lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1N1C[C@@H](C)N[C@@H](C)C1
InChIKey: OXYJPIGOTKUOGP-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.61, ALogP 3.81, HBA 7, HBD 2, PSA 83.56, QED 0.58
Compound (SMILES): C[C@H](N)Cn1ncc2cc(F)ccc21
InChIKey: ILPBKZWYZJHZAZ-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5-HT from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 193.22, ALogP 1.52, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CCCCCCCCCC/C=C\CCCCCCC(=O)c1ncc(-c2cccnn2)o1
InChIKey: NYVMPQFQHKYLNX-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.62, ALogP 7.74, HBA 5, HBD 0, PSA 68.88, QED 0.14
Compound (SMILES): NCc1c(-c2ccc(Cl)cc2Cl)ccc2nc[nH]c12
InChIKey: GQNQDWHIAYJPSG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.17, ALogP 4, HBA 2, HBD 2, PSA 54.7, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[n+]1ccccn1
InChIKey: ZTBVAUGEIUHTTN-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 367.56, ALogP 6.16, HBA 2, HBD 0, PSA 33.84, QED 0.22
Compound (SMILES): NCCCn1cc(C2=C(c3ccncc3)C(=O)NC2=O)c2ccccc21
InChIKey: LCGYHGVNZOABHL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 1.95, HBA 5, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): CCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: BDSMXKZHSJSCMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 475.81, ALogP 6.65, HBA 6, HBD 0, PSA 61.42, QED 0.28
Compound (SMILES): CCCCCCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: FSKSASIPDUBHDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 517.89, ALogP 7.82, HBA 6, HBD 0, PSA 61.42, QED 0.2
Compound (SMILES): Cc1c(-c2nnnn2C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JIPUQDWOVQCVFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.78, ALogP 6.22, HBA 6, HBD 0, PSA 61.42, QED 0.36
Compound (SMILES): CC(C)(C)c1c/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(CC2CC2)o1
InChIKey: CKGNKIZINTXVRF-XQNSMLJCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 366.38, ALogP 4.55, HBA 3, HBD 0, PSA 47.5, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I
InChIKey: IPVFGAYTKQKGBM-BYPJNBLXSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.09, ALogP -1.27, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2cccc(C(=O)O)c2)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: PZENBQMJWRFIDW-BFZLSIPYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 586.61, ALogP 3.6, HBA 10, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccc(C(=O)O)cc2)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: PORZVKJCJDFVLN-MOUMOIHNSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 586.61, ALogP 3.6, HBA 10, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): Cn1cnc2ccc(-c3ccc(F)cc3F)c(CN)c21
InChIKey: PHVZBRDAIZHXBF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.29, ALogP 2.98, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ccncc2o1
InChIKey: YUKKCNDYUJUINO-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnn(C)n1
InChIKey: KAEIAIUNWWDINA-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 348.54, ALogP 5.43, HBA 5, HBD 0, PSA 60.67, QED 0.23
Compound (SMILES): Cn1cnc2ccc(-c3cc(F)ccc3Cl)c(CN)c21
InChIKey: KZPOMDAQSAQOEK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 289.74, ALogP 3.49, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnnn1C
InChIKey: ILMPLFWNVCKMIT-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 348.54, ALogP 5.43, HBA 5, HBD 0, PSA 60.67, QED 0.23
Compound (SMILES): NCCCn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21
InChIKey: YTBSRIGDMVIWQV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 346.39, ALogP 1.95, HBA 5, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): NCCCn1cc(C2=C(c3ccccn3)C(=O)NC2=O)c2ccccc21
InChIKey: UXOFRVJXABAVMS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.39, ALogP 1.95, HBA 5, HBD 2, PSA 90.01, QED 0.69
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WXNOJNUQZJHCDX-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.59, ALogP 4.47, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: NJZXBYJRTIDCSM-BGYRXZFFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.62, ALogP 4.26, HBA 6, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: RMMZJUYXGJQUAF-KDURUIRLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.59, ALogP 4.35, HBA 5, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: YAZZILVYHPKGFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 461.78, ALogP 6.26, HBA 6, HBD 0, PSA 61.42, QED 0.34
Compound (SMILES): CCCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: XDEXTAYCIQMLQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.76, ALogP 5.87, HBA 6, HBD 0, PSA 61.42, QED 0.38
Compound (SMILES): Cc1c(-c2nnnn2C(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MJMCOPVIGIALOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 447.76, ALogP 6.04, HBA 6, HBD 0, PSA 61.42, QED 0.38
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCCC3C)cc2c(C#Cc2ccsc2)n1
InChIKey: GFPFHIJEQOBAKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.49, ALogP 4.12, HBA 4, HBD 0, PSA 37.61, QED 0.61
Compound (SMILES): CCn1nnnc1-c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: NLTAGXYTRBJPAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.73, ALogP 5.48, HBA 6, HBD 0, PSA 61.42, QED 0.43
Compound (SMILES): Cc1cn2cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2c(C#Cc2ccsc2)n1
InChIKey: FSLBECRQRSQGBO-IYBDPMFKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 379.49, ALogP 3.35, HBA 5, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3C)cc2c(C#Cc2ccsc2)n1
InChIKey: RFHXHTDPWUIDHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.46, ALogP 3.73, HBA 4, HBD 0, PSA 37.61, QED 0.63
Compound (SMILES): CC(C)(C)c1c/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(CC2CC2)s1
InChIKey: JWSSLSZOIXXQPK-XQNSMLJCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 382.45, ALogP 5.02, HBA 3, HBD 0, PSA 34.36, QED 0.73
Compound (SMILES): Cc1cn2cc(C(=O)N3C(C)CCC3C)cc2c(C#Cc2ccsc2)n1
InChIKey: MGKRPTJDOYYMDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.49, ALogP 4.12, HBA 4, HBD 0, PSA 37.61, QED 0.61
Compound (SMILES): Cc1c(C(C)C)o/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: YWQMLWYUZRZKQX-NKFKGCMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 366.38, ALogP 4.68, HBA 3, HBD 0, PSA 47.5, QED 0.79
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCC(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: CXOLOFLJPRWTKH-BFCYAOISSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 510.51, ALogP 1.79, HBA 10, HBD 3, PSA 158.95, QED 0.39
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2C(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: VKXVJRCAUBBWLF-JXBHIWAZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.61, ALogP 3.6, HBA 10, HBD 3, PSA 158.95, QED 0.25
Compound (SMILES): Cn1cnc2ccc(-c3ccc(Cl)cc3Cl)c(CN)c21
InChIKey: FFLGLFHVGKWOKI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.2, ALogP 4.01, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): COc1ccccc1-c1ccc2ncn(C)c2c1CN
InChIKey: QOCISFMKEITFQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.33, ALogP 2.71, HBA 4, HBD 1, PSA 53.07, QED 0.79
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3O)c(CN)c21
InChIKey: GMKNLZLMELNLLX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 253.3, ALogP 2.4, HBA 4, HBD 2, PSA 64.07, QED 0.74
Compound (SMILES): Cc1ccccc1-c1ccc2ncn(C)c2c1CN
InChIKey: VDNPJDSQQLDYDK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 251.33, ALogP 3.01, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: ODTAFLKJYPYWTA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.52, ALogP 4.12, HBA 5, HBD 2, PSA 89.43, QED 0.44
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3C(N)=O)c(CN)c21
InChIKey: NEYKGCLJRAQHPA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.33, ALogP 1.8, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): NCCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: KKXQJJPXDYSZAX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 345.4, ALogP 2.56, HBA 4, HBD 2, PSA 77.12, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(S(N)(=O)=O)ccc2o1
InChIKey: WYMQUJDMERVVKY-UPVQGACJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 583.71, ALogP 2.31, HBA 8, HBD 4, PSA 173.49, QED 0.24
Compound (SMILES): Cc1c(-c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GUGPQXDMATZXEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 419.7, ALogP 5, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): Cc1cn2cc(C(=O)N3CCC(F)(F)C3)cc2c(C#Cc2ccsc2)n1
InChIKey: CIGFJNQHIFYYCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.41, ALogP 3.59, HBA 4, HBD 0, PSA 37.61, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2cc(C(C)(C)C)ccc2o1
InChIKey: UYNKWYCAWNTQDV-BDYUSTAISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 560.74, ALogP 4.96, HBA 6, HBD 3, PSA 113.33, QED 0.29
Compound (SMILES): Cc1cn2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C)cc2c(C#Cc2ccsc2)n1
InChIKey: KRJYCZRCXQGCOL-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.49, ALogP 2.63, HBA 5, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3(C)C)cc2c(C#Cc2ccsc2)n1
InChIKey: LSGDZQUTOALPML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.49, ALogP 4.12, HBA 4, HBD 0, PSA 37.61, QED 0.61
Compound (SMILES): Cc1cn2cc(C(=O)N3C[C@H]4CC[C@@H]3C4)cc2c(C#Cc2ccsc2)n1
InChIKey: YKGBMWVKYXKDSY-FUHWJXTLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.47, ALogP 3.73, HBA 4, HBD 0, PSA 37.61, QED 0.62
Compound (SMILES): CC(C)(C)c1nn(CC2CC2)/c(=N/C(=O)c2cccc(C(F)(F)F)c2)s1
InChIKey: NSEXFUFRRQQQFH-JWGURIENSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.44, ALogP 4.41, HBA 4, HBD 0, PSA 47.25, QED 0.79
Compound (SMILES): Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIKey: FZMKKCQHDROFNI-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR33 (wild radish) 
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.36, ALogP 1.3, HBA 6, HBD 3, PSA 138.35, QED 0.76
Compound (SMILES): NC(=S)N/N=C(/C(=O)c1ccccc1)c1ccccc1
InChIKey: TVKDMYSDDLECSG-GHRIWEEISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.36, ALogP 2.11, HBA 3, HBD 2, PSA 67.48, QED 0.39
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(/C(C)=N\NC(N)=S)cc1
InChIKey: IFFLYNGBOLZAGJ-DUGOVBPYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.44, ALogP 0.8, HBA 4, HBD 4, PSA 100.82, QED 0.37
Compound (SMILES): NNC(N)=S
InChIKey: BRWIZMBXBAOCCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 91.14, ALogP -1.31, HBA 2, HBD 3, PSA 64.07, QED 0.2
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CC(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: CEDXXEDELQTWET-DYBQWQHOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 480.48, ALogP 2.16, HBA 9, HBD 3, PSA 149.72, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CC(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: KPIGRRWPSZSOFW-BFCYAOISSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 558.57, ALogP 1.19, HBA 11, HBD 3, PSA 183.86, QED 0.34
Compound (SMILES): Cn1cnc2c(CN)c(-c3ccccc3)ccc21
InChIKey: TYRQURCDBOQLRH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.31, ALogP 2.7, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3CO)c(CN)c21
InChIKey: GIKCNVZJQANPPZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.33, ALogP 2.19, HBA 4, HBD 2, PSA 64.07, QED 0.76
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3Cl)c(CN)c21
InChIKey: WIRCOVVNLQGZPL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 271.75, ALogP 3.35, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccccc2F)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: LSIQYAKQGGPYFD-JXBHIWAZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 559.6, ALogP 3.62, HBA 9, HBD 3, PSA 124.45, QED 0.28
Compound (SMILES): NCCCn1cc(C2=C(c3ccc4ccccc4n3)C(=O)NC2=O)c2ccccc21
InChIKey: DUWWFMMKHMLCDL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.45, ALogP 3.11, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1cccc(-c2ccco2)c1
InChIKey: LYEHRVKYPJXJSY-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.55, ALogP 3.94, HBA 6, HBD 2, PSA 83.81, QED 0.6
Compound (SMILES): NCCCn1cc(C2=C(c3ccnc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: SIXYDQPMQVRKSK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.45, ALogP 3.11, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1F
InChIKey: AMRSNVKLFBUABO-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.61, ALogP 4.55, HBA 6, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): Cc1cc(Oc2ccccc2Oc2ccccc2)c(CN(C)C)cn1
InChIKey: CRLQFKMWDMUITC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.42, ALogP 5.04, HBA 4, HBD 0, PSA 34.59, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIKey: GDMSYEKYXAWLNM-ZEQRLZLVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 504.63, ALogP 3.66, HBA 6, HBD 3, PSA 113.33, QED 0.34
Compound (SMILES): CCc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: QDRFAUOLFFWPBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 532.27, ALogP 6.94, HBA 6, HBD 0, PSA 61.42, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: NLXIOLKMPAPISS-PMACEKPBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 524.57, ALogP 4.1, HBA 9, HBD 2, PSA 153.63, QED 0.23
Compound (SMILES): Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: STCYQGMPJYRSFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.44, ALogP 3.45, HBA 4, HBD 0, PSA 40.85, QED 0.56
Compound (SMILES): Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2ccsc2)n1
InChIKey: SVZUWWWSKWCPJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.47, ALogP 2.49, HBA 5, HBD 0, PSA 40.85, QED 0.62
Compound (SMILES): Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2cccc(F)c2)n1
InChIKey: MJKZXULVVQVVJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.44, ALogP 2.57, HBA 4, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): NC(=S)N/N=C(\c1ccccc1)C(O)c1ccccc1
InChIKey: NQMPWEKCZLDWMK-GHRIWEEISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 285.37, ALogP 1.96, HBA 3, HBD 3, PSA 70.64, QED 0.46
Compound (SMILES): C/C(=N/NC(N)=S)c1cccs1
InChIKey: PJVHAJJEMJNPHN-UITAMQMPSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 199.3, ALogP 1.31, HBA 3, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): C/C(=N/NC(N)=S)c1cccnc1
InChIKey: PFDWFNDHRREIDD-WDZFZDKYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 194.26, ALogP 0.64, HBA 3, HBD 2, PSA 63.3, QED 0.41
Compound (SMILES): COc1ccc(C/C(C)=N\NC(N)=S)cc1
InChIKey: DFAFQDRMJFXEKJ-JYRVWZFOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 237.33, ALogP 1.45, HBA 3, HBD 2, PSA 59.64, QED 0.47
Compound (SMILES): C/C(CCc1ccc(O)cc1)=N/NC(N)=S
InChIKey: MOEKCSYKLBVRDB-JYRVWZFOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 237.33, ALogP 1.53, HBA 3, HBD 3, PSA 70.64, QED 0.42
Compound (SMILES): C/C(=N/NC(N)=S)c1cnccn1
InChIKey: LNRWBLGPWCJQEM-WZUFQYTHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 195.25, ALogP 0.03, HBA 4, HBD 2, PSA 76.19, QED 0.4
Compound (SMILES): NC(=O)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: SFECPFRNSUQPBG-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 258.28, ALogP 1.32, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: JVNMAWUFJWCBRZ-BFCYAOISSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 526.58, ALogP 2.51, HBA 10, HBD 3, PSA 149.72, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC2CC2C(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: JLXAJFWWICDKEI-XSJLZPSDSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 549.59, ALogP 2, HBA 10, HBD 4, PSA 161.75, QED 0.29
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC2CC2C(=O)O)CC2CC2C(=O)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: PGBAQQIEZSLTMC-NHJNIJSKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 647.69, ALogP 2.43, HBA 11, HBD 4, PSA 190.26, QED 0.21
Compound (SMILES): NCCCn1cc(C2=C(c3ccc4ccccc4c3)C(=O)NC2=O)c2ccccc21
InChIKey: UGULOSBJCMBNGM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.46, ALogP 3.71, HBA 4, HBD 2, PSA 77.12, QED 0.51
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cccs2)cc1Cl
InChIKey: ABYKBPANWQPQAC-IYBDPMFKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.07, ALogP 5.06, HBA 6, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): NCCCn1cc(C2=C(c3cccc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JZXYJXVDOJINHT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.46, ALogP 3.71, HBA 4, HBD 2, PSA 77.12, QED 0.51
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1
InChIKey: AIBJZSMLYKTKIK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 320.39, ALogP 4.69, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): COc1ccc(N2C[C@@H](C)N[C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2ccc(C)o2)cc1
InChIKey: CBXAVILHOBZVOY-CALCHBBNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR1a by FLIPR assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.58, ALogP 4.25, HBA 6, HBD 2, PSA 83.81, QED 0.58
Compound (SMILES): CCc1c(-c2nnnn2C2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZMGHKGRNSCCJAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 487.82, ALogP 6.83, HBA 6, HBD 0, PSA 61.42, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: KDFFVZAWFLBDPT-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.4, ALogP 4, HBA 7, HBD 1, PSA 107.46, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: VJKUHFCRWLXJJW-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.39, ALogP 3.45, HBA 7, HBD 1, PSA 107.46, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CSOOXDXAJXMTRR-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.43, ALogP 3.82, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2ccsc2)n1
InChIKey: JKHNIBFHWMXMRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.43, ALogP 2.58, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): Cc1cn2cc(C(=O)N3CCN(C)CC3)cc2c(C#Cc2ccccc2F)n1
InChIKey: JAEDFBQWCPEFSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.44, ALogP 2.57, HBA 4, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2cccc(F)c2)n1
InChIKey: HRPPJINZUHXDRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.39, ALogP 2.65, HBA 4, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: WOVCIYDTMVKXAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 413.4, ALogP 3.53, HBA 4, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(Br)cc1
InChIKey: OKNJXRBJRXAECS-SDQBBNPISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.17, ALogP 2.01, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(C(C)C)cc1
InChIKey: DPVICKOKIKJHIY-ZROIWOOFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.36, ALogP 2.37, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): COc1ccc(/C(C)=N\NC(N)=S)cc1
InChIKey: JPXKIPVPEBSPLT-GHXNOFRVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 223.3, ALogP 1.25, HBA 3, HBD 2, PSA 59.64, QED 0.46
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(O)cc1O
InChIKey: JPXZIJSSSDPDTE-WZUFQYTHSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 225.27, ALogP 0.66, HBA 4, HBD 4, PSA 90.87, QED 0.34
Compound (SMILES): C/C(=N/NC(N)=S)c1c(O)cc(O)cc1O
InChIKey: RFXZNFBIYHMCIU-WCIBSUBMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 241.27, ALogP 0.36, HBA 5, HBD 5, PSA 111.1, QED 0.29
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(F)cc1
InChIKey: JBOMIBNEKCISGH-SDQBBNPISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 211.26, ALogP 1.38, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.Cl
InChIKey: VYXSBFYARXAAKO-WTKGSRSZSA-N
Target: Multidrug resistance protein MdtK (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P37340
Assay: Binding affinity to purified detergent-solubilized Escherichia coli K-12 multidrug efflux protein YdhE by equilibrium dialysis method
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.56, ALogP 6.35, HBA 5, HBD 1, PSA 63.83, QED 0.28
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC(O)CO)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: SNOTUXWEPGJJLA-LITLIFGDSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 542.62, ALogP 1.77, HBA 11, HBD 4, PSA 152.88, QED 0.3
Compound (SMILES): CN1C(=O)C(c2c[nH]c3ccc(Br)cc23)=C(c2cn(CCCN)c3ccccc23)C1=O
InChIKey: TVRYIMJKOGUUPN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.36, ALogP 4.14, HBA 4, HBD 2, PSA 84.12, QED 0.42
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CC(C)O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: SFFJHDNMDOHMNV-HSFLTVILSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 558.62, ALogP 1.48, HBA 11, HBD 3, PSA 166.79, QED 0.35
Compound (SMILES): NCc1c(-c2ccccc2)ccc2nc[nH]c12
InChIKey: IYXQHXUCPDCZDQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 223.28, ALogP 2.69, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): Cn1cnc2ccc(-c3ccccc3)c(CN)c21
InChIKey: SLVXBXBDZKPNGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 237.31, ALogP 2.7, HBA 3, HBD 1, PSA 43.84, QED 0.74
Compound (SMILES): NCc1ccccc1-c1ccccc1
InChIKey: YHXKXVFQHWJYOD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 183.25, ALogP 2.81, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DDEAQRJFTUILFK-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.61, ALogP 5.34, HBA 6, HBD 2, PSA 89.43, QED 0.28
Compound (SMILES): NCCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FIYFOWGFMQUCQZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta using freshly stock solution of compound
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 401.49, ALogP 3.77, HBA 5, HBD 2, PSA 77.12, QED 0.5
Compound (SMILES): CCCc1ccccc1Oc1cc(C)ncc1CN(C)C
InChIKey: JZCIRLJPOBBVMR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.4, ALogP 4.2, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCc1ccccc1Oc1cc(C)ncc1CNC
InChIKey: IKZQDEYILGZICZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.38, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): Cc1c(-c2nnnn2C2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: MEAGGFLTHNHAIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of cannabinoid CB1 receptor in Sprague-Dawley rat brain
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 546.3, ALogP 7.47, HBA 6, HBD 0, PSA 61.42, QED 0.25
Compound (SMILES): Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1
InChIKey: QMRGFFVBWTXOKS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 284.4, ALogP 4.37, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cn2cc(C(=O)N3CCOCC3)cc2c(C#Cc2ccccc2F)n1
InChIKey: ZRSAWCDQLNQOMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.39, ALogP 2.65, HBA 4, HBD 0, PSA 46.84, QED 0.62
Compound (SMILES): Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2ccsc2)n1
InChIKey: JSWWVKVEIOUATR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.43, ALogP 3.34, HBA 4, HBD 0, PSA 37.61, QED 0.64
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(O)cc1
InChIKey: BIEMWXMGBNTEMI-WDZFZDKYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 209.27, ALogP 0.95, HBA 3, HBD 3, PSA 70.64, QED 0.39
Compound (SMILES): C/C(=N/NC(N)=S)c1ccc(C)cc1
InChIKey: CLXMWTWYQLEKAI-WQLSENKSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 207.3, ALogP 1.55, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): C/C(=N/NC(N)=S)c1ccccc1
InChIKey: JMULZUQMMLAALR-XFFZJAGNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 193.28, ALogP 1.24, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): O=C(CCNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: IMPXWEUBKJOKBW-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: YDGHLKGMRRJCDM-FHWLQOOXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 561.69, ALogP 0.28, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
InChIKey: IPPNVYBOLRDOBW-JANGERMGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 453.89, ALogP 3.87, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CN1C(=O)C(c2ccccc2)=C(c2cn(CCCN)c3ccccc23)C1=O
InChIKey: RLUKSBBRGCRSPS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 359.43, ALogP 2.9, HBA 4, HBD 1, PSA 68.33, QED 0.71
Compound (SMILES): CN1C(=O)C(c2csc3ccccc23)=C(c2cn(CCCN)c3ccccc23)C1=O
InChIKey: RHDKBDOYUCAHHU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 415.52, ALogP 4.11, HBA 5, HBD 1, PSA 68.33, QED 0.5
Compound (SMILES): CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC2CC2C(=O)OCC)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21
InChIKey: YPZFZMLNDLGKFF-YTFZYCFFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor assessed as platelet aggregation by washed platelet assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 577.64, ALogP 2.48, HBA 11, HBD 3, PSA 150.75, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: ZYTKATDUSQSLFA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CaMK2delta
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 484.56, ALogP 4.6, HBA 5, HBD 3, PSA 105.22, QED 0.27