lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: SMVMSLPPAGGLDL-ZZTDLJEGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.67, ALogP 2.16, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: HEUAKNQPRZZHJT-ORIKXAIESA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.41, ALogP 5.44, HBA 3, HBD 3, PSA 66.15, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: MFWWFIAUIQGWGN-WQNMWPLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 796.97, ALogP 4.45, HBA 7, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: WQIWKLXKTJQGBZ-WQNMWPLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 796.97, ALogP 4.4, HBA 7, HBD 6, PSA 208.06, QED 0.08
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)C(C1CCCCC1)C1CCCCC1
InChIKey: CBEXERXCNKPYLG-OGBQDBMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 560.82, ALogP 5.28, HBA 5, HBD 3, PSA 113.76, QED 0.37
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2[C@@H]1C
InChIKey: ZNLWDIZBTNNEHH-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1
InChIKey: SEBIKUOIXHBWMY-FEROLFGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.61, ALogP 2.77, HBA 4, HBD 3, PSA 101.45, QED 0.61
Compound (SMILES): CC1OC2(CCN(C)CC2)CC1=O
InChIKey: OODDNJQTVFMGCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its affinity towards Muscarinic acetylcholine receptor M1, using [3H]- pirenzepine, a radioligand displacement assay in rat hippocampal membranes
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 183.25, ALogP 0.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: SYJMIXHRYXUAGD-UGNOZXHESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.71, ALogP 3.72, HBA 4, HBD 3, PSA 101.45, QED 0.54
Compound (SMILES): COCC1(C)CN(c2ccccc2)NC1=O
InChIKey: CKTKXUFKTUEYPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 220.27, ALogP 1.19, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C1NN(c2ccccc2)CC1Sc1ccccn1
InChIKey: CXAJQEZNTDRWNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 271.35, ALogP 2.09, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C1NN(c2ccccc2)CC1SCc1ccccc1
InChIKey: QNVPRDJQGAYRAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.38, ALogP 2.84, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: BYMUUJOFYVSRBW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.42, ALogP 2.15, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): COc1ccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1O
InChIKey: PTANOMSMMXJIIK-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)CNC(CF)C2
InChIKey: GXRFPLDHBNRCFW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 206.22, ALogP 2.61, HBA 2, HBD 1, PSA 60.79, QED 0.45
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccn1)Nc1ccccc1
InChIKey: KIUTVGMIVWTAFY-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.7, ALogP 4.17, HBA 4, HBD 3, PSA 72.53, QED 0.41
Compound (SMILES): CCCc1c(OCCCSc2ccc(C(O)[C@@H](C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIKey: HYMFDMFIXDCBBD-ROMIFTKDSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for inhibition of radioligand [3H]LTD4 binding to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.59, ALogP 5.25, HBA 6, HBD 3, PSA 104.06, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: SDAOBYDAFNNPLM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 479.61, ALogP 3.82, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): Cc1cccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)c1
InChIKey: DHGMQDJRQOVYBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 351.41, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
InChIKey: SURCGQGDUADKBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF-stimulated Trk A
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.26, ALogP 0.84, HBA 6, HBD 2, PSA 112.78, QED 0.49
Compound (SMILES): CCO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: YHZLCQMGFULAEQ-XKSSXDPKSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 256.26, ALogP -0.51, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](OC(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: GDLXJLSRWACTFX-IQJOONFLSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 0.27, HBA 6, HBD 2, PSA 93.55, QED 0.81
Compound (SMILES): NCCCC(NC(=O)c1ccc(OCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: DGBCLPLMYXTEEW-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 425.45, ALogP 1.42, HBA 8, HBD 5, PSA 173.68, QED 0.34
Compound (SMILES): Nc1c2ccccc2nc2ccccc12
InChIKey: XJGFWWJLMVZSIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCc1sc(N)nc1-2.I
InChIKey: WVBJVQQYYLULNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: AE maximal score at Adenosine A1 receptor
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: SYJMIXHRYXUAGD-FEROLFGZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 460.71, ALogP 3.72, HBA 4, HBD 3, PSA 101.45, QED 0.54
Compound (SMILES): COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
InChIKey: OGCLKLYODLMLLI-UMSFTDKQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of calcium release in Jurkat cells after T-cell receptor cross linking antibody treatment
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 673.81, ALogP 6.37, HBA 6, HBD 3, PSA 126.73, QED 0.14
Compound (SMILES): COCC1CN(c2ccccc2)N(C)C1=O
InChIKey: CPAGEAVCAJKPAB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 220.27, ALogP 1.14, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COCCc1cn(-c2ccccc2)[nH]c1=O
InChIKey: HEPVQEGXQYECHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 218.26, ALogP 1.35, HBA 3, HBD 1, PSA 47.02, QED 0.84
Compound (SMILES): COCc1cn(-c2ccccc2)[nH]c1=O
InChIKey: QRQVBVHKLZWFNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 204.23, ALogP 1.31, HBA 3, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: JATJBEWEQNLJRG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 399.29, ALogP 3.23, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: CDAPYCBUIZMYOS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 437.38, ALogP 6.17, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
InChIKey: UZPYPPGLDSPJQD-SXOMAYOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC
InChIKey: AKLJLFUKFIPLSF-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 573.76, ALogP 5.2, HBA 5, HBD 3, PSA 78.43, QED 0.19
Compound (SMILES): COc1cc2c(c(OC)c1OC)Cc1sc(N)nc1-2.I
InChIKey: OLLJWVGTBYHUOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration against Adenosine A1 receptor
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 278.33, ALogP 2.32, HBA 6, HBD 1, PSA 66.6, QED 0.8
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(-c2cccc(Cl)c2)n1)c1ccc(C#N)cc1
InChIKey: QXYYIUKVUKRLDO-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.91, ALogP 5.19, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: MOCUABRQFZUWQK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.86, ALogP 4.84, HBA 3, HBD 0, PSA 60.14, QED 0.36
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3C=C(Br)c3cc(Br)cnc32)CC1
InChIKey: GJOYCZXIAXQQNR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.74, ALogP 5.95, HBA 3, HBD 0, PSA 60.14, QED 0.27
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(C2c3ccc(Cl)cc3C=Cc3cc(Br)cnc32)CC1
InChIKey: FYTHCBFIMNBITR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 524.85, ALogP 5.23, HBA 3, HBD 0, PSA 60.14, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1cccc(Cl)c1
InChIKey: ASIJIZKHURAAOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.82, ALogP 4.56, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: QWKLAUCYLYKQHF-LZWOXQAQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 0.71, HBA 6, HBD 2, PSA 93.55, QED 0.84
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIKey: MJDINJZUFSVWFM-RZJIVJKBSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.45, ALogP 4.14, HBA 6, HBD 2, PSA 86.38, QED 0.19
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: AFQWTODAHLZPFL-MYGQRMOZSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.37, ALogP 4.76, HBA 3, HBD 2, PSA 57.36, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2ccccc2c1)c1ccc(C#N)cc1
InChIKey: FHXPSLHVQVYMRI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 455.52, ALogP 5.68, HBA 6, HBD 0, PSA 87.52, QED 0.33
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1N1CCOCC1)c1ccc(C#N)cc1
InChIKey: CPXJZBUXLKGBDP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 414.47, ALogP 2.7, HBA 8, HBD 0, PSA 99.99, QED 0.61
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(C#N)cc1
InChIKey: BLLWRZKPPHTMHT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.6, ALogP 3.92, HBA 9, HBD 0, PSA 120.3, QED 0.49
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1
InChIKey: YPXXJOQZHCVTGX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.35, ALogP 5.84, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): c1ccc2c(c1)CCc1c(N3CCOCC3)nc3ccccc3c1-2
InChIKey: GVKYKXIVDNYOIK-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki > 5300 nM (pChEMBL 5.276000022888184)
Descriptors: MW 316.4, ALogP 3.84, HBA 3, HBD 0, PSA 25.36, QED 0.68
Compound (SMILES): COc1ccc2c(c1)Cc1sc(N)nc1-2.I
InChIKey: PPUKKRQUJKDHGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration against Adenosine A1 receptor
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.28, ALogP 2.31, HBA 4, HBD 1, PSA 48.14, QED 0.68
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CC2CCC3C2)CC1
InChIKey: SRTWNZVLIRBNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]- -OH-DPAT bound to 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.44, ALogP 3.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ccccc1C(OCCn1c([N+](=O)[O-])cnc1C)c1ccccc1
InChIKey: PSALOWAZZFTTCY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): O=C1c2ccccc2CN1C/C=C\CN1CCN(c2nsc3ccccc23)CC1
InChIKey: HDAOSJDKRACLFF-WAYWQWQTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 404.54, ALogP 3.63, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): COCCC1CCN(c2ccccc2)NC1=O
InChIKey: GUJZYQJBSYJNGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 234.3, ALogP 1.58, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)O
InChIKey: RNMQMBNCCZQTPR-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 457.92, ALogP 1.98, HBA 8, HBD 6, PSA 182.27, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)-c1nc(N)sc1C2.I
InChIKey: PREKDQDLYJZGCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration against Adenosine A1 receptor
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 202.28, ALogP 2.6, HBA 3, HBD 1, PSA 38.91, QED 0.61
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2ccccc12)c1ccc(C#N)nc1
InChIKey: SLDJKNOZEFXLPZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 455.52, ALogP 5.68, HBA 6, HBD 0, PSA 87.52, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2nsc3ccccc23)CC1
InChIKey: KYIHOKVBWAILAC-AATRIKPKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 56.75, QED 0.47
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: XADPOCNZKTWWIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound dose required to inhibit HIV-1 reverse transcriptase enzyme(rRT) activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.49, ALogP 5.2, HBA 5, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: IZPCROSYAJNLQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.82, ALogP 4.56, HBA 5, HBD 0, PSA 70.19, QED 0.45
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1
InChIKey: RSDZJEMJVDJEEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.37, ALogP 4.05, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: QWKLAUCYLYKQHF-IIAWOOMASA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.36, ALogP 0.71, HBA 6, HBD 2, PSA 93.55, QED 0.84
Compound (SMILES): I.Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: SGRDERRCLXMVQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration against Adenosine A1 receptor
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 202.28, ALogP 2.49, HBA 3, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): I.Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: PKJLOKWROSJRTD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration against Adenosine A1 receptor
Measurement: EC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 188.25, ALogP 2.3, HBA 3, HBD 1, PSA 38.91, QED 0.59
Compound (SMILES): NCCCC(NC(=O)c1ccc(OCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: SNIPEOYFUCJJCE-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.43, ALogP 1.84, HBA 7, HBD 4, PSA 147.66, QED 0.42
Compound (SMILES): C=C[C@@H]1[C@@H](O)C[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: JCKMCGRZLQGGCS-IRUUMJFPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against Prostaglandin G/H synthase 1
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 442.68, ALogP 7.01, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C(NCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: QTRCZKVGWHJYRF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.44, ALogP 6.61, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1nc(N2CCC(O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: GIJSSZXEWXNRRC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 539.04, ALogP 5.15, HBA 8, HBD 1, PSA 110.99, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC#CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LFDFDERYUSRWCV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.51, ALogP 2.72, HBA 6, HBD 0, PSA 56.75, QED 0.49
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: ZUKYKNIWXRZXON-YSYXNDDBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 542.73, ALogP 3.41, HBA 7, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): COc1ccccc1C1C(C(=O)OCCN(C)C)=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CN21
InChIKey: GBPBWQGPBSYBOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.47, ALogP 5.84, HBA 7, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): COc1ccc([C@@H]2c3ccccc3[C@H](c3ccc(OC)cc3)[C@H]2C(=O)O)cc1
InChIKey: FZNLSLGOBKSDLA-JKHIJQBDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human ET-A receptor
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.44, ALogP 4.68, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H]1c1ccccc1
InChIKey: XEURUJDIFBUEKG-AERCQKQUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human ET-A receptor
Measurement: Ki = 11222 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.38, ALogP 4.66, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: DYDSFPPSNIDLGG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.91, ALogP 5.19, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccccc1)c1ccc(C#N)cc1
InChIKey: UGQZHVGAYVWKBH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 405.46, ALogP 4.53, HBA 6, HBD 0, PSA 87.52, QED 0.47
Compound (SMILES): Cn1cncc1C(OCc1nc(N2CCC(C(N)=O)CC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: JUYGKHWFFVPZSG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 566.07, ALogP 4.89, HBA 8, HBD 1, PSA 133.85, QED 0.32
Compound (SMILES): NCCCC(NC(=O)c1ccc(SCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: TWMPDTBJNMXLSH-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.51, ALogP 2.13, HBA 8, HBD 5, PSA 164.45, QED 0.31
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2ccccc2-3)CC1
InChIKey: XZWNYGIFEAIRIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4 receptor of guinea pig striatum
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 329.45, ALogP 3.75, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): NCCCC(NC(=O)c1ccc(SCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: XVWYIOMVJJDIKK-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: The apparent Km of compound as a substrate for partially purified mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.5, ALogP 2.55, HBA 7, HBD 4, PSA 138.43, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: TWEGXMUDMUOBQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 413.48, ALogP 5.57, HBA 5, HBD 0, PSA 70.19, QED 0.28
Compound (SMILES): C#C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: ZNNAPEIPLZMQPU-DJLDLDEBSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 236.23, ALogP -0.87, HBA 5, HBD 2, PSA 84.32, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1C1CCC(N2CCN(c3nsc4ccccc34)CC2)CC1
InChIKey: SAUISYWTBAVIOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 432.59, ALogP 4.39, HBA 5, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C(NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: HRUXUGMUUKKNBF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.41, ALogP 6.22, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: UGMOAPLNQIPTAB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.55, ALogP 3.35, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3cccnc23)c1
InChIKey: XFFMOMTYXRNGLF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.52, ALogP 5.68, HBA 6, HBD 0, PSA 87.52, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIKey: QQZYKSKGVSDVOW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.5, ALogP 5.15, HBA 6, HBD 0, PSA 83.86, QED 0.4
Compound (SMILES): CN1CCN(c2cc3c4c(cccc4n2)-c2ccccc2-3)CC1
InChIKey: XTTQFLVFNCITLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tissue.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3cncnc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: FPHXKNOKCOMNSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 560.72, ALogP 3.57, HBA 8, HBD 2, PSA 117.18, QED 0.43
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)NO)c3)C(=O)N3CCCCC3C)ccc2c1
InChIKey: UWBAFPIFAILSMN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 525.63, ALogP 3.84, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): COc1ccc([C@H]2c3ccccc3[C@@H](c3ccccc3)[C@@H]2C(=O)O)cc1
InChIKey: MGYLWKSNZPWGEK-FSSWDIPSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human Endothelin A receptor
Measurement: Ki = 5666 nM (pChEMBL 5.25)
Descriptors: MW 344.41, ALogP 4.67, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): Cn1cncc1C(OCc1nc(N2CCOCC2)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: RTLDRWAPUHCBNP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 525.01, ALogP 5.02, HBA 8, HBD 0, PSA 99.99, QED 0.33
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: YIAXSBNLNLHQBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound dose required to inhibit HIV-1 reverse transcriptase enzyme(rRT) activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.27, ALogP 5.21, HBA 5, HBD 0, PSA 70.19, QED 0.4
Compound (SMILES): CCO[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O
InChIKey: YHZLCQMGFULAEQ-NQMVMOMDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP -0.51, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): NCCCC(N)CF
InChIKey: LMMOQEGDLKSAPW-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 120.17, ALogP 0.02, HBA 2, HBD 2, PSA 52.04, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@H](OC(C)(C)C)O2)c(=O)[nH]c1=O
InChIKey: GDLXJLSRWACTFX-KKZNHRDASA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 0.27, HBA 6, HBD 2, PSA 93.55, QED 0.81
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@H](OCCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: ZTDSDOIIMFFBIT-BFYDXBDKSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.38, ALogP 1.1, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C\CN1CCN(c2nsc3ccccc23)CC1
InChIKey: KYIHOKVBWAILAC-WAYWQWQTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 56.75, QED 0.47
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: TZRLMHNTMLSNAP-BVHINDKJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 485.65, ALogP 2.8, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC1CCCC[C@@H]1O
InChIKey: KJZIHOYWZYDQEJ-BHWOMJMDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.92, ALogP 2.68, HBA 5, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1ccccn1
InChIKey: WJXMHSPYDSGKRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.89, ALogP 2.97, HBA 5, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1CCCO1
InChIKey: NZOKUUUJIFFZKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.89, ALogP 2.55, HBA 5, HBD 2, PSA 76.82, QED 0.65
Compound (SMILES): CN(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DMSQWKBRRNBBJO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human NK1 receptor determined by displacement of [125I]- Substance P from human NK1 receptor in CHO cells
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 451.41, ALogP 6.63, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)N)cc3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: PAUQKVKGXNIALN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 509.63, ALogP 3.68, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)nc1
InChIKey: ZCOVCZOOFBWXSI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 489.46, ALogP 5.43, HBA 7, HBD 0, PSA 96.75, QED 0.34
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)nc1
InChIKey: GTZYFRCYXBCPDJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.91, ALogP 5.19, HBA 6, HBD 0, PSA 87.52, QED 0.41
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: BIAYMPCMEWZNRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.75, ALogP 3.8, HBA 7, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CC(=O)OCCC1CCN(C(=O)C(Cc2nc3ccccc3[nH]2)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
InChIKey: LGCFLYBDLHCGAW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 581.74, ALogP 3.64, HBA 7, HBD 3, PSA 133.49, QED 0.33
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCF)CC2)C1
InChIKey: GEZNEYLXCQEASF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against bovine thrombin
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 510.68, ALogP 1.98, HBA 5, HBD 4, PSA 142.91, QED 0.22
Compound (SMILES): CC1CCN(C(=O)N(Cc2cccc(C(=N)NO)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: GCPPMBSGYIARDA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.61, ALogP 3.69, HBA 5, HBD 4, PSA 125.83, QED 0.24
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)CCCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: FQSFIRPZOHMXRV-OBACSPHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 811, ALogP 4.84, HBA 7, HBD 7, PSA 216.85, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: PEZFXOMZARNMFX-OBACSPHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 811, ALogP 4.84, HBA 7, HBD 7, PSA 216.85, QED 0.06
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCc1cc(C)no1
InChIKey: WBMWOBIZAUXEHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.88, ALogP 2.87, HBA 6, HBD 2, PSA 93.62, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: KWFOXALTHATCKF-PKBTWFAQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 823.01, ALogP 4.98, HBA 7, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1OCCOCCOc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: BALOCXKMXYPXEC-ZEQRLZLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 520.67, ALogP 2.64, HBA 9, HBD 4, PSA 110.67, QED 0.2
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(CCO)CC2)C1
InChIKey: HEZVLCOQNCEDHI-BIAFCPFJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.69, ALogP 3.28, HBA 5, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): CCOc1ccccc1C1C(C(=O)OCCN(C)C)=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CN21
InChIKey: IXHHUENDPWGBBM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 532.49, ALogP 6.23, HBA 7, HBD 0, PSA 54.37, QED 0.38
Compound (SMILES): CC1=C(C(=O)OCCN(C)C)C(c2ccccc2C)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: HOEDNINDIRCVBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.47, ALogP 6.14, HBA 6, HBD 0, PSA 45.14, QED 0.44
Compound (SMILES): CC1=C(C(=O)OCCN(C)C)C(c2ccccc2Cl)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: ZXHYOTVTZJSURW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 522.89, ALogP 6.48, HBA 6, HBD 0, PSA 45.14, QED 0.41
Compound (SMILES): CC1=C(C(=O)OCCN(C)C)C(c2ccccc2F)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: VHKWEWIRNGEUJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 506.43, ALogP 5.97, HBA 6, HBD 0, PSA 45.14, QED 0.45
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2sccc2-3)CC1
InChIKey: UQLASFOWQSFVMZ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 335.48, ALogP 3.81, HBA 4, HBD 0, PSA 19.37, QED 0.67