.98, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(=O)OCc2ccccc2)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: UHTHGQQXDMYMDC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 433.5, ALogP 5.61, HBA 5, HBD 2, PSA 84.86, QED 0.39
Compound (SMILES): Cc1cc2nc(CO)nc(O)c2cc1CN(C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: PRJMAAJAZJCJME-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 505.51, ALogP 3.75, HBA 8, HBD 3, PSA 141.72, QED 0.24
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: WIEKNCZMEBFLFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 409.51, ALogP 4.79, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): O=C(O)/C(CSCCO)=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: QVQPLWFFKQHUNV-URGPHPNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 508.64, ALogP 5.62, HBA 7, HBD 2, PSA 101.24, QED 0.19
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: IPJFWVDFCLGEQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 341.48, ALogP 3.1, HBA 5, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CN(O)C(=O)CCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
InChIKey: DWUBDGXLWNVHIF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Compound was evaluated for inhibition of Saccharomyces cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and 2.0 mM
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 362.34, ALogP -2.51, HBA 7, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): O=C(O)/C=N/OC(c1ccc(OCc2nc3ccccc3s2)cc1Cl)C1CCCCC1
InChIKey: CUIZIHXURJBOFC-DHRITJCHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 458.97, ALogP 6.24, HBA 6, HBD 1, PSA 81.01, QED 0.32
Compound (SMILES): C/C(=N\OC(c1ccc(OCc2nc3ccccc3s2)cc1)C1CCCCC1)C(=O)O
InChIKey: SZFQFDCSEAMMHM-WGOQTCKBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.55, ALogP 5.97, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChIKey: XMNOUQSNUAXIDM-GCBQAYLCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 567.63, ALogP 3.58, HBA 6, HBD 4, PSA 150.9, QED 0.24
Compound (SMILES): C#CCN(Cc1ccc2nc(CO)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: CRNDRGOFRZSZHP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 497.51, ALogP 3.31, HBA 8, HBD 3, PSA 141.72, QED 0.18
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-ISBUVJFSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: IC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(N)=O)cc2Br)ccc1O
InChIKey: BWKFMYFCGATJOE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.13, ALogP 4.26, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)C(=O)O)cc2Br)ccc1O
InChIKey: FZSDMGJUDNAFJB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.12, ALogP 4.86, HBA 4, HBD 3, PSA 95.86, QED 0.55
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: RORBQRBRHNFMGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 396.51, ALogP 4.36, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)ccc1O
InChIKey: AWXVRFCTSCMHBS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.21, ALogP 4.64, HBA 4, HBD 3, PSA 95.86, QED 0.67
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)CC(COc1ccccc1)C(=O)O)C(=O)O
InChIKey: IBZFHGYXPGVJDB-VTRCLXOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 535.66, ALogP 5, HBA 5, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): NC(CCC(=O)NC(CCC(=O)NO)C(=O)NCC(=O)O)C(=O)O
InChIKey: COLWINNLGMAANX-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Compound was evaluated for inhibition of Saccharomyces cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and 2.0 mM
Measurement: Ki = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 348.31, ALogP -2.85, HBA 7, HBD 7, PSA 208.15, QED 0.15
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(C)C)c2)c(C)c1
InChIKey: BUESDXQGQSWBJR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 371.43, ALogP 4.43, HBA 5, HBD 2, PSA 84.86, QED 0.6
Compound (SMILES): Cc1cc(N(C)C(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: YOOQKVDPTADYCJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.41, ALogP 3.97, HBA 4, HBD 2, PSA 87.07, QED 0.81
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: NMNNKCCUFCWESB-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Evaluated for the inhibitory concentration against porcine brain tubulin polymerization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.34, ALogP 2.68, HBA 6, HBD 2, PSA 86.25, QED 0.85
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccc(N)cc1)N2C
InChIKey: CYBZNQQOIMXQCO-JLVJUDLZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.39, ALogP 1.84, HBA 6, HBD 2, PSA 93.89, QED 0.65
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NWIRMMHLUWBLSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.58, ALogP 4.05, HBA 4, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: WBOSTHWNFSNILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 48.57, QED 0.86
Compound (SMILES): O=C(O)C1CCCCC1C(=O)CCS
InChIKey: NDKQKQJPRJGDLG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 216.3, ALogP 1.77, HBA 3, HBD 2, PSA 54.37, QED 0.7
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WLCOKZLFXYCUEZ-XMMPIXPASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.8, ALogP 4.22, HBA 8, HBD 4, PSA 146.04, QED 0.06
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): CN(C)CCNC(=O)c1cccn2c(=O)c3ccccc3nc12
InChIKey: HKOLFXDCHCCSCT-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Induction of RNA polymerase-1 RPA194 subunit degradation in human U2OS cells after 3 hrs by epifluorescence microscopic analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 310.36, ALogP 1.14, HBA 5, HBD 1, PSA 66.71, QED 0.73
Compound (SMILES): COc1cccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)c1
InChIKey: CJAGKWUZTMLWSX-MFOYZWKCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 324.35, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CCCCC1SC(c2cccc(Oc3ccccc3)c2)N(CCCCc2ccc(C(=O)OC)cc2)C1=O
InChIKey: DZBIWXMKNLQXAJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of Prostaglandin G/H synthase 1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 517.69, ALogP 7.42, HBA 5, HBD 0, PSA 55.84, QED 0.18
Compound (SMILES): C/C(CCCCCC(=O)O)=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: YJNOARVPAWCNBM-GZZLJNBRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.66, ALogP 7.86, HBA 5, HBD 1, PSA 81.01, QED 0.15
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: In vitro binding affinity against Tachykinin receptor 1 in rat whole forebrain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): C[C@H](CC(=O)N1CCCC1C(=O)O)C(=O)O
InChIKey: PSFVZNPOAGFUFH-ULUSZKPHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 229.23, ALogP 0.17, HBA 3, HBD 2, PSA 94.91, QED 0.72
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)c2ccccc21
InChIKey: WFNOTNPRCDADTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 2.57, HBA 4, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCS
InChIKey: BVZYKKDAVOLRMJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 231.32, ALogP 0.92, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)C1CCCC1C(=O)NCCS
InChIKey: STSXPRQZGIYTDA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 217.29, ALogP 0.53, HBA 3, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CCN(CC(=O)O)C(=O)C1CCCCC1C(=O)O
InChIKey: ZOGDIQKBSWXIIR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 257.29, ALogP 0.81, HBA 3, HBD 2, PSA 94.91, QED 0.76
Compound (SMILES): C=CCNC(=O)C(=O)C(CC=C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: KKKLBGYYQAIFMX-FIZLESNDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 934.14, ALogP 2.42, HBA 13, HBD 6, PSA 273.81, QED 0.04
Compound (SMILES): C=CCC(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)C(=O)OC
InChIKey: WVHLQQSHSYJAQQ-VAUOSDEWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 909.09, ALogP 2.29, HBA 14, HBD 5, PSA 271.01, QED 0.05
Compound (SMILES): C=CCC(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)C(=O)CC(C)C
InChIKey: XVNUJKHUHHVJOK-MRQALYMFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 935.17, ALogP 3.74, HBA 13, HBD 5, PSA 261.78, QED 0.04
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIKey: KRBMMTDOLHPSPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay
Measurement: Ki = 97.75 nM (pChEMBL 7.010000228881836)
Descriptors: MW 331.46, ALogP 2.42, HBA 3, HBD 0, PSA 50.49, QED 0.62
Compound (SMILES): C/C(CCCC(=O)O)=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIKey: WLKDVXOCHKSZQO-NJZRLIGZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 474.6, ALogP 7.08, HBA 5, HBD 1, PSA 81.01, QED 0.24
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: WLCOKZLFXYCUEZ-DEOSSOPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H][Sar9Met(O2)]-SP binding assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 628.8, ALogP 4.22, HBA 8, HBD 4, PSA 146.04, QED 0.06
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(F)cc3)c2)c(Cl)c1
InChIKey: XVVTZORFWQJUJQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 464.23, ALogP 4.88, HBA 5, HBD 3, PSA 112.93, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(/C=C1/SC(=S)NC1=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NONZXVKOKYALDR-VCHYOVAHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was evaluated for its inhibitory activity against 5-LO (5-lipoxygenase) in intact RBL-1 cell line assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.95, ALogP 4.79, HBA 6, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): c1cc2[nH]cc(CCCN3CCNCC3)c2cc1-n1cnnc1
InChIKey: OOQZMTKUJVKASW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.41, ALogP 1.59, HBA 5, HBD 2, PSA 61.77, QED 0.75
Compound (SMILES): CN1CCN(CCCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QBNSFPUTIZQTEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.46, ALogP 2.32, HBA 5, HBD 1, PSA 52.98, QED 0.7
Compound (SMILES): COC(=O)C(=O)Nc1cc(C)c(Oc2cccc(C(C)C)c2)c(C)c1
InChIKey: ABNYOHVDUONPRS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.41, ALogP 4.33, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC(CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: RDJZKBHLFPKGGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 428.58, ALogP 4.1, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): c1cncc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: FCBBVPHMCOPHEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 415.55, ALogP 2.94, HBA 6, HBD 1, PSA 65.87, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-BMRASSBBSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-].O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FBLOOQCJQUJYQJ-SGQZNDNTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP -3.4, HBA 7, HBD 5, PSA 208.99, QED 0.1
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: GYKDCMFZJCNANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 369.44, ALogP 4.15, HBA 4, HBD 0, PSA 50.52, QED 0.74
Compound (SMILES): c1ccc(N2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: OTZGPJGSXPXOET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 386.5, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C)C(C)C
InChIKey: NXUAIZURCYBNQD-XAFQUIJGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition against hepatitis C virus protease NS3 activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): Cc1noc(-c2ccc(CCN3CCN(CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1
InChIKey: VDSHMHCGBAYDKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 496.62, ALogP 3.9, HBA 8, HBD 1, PSA 91.9, QED 0.33
Compound (SMILES): CCCCN(CCCCF)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: HIQKZIGQVAJWFC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine from corticotropin-releasing hormone type 1 receptor in rat cerebellum
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.61, ALogP 6.63, HBA 4, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2/C=C2\SC(=S)NC2=O)c1Cl
InChIKey: VFHQMOPQDPVAMG-JYRVWZFOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was evaluated for its inhibitory activity against 5-LO (5-lipoxygenase)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.34, ALogP 5.53, HBA 4, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: UMUAZHPZZXSBBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 325.41, ALogP 2.63, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YJKQCYMQSRDUEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2/C=C2\SC(=S)N(CC(=O)O)C2=O)c1Cl
InChIKey: RKZKRLNUQXXUOX-ZSOIEALJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was evaluated for its inhibitory activity against 5-LO (5-lipoxygenase) in intact RBL-1 cell line assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.37, ALogP 5.33, HBA 5, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CCCN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O
InChIKey: AHDXOBSQZGFFDM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against rat serum angiotensin I converting enzyme using hippuryl-glycyl-glycine as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.33, ALogP 0.62, HBA 4, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: DZIZTMRCXBHUHU-ZWOKBUDYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: The compound was tested for the inhibition of alpha-Chymotrypsin, activity expressed as IC50
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 425.49, ALogP 1.73, HBA 5, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): CCCCCCCCCCCC[C@H](C)OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ZAVZXDSKDPYPRI-DEOSSOPVSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.72, ALogP 8.5, HBA 3, HBD 1, PSA 55.4, QED 0.14
Compound (SMILES): NC1CCc2c(ccc(O)c2O)C1
InChIKey: FSMRTTIHBZCVJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of [3H]spiroperidol to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): O=C(O)C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIKey: RBTLTWAJLHVMTF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 450.25, ALogP 5.24, HBA 4, HBD 3, PSA 95.86, QED 0.46
Compound (SMILES): Cc1cc(NC(C)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: VSAYGQZSNXOWNR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: Ability to inhibit the bound [125I]L-T3 rat liver Nuclear L-triiodothyronine receptor is determined in vitro.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.42, ALogP 4.81, HBA 4, HBD 3, PSA 78.79, QED 0.7