lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccccc2)CC1
InChIKey: PWILLHBMQVNGKL-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 405.54, ALogP 3.3, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCC(c2ccc(F)cc2)CC1
InChIKey: IIAXFKCBZXVXLS-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.53, ALogP 3.44, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1
InChIKey: YIGZXFZQVJODJZ-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 437.56, ALogP 3.75, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1cccc(C)c1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1
InChIKey: WNGSOOVIBSTHHG-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 433.6, ALogP 3.92, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CC2CCC(C1)C2c1ccccc1
InChIKey: IYSMJBGHLSXASL-QOQGVKGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOP receptor expressed in CHO-K1 cells after 45 mins by scintillation proximity assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 431.58, ALogP 3.55, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccccc1
InChIKey: PTVDTLVLQXSSEC-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human recombinant His6-tagged NAAA expressed in HEK293 cells using 10-cis-heptadecenoylethanolamide as substrate after 30 mins by UPLC/MS analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 291.35, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCc1ccccc1
InChIKey: RLTDEWWYJHNCEU-WCBMZHEXSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 235.24, ALogP 1.23, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC(C)(C)C
InChIKey: ZITVZMOAHYMMJY-NTSWFWBYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 201.22, ALogP 0.82, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2sccc23)cc1
InChIKey: WRPOPKKINJVHKF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human sigma 1-type opioid receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 299.44, ALogP 3.81, HBA 3, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): N#CC1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FCPLEHUDSKEWJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human sigma 1-type opioid receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 324.45, ALogP 3.7, HBA 4, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 497.57, ALogP 3.4, HBA 6, HBD 4, PSA 145.69, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: XXXYUGWOUJSRGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 434.5, ALogP 5.76, HBA 4, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: VMANFLQBPGTNHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: YLQZACBCJBUTDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 398.47, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: ICEFWVJUDOWXTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BQZARCIQCQXWNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 452.44, ALogP 5.63, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1cnc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH]1
InChIKey: GMVNSGUKXHWVSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KMSKKYBHDQYHMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: IIZZQZANQFYVIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.47, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)c[nH]1
InChIKey: VHCKBVYAKAYQCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2[nH]cnc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: WEBMPRYNVSZEAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: IXUDEFMPPSTAGQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SBHODUNGGJKTHR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 5.24, HBA 5, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GTYGXABMOCTPEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 452.44, ALogP 5.63, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1ccc(-c2ncc(CN3CCOCC3)s2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: FPCRNQDPAAFAKL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 500.62, ALogP 5.18, HBA 7, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): Cc1ccc(-c2nccs2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHBQBIRMGCWSED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.49, ALogP 5.34, HBA 5, HBD 1, PSA 64.11, QED 0.47
Compound (SMILES): Cc1ccc(-c2ccccn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: GWEVEYFNCPGBAA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KIMWGVLICFOIOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.46, ALogP 5.28, HBA 4, HBD 1, PSA 64.11, QED 0.48
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: CCCSWRIKNOQGJG-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using 7-benzyloxy-4-trifluoromethylcoumarin as substrate after 20 mins by fluorescence detection assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 614.82, ALogP 4.98, HBA 6, HBD 2, PSA 93.68, QED 0.32
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIKey: LMPHOXYGKFAVAU-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 626.83, ALogP 4.41, HBA 6, HBD 2, PSA 97.35, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1
InChIKey: WGJMVERMPFJOTM-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 615.8, ALogP 5.55, HBA 6, HBD 2, PSA 94.22, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2C2(CCN(C(=O)N[C@H](Cc3csc4ccccc34)C(=O)N3CCC(N4CCCCC4)CC3)CC2)N1
InChIKey: JQBAIBGWHDJVCY-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 614.82, ALogP 5.13, HBA 5, HBD 3, PSA 97.02, QED 0.37
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cncc(S(C)(=O)=O)c3)cn2n1
InChIKey: RCRCKEODQLBHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.36, ALogP 1.15, HBA 7, HBD 1, PSA 106.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: NEEIFTJBPMCSFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.32, ALogP 0.78, HBA 7, HBD 1, PSA 103.24, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(N)nn3c2)c1
InChIKey: YKJGGEMOMSRCDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): CNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: MMOOFFFQYJLTLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.47, ALogP 1.62, HBA 7, HBD 3, PSA 130.38, QED 0.61
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)N4CCOCC4)nn3c2)c1
InChIKey: FJZKJQJIGHGNOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.53, ALogP 1.73, HBA 8, HBD 2, PSA 130.82, QED 0.61
Compound (SMILES): CN(C)CCNC(=O)Nc1nc2ccc(-c3cncc(S(=O)(=O)NC(C)(C)C)c3)cn2n1
InChIKey: CBUZETZEKQQXJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.56, ALogP 1.55, HBA 8, HBD 3, PSA 133.62, QED 0.49
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCCN4CCOCC4)nn3c2)c1
InChIKey: YYWXBLUOZOOXDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human HL60 cell lysate by kinobead assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 502.6, ALogP 1.32, HBA 9, HBD 3, PSA 142.85, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1
InChIKey: YNZFFALZMRAPHQ-VCOUNFBDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 376.58, ALogP 5.66, HBA 3, HBD 3, PSA 60.69, QED 0.46
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: VCYQENLVFRTJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.61, ALogP 5.22, HBA 6, HBD 2, PSA 120.4, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UBUFVRJUGFJQSI-PPJSLLJVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 653.82, ALogP 3.61, HBA 8, HBD 4, PSA 131.17, QED 0.19
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-ZTHIAPAOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: FVQSSYMRZKLFDR-QRCSZXLUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 614.74, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: QZHBYNSSDLTCRG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 197.28 nM (pChEMBL 6.710000038146973)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): NCC(O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: WNPNNLQNNJQYFA-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 169.18, ALogP 0.09, HBA 4, HBD 4, PSA 86.71, QED 0.47
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: LBOPECYONBDFEM-MERQFXBCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCAMCDZPALUJIJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of Mab 12G5 binding to CXCR4 V99A mutant expressed in HEK293 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIKey: QULBVRZTKPQGCR-SBSPUUFOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O
InChIKey: FWMLYVACGDQRFU-XGYIHCQZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists of NPY-Y2: cell-based high-throughput dose response assay for potentiators or agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1539 (Screening assay (NPY-Y2 potentiators or agonists).), 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 34827 nM (pChEMBL 4.460000038146973)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: AJZJIYUOOJLBAU-VJOCCTOCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.46, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): O.O=C(O)C(O)C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: KJJRKCWDAHTVRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.COCCc1ccc(OC[C@H](O)CNC(C)C)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YGULWPYYGQCFMP-XZPBZCASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMPRDSPPYMZQBT-QZQJNTOXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: FFYMSFGBEJMSFP-ZOEDVAEJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: DMBKHRMAGYYBJM-JAXOOIEVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: DUIFOMJYEIAMGH-RNSMDNJLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 167.21, ALogP 0.77, HBA 3, HBD 3, PSA 66.48, QED 0.61
Compound (SMILES): Cc1ccsc1/C=C\C1=NCCCN1C.O=C(O)C(O)C(O)C(=O)O
InChIKey: GGXQONWGCAQGNA-MKWAYWHRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.34, ALogP 2.8, HBA 3, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CN1CCCN=C1/C=C\c1cccs1.O=C(O)C(O)C(O)C(=O)O
InChIKey: VWRCYAZJKNPEQR-YSMBQZINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 206.31, ALogP 2.5, HBA 3, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: DVDLZLUKYIFIOR-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HipK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.4, ALogP 3.08, HBA 7, HBD 2, PSA 100.04, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2cnn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: FQGPBKNLANMDDC-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HipK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1cnc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: SYFFUKLBOFFLLY-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HipK2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.39, ALogP 2.47, HBA 8, HBD 2, PSA 112.93, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1
InChIKey: LGAQZKSRZOPELW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 416.49, ALogP 2.87, HBA 8, HBD 2, PSA 103.28, QED 0.45
Compound (SMILES): CC(=O)N(C)c1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: LEBFBYRNCKITGV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha in human HCT116 cells assessed as decrease in AKT phosphorylation at S129 residue after 3 to 24 hrs by Western blot analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.43, ALogP 3.1, HBA 7, HBD 1, PSA 91.25, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIKey: UZZGMJZTCZOSGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 371.4, ALogP 3.28, HBA 6, HBD 3, PSA 110.9, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCC(=O)O
InChIKey: FXZDYVDTIVZZCX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.47, ALogP 3.23, HBA 8, HBD 3, PSA 137.34, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1ccccc1)=C1/C(=O)OC(CO)C1=O
InChIKey: ZNJYVLMQVAYAFG-LCUIJRPUSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.66, ALogP 6, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: OEECGLYZTWBFHW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(Cl)c1)=C1C(=O)OC(CO)C1=O
InChIKey: ZEJLCQTUIKYPOY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(F)c1)=C1C(=O)OC(CO)C1=O
InChIKey: GHNKILNIEXMJQB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(O)c1)=C1C(=O)OC(CO)C1=O
InChIKey: SJQLNZBCIVLZCU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(OC)c1)=C1C(=O)OC(CO)C1=O
InChIKey: JJTRQPFRSASSFK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1cccc(N(C)C)c1)=C1C(=O)OC(CO)C1=O
InChIKey: WURFZCKCJCNQJQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: CYVQANHKEPNOJM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(Cl)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YOAMEUWFKXXKAI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(F)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: YFJHTLXIJGZIKC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(O)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: MNNMCDOZYMPKIW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(OC)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: GCVAIVIHGPRFBK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccc(N(C)C)cc1)=C1C(=O)OC(CO)C1=O
InChIKey: OUEUCFSTVBXIEQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1C)=C1C(=O)OC(CO)C1=O
InChIKey: MXDGGQCDRJPWFE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1Cl)=C1C(=O)OC(CO)C1=O
InChIKey: LMHWQIYQRWPTSH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.1, ALogP 6.65, HBA 5, HBD 2, PSA 75.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1F)=C1C(=O)OC(CO)C1=O
InChIKey: AHCPTFZLRYCIQU-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 475.65, ALogP 6.14, HBA 5, HBD 2, PSA 75.63, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1O)=C1C(=O)OC(CO)C1=O
InChIKey: YXOQBEDZYUTFGI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.65, ALogP 5.7, HBA 6, HBD 3, PSA 95.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1OC)=C1C(=O)OC(CO)C1=O
InChIKey: YKDAGORLJXJUPV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 6.01, HBA 6, HBD 2, PSA 84.86, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(NCc1ccccc1N(C)C)=C1C(=O)OC(CO)C1=O
InChIKey: XYFKHXMRFZPURY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.72, ALogP 6.06, HBA 6, HBD 2, PSA 78.87, QED 0.1
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(c3ccccc3)C2)C1c1ccccc1
InChIKey: CPUFPLQEEWPFPE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.84, HBA 5, HBD 1, PSA 79.35, QED 0.91
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CN(C(=O)c3ccccc3)C2)C1c1ccccc1
InChIKey: LUTHMPIDKXKDPE-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as inhibition of 3[H]-D-Aspartate uptake after 6 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 2.47, HBA 5, HBD 1, PSA 96.42, QED 0.87
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccn3nc(Nc4ccccc4)nc23)c1
InChIKey: WDNHLKQUQTYIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccccc4)nc23)cc1
InChIKey: XLCDCOGTVWLGOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.43, ALogP 3.54, HBA 6, HBD 1, PSA 76.36, QED 0.6
Compound (SMILES): COc1ccccc1Nc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cccn2n1
InChIKey: FTQMDBNOBLWTEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 9999 nM (pChEMBL 5)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1cccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)c1
InChIKey: TYNLXQIQTDHRRN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: JQINQDGMMPSNCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.46, ALogP 3.55, HBA 7, HBD 1, PSA 85.59, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(S(C)(=O)=O)c4)nc23)cc1
InChIKey: HNQDVIYDZGTLTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1
InChIKey: WSPIZPODLJKULH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 442.52, ALogP 2.95, HBA 8, HBD 1, PSA 110.5, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCOCC5)c4)nc23)cc1
InChIKey: KCFIWVSFAVCRGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIKey: UUVZHZJBZYONMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.54, ALogP 3.38, HBA 8, HBD 1, PSA 88.83, QED 0.5
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cc2)CC1
InChIKey: OJYGBLKQPJSZIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 462.58, ALogP 3.3, HBA 8, HBD 1, PSA 82.84, QED 0.49
Compound (SMILES): CN1CCN(Cc2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: YWMLURLUTWNCDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 476.61, ALogP 3.29, HBA 8, HBD 1, PSA 82.84, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(CN5CCS(=O)(=O)CC5)c4)nc23)cc1
InChIKey: XHYSVEHSAPSKSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 511.63, ALogP 2.77, HBA 9, HBD 1, PSA 113.74, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCC(N6CCOCC6)CC5)c4)nc23)cc1
InChIKey: GYQHHRDRGBGZKH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.67, ALogP 3.84, HBA 9, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): CN1CCN(C2CCN(c3cccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)c3)CC2)CC1
InChIKey: AOZVGWQFXBDXCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 545.71, ALogP 3.76, HBA 9, HBD 1, PSA 86.08, QED 0.39
Compound (SMILES): CN1CCC(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1
InChIKey: QVEWCURGCSBRER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 expressed in baculovirus using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate preincubated for 1 hr measured after 20 mins by time resolved fluorescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.6, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1
InChIKey: ZTWLETHVLGNRKG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 490.63, ALogP 4.07, HBA 8, HBD 1, PSA 82.84, QED 0.44
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1
InChIKey: QYLHIQHJHCIUAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 208.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.48, ALogP 4.91, HBA 6, HBD 1, PSA 48.7, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)c2)CC1
InChIKey: DRBLSGJGTGHHCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Enzyme Assay: The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.
Measurement: IC50 = 494.04 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.48, ALogP 4.03, HBA 6, HBD 1, PSA 48.7, QED 0.56
Compound (SMILES): CN1CCN(c2cccc(Nc3nc4c(-c5ccc(P(C)(C)=O)cc5)cccn4n3)c2)CC1
InChIKey: NIPWBXDGHVSIOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF-1 cells using GM-CSF pretreated for 1 hr prior to GM-CSF addition measured after 5 hrs by FRET based GeneBLAzer assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 460.52, ALogP 4.14, HBA 7, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]21
InChIKey: SEVLDDAIFKZMCD-OYTPZHDJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]21
InChIKey: SEVLDDAIFKZMCD-JTKSJCOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 364.53, ALogP 3.81, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): OC[C@H]1[C@H]2CN(Cc3ccccc3)[C@H](c3ccccc3)[C@H]2[C@@H]1N1CCCC1
InChIKey: RSLYNHHGHMPLKL-OYTPZHDJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 362.52, ALogP 3.56, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): OC[C@@H]1[C@@H]2CN(Cc3ccccc3)[C@@H](c3ccccc3)[C@@H]2[C@H]1N1CCCC1
InChIKey: RSLYNHHGHMPLKL-JTKSJCOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 362.52, ALogP 3.56, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): CCN(CC)[C@@H]1[C@@H](CO)[C@H]2CN(Cc3ccccc3)[C@H](C)[C@H]21
InChIKey: QGKCXGBLQBZVNB-IQZDNPOKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 302.46, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCN(CC)[C@H]1[C@H](CO)[C@@H]2CN(Cc3ccccc3)[C@@H](C)[C@@H]21
InChIKey: QGKCXGBLQBZVNB-UJCHZGTJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 302.46, ALogP 2.46, HBA 3, HBD 1, PSA 26.71, QED 0.87