lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCO[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-GOSISDBHSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-OAHLLOKOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1
InChIKey: PKLONJIIVGGTJL-HNNXBMFYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.55, ALogP 2.85, HBA 7, HBD 4, PSA 138.84, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1
InChIKey: JBDVDZJOAKYYCL-AWEZNQCLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 2.46, HBA 7, HBD 4, PSA 138.84, QED 0.51
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GDBMZVCRSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1
InChIKey: YUJACPUEEGUFHA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.58, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-CYBMUJFWSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-OCCSQVGLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JZOJBOMGNJTZMY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.27, ALogP 1.49, HBA 5, HBD 3, PSA 106.5, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: VBJULRMRDQBSIN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.32, ALogP 2.31, HBA 5, HBD 3, PSA 106.5, QED 0.66
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: NQVSRBQAHLEDFP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: QEYGVZZLTIWTEZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.27, ALogP 1.19, HBA 6, HBD 3, PSA 115.73, QED 0.63
Compound (SMILES): CNc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: FUWKNYZEQAGYBA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.28, ALogP 1.23, HBA 6, HBD 4, PSA 118.53, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: HABRRQSUPGOZTD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.34, ALogP 2, HBA 6, HBD 4, PSA 118.53, QED 0.58
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: LDKHTALMQVJDPD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.38, ALogP 2.54, HBA 6, HBD 4, PSA 118.53, QED 0.59
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIKey: JARCFMKMOFFIGZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 263.28, ALogP -0.23, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: JIJYWPGTRDMEFZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 317.36, ALogP 2.93, HBA 6, HBD 4, PSA 118.53, QED 0.46
Compound (SMILES): CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: IYWBGQMZDRCNAW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 1.25, HBA 6, HBD 3, PSA 109.74, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1
InChIKey: YVNIOYKTDJGJGM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.78, HBA 6, HBD 3, PSA 109.74, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCCC2)n1
InChIKey: YVFNRXBPVWUZRV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.38, ALogP 2.17, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-QSEAXJEQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-SSBOKUKZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIKey: JMZSDACYKDRROH-FMGHJNRGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.81, ALogP 4.57, HBA 4, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-AZSVPQILSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-VMODYCNZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: SZGSXARYIZZWDD-QSEAXJEQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 588.24, ALogP 4.75, HBA 4, HBD 3, PSA 93.78, QED 0.45
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
InChIKey: GZRCWJUTTURNJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 60 mins by time resolved-fluorescent assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 52.07, QED 0.63
Compound (SMILES): CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIKey: JXIZWVBNXZXRKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expressed in baculovirus-SF21 cell system preincubated for 30 mins by time resolved-fluorescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.46, ALogP 4.4, HBA 5, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)C)CC(C)(C)N4)cccc12
InChIKey: GDJKXOLGMVNOGF-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 411.5, ALogP 6.53, HBA 3, HBD 2, PSA 49.41, QED 0.47
Compound (SMILES): CC1(C)C/C(=N\OC(C)(C)C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)N1
InChIKey: RGMOSYPQLNCAFJ-STBIYBPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.91, ALogP 6.88, HBA 3, HBD 2, PSA 49.41, QED 0.43
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)C)CC(C)(C)N4)cccc12
InChIKey: NLDACKJWSTTYSC-MTDXEUNCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 397.47, ALogP 6.14, HBA 3, HBD 2, PSA 49.41, QED 0.52
Compound (SMILES): Cc1c[nH]c2c(-c3c(F)cc4c(c3F)/C(=N/OC(C)(C)CO)CC(C)(C)N4)cccc12
InChIKey: SGSLRJUNARVKFS-RDRPBHBLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.5, ALogP 5.51, HBA 4, HBD 3, PSA 69.64, QED 0.48
Compound (SMILES): CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: IDOKWANEHDNOLY-XHPQRKPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 385.41, ALogP 4.34, HBA 4, HBD 3, PSA 69.64, QED 0.58
Compound (SMILES): CCO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)C1O
InChIKey: NMIXBOUDRDWICA-OOAXWGSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of TNFalpha/IL1beta-stimulated NFkappaB-dependent E-selectin repression by luciferase reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 399.44, ALogP 4.73, HBA 4, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): O=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: SEVHTONQYXGODI-QMMMGPOBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 24 hrs by liquid scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 226.16, ALogP -0.26, HBA 6, HBD 1, PSA 81.42, QED 0.71
Compound (SMILES): C=C1C=CCO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: VZTRXSLJCSNNPV-VIFPVBQESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 24 hrs by liquid scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 224.19, ALogP 0.73, HBA 5, HBD 1, PSA 64.35, QED 0.76
Compound (SMILES): C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(O)nc1=O
InChIKey: UXYOZHSRSIIWTB-FJXKBIBVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 24 hrs by liquid scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 258.2, ALogP -1.11, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: SGJNLUHSLLRODE-OUCADQQQSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 366.49, ALogP 2.47, HBA 5, HBD 3, PSA 100.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1nc(C2CCC2)n[nH]1)c1cnccc1NC1CC2CCC1C2
InChIKey: CWSNZLKGGODPSS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 by functional assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.5, ALogP 2.87, HBA 6, HBD 3, PSA 112.66, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: TYGQNSUHNPKJOA-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 524.57, ALogP 3.61, HBA 6, HBD 0, PSA 93.22, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: BKPXQFIGDXODGX-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 568.62, ALogP 3.62, HBA 7, HBD 0, PSA 102.45, QED 0.23
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: YYTCWUDLORCZAE-IBGZPJMESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase 8 by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 525.56, ALogP 3, HBA 7, HBD 0, PSA 106.11, QED 0.37
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1
InChIKey: YDPWIEQYFRHMKK-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.54, ALogP 2.66, HBA 7, HBD 0, PSA 106.11, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: SVBRVLOFXVNEPG-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 582.65, ALogP 4.01, HBA 7, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: XBDITFWCQVJBBF-VWLOTQADSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 626.7, ALogP 4.03, HBA 8, HBD 0, PSA 111.68, QED 0.17
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: IYOWHFAECQXBOU-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 539.59, ALogP 3.39, HBA 7, HBD 0, PSA 106.11, QED 0.36
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: RVXFIJCZJQLWSY-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.52, ALogP 1.82, HBA 8, HBD 0, PSA 114.7, QED 0.41
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3cccnc3)cc21
InChIKey: QGTNZCUWEMSWQW-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 500.51, ALogP 1.21, HBA 9, HBD 0, PSA 127.59, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
InChIKey: XUUQUFQWQGVYPU-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.54, ALogP 1.6, HBA 9, HBD 0, PSA 127.59, QED 0.39
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: SNETYMFZDXAJJJ-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 560.55, ALogP 3.88, HBA 6, HBD 0, PSA 93.22, QED 0.35
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: YIJAKKNPGYYTDG-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 574.58, ALogP 4.27, HBA 6, HBD 0, PSA 93.22, QED 0.34
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: IPBPQSZVGDLNHE-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 535.5, ALogP 2.1, HBA 8, HBD 0, PSA 114.7, QED 0.39
Compound (SMILES): CNCC[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1.Cl
InChIKey: XFORHSSANNSJHD-PKLMIRHRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 300.79, ALogP 3.94, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): N#Cc1cc(F)c(Cl)cc1O[C@H](CCN)c1ccccc1.O=C(O)C(=O)O
InChIKey: PAHRBTYOMQPLOY-XFULWGLBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 304.75, ALogP 3.82, HBA 3, HBD 1, PSA 59.04, QED 0.91
Compound (SMILES): N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1.O=C(O)C(=O)O
InChIKey: UTNAGBHMGVWHTR-SBSPUUFOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 312.25, ALogP 2.43, HBA 6, HBD 1, PSA 97.96, QED 0.91
Compound (SMILES): Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
InChIKey: XCSRSXRUZPDJHS-UHFFFAOYSA-N
Target: SGLT1 protein (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXI6
Assay: Inhibition of mouse SGLT1 expressed in CHO cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside transport after 60 mins by scintillation counting
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.96, ALogP 5.42, HBA 6, HBD 0, PSA 51.02, QED 0.45
Compound (SMILES): O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F
InChIKey: SQEQQCICFNBUOP-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 533.77, ALogP 5.9, HBA 5, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIKey: BUHNODQEWUMKMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 490.61, ALogP 3.46, HBA 9, HBD 2, PSA 86.22, QED 0.52
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WPTTVJLTNAWYAO-KPOXMGGZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using human N-terminal GST-tagged UBA52 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by coomassie brilliant blue staining-based SDS-PAGE analysis
Measurement: IC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.7, ALogP 6.38, HBA 5, HBD 0, PSA 84.23, QED 0.39
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)cn1
InChIKey: MGJMAZRUTZKUAL-RZUBCFFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.46, ALogP 3.68, HBA 3, HBD 1, PSA 53.43, QED 0.9
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.36, ALogP 3.76, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: AYDXAULLCROVIT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.43, HBA 2, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): C=C(C)CNc1ccc(C(C)C(=O)O)cc1
InChIKey: FPHLBGOJWPEVME-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 219.28, ALogP 2.86, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
InChIKey: VIQSBJOMLQLAKC-ATJXCDBQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of wild type FLAG-tagged PTPN2 (unknown origin) extracted from Escherichia coli BL21 (DE3) by micro-plate reader assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 465.45, ALogP 3.06, HBA 8, HBD 2, PSA 154.57, QED 0.32
Compound (SMILES): CCOc1ccc(/N=C/C=C/c2ccccc2)c(O)c1
InChIKey: NZQXFWBMKVCOLP-PXYULHTISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.33, ALogP 4.21, HBA 3, HBD 1, PSA 41.82, QED 0.82
Compound (SMILES): Cc1ccc(NNC2=C3N=NN=C3C=CC2=O)cc1
InChIKey: DVLOKJMHZLEYCZ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2988 nM (pChEMBL 5.53000020980835)
Descriptors: MW 253.27, ALogP 2.08, HBA 6, HBD 2, PSA 78.21, QED 0.64
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
InChIKey: SEKOTFCHZNXZMM-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.47, ALogP 3.37, HBA 7, HBD 1, PSA 102.66, QED 0.48
Compound (SMILES): CCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: VNRFZHXTMQEXQW-XHDPSFHLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 283.8, ALogP 3, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCN1[C@@H](C)[C@](O)(c2cccc(Cl)c2)OCC1(C)C
InChIKey: XNZHLLAIQAZMMY-BLLLJJGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 297.83, ALogP 3.39, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: GUXXEUUYCAYESJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of PI3K-C2beta
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 432.41, ALogP 5.2, HBA 5, HBD 1, PSA 73.8, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor S5.46A mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IIIHGTMRSVLZBO-NKUVHBIJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to human vasopressin V1b receptor expressed CHO cells after 1 hr by spectrofluorimetry analysis
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1146.36
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to opamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to opamine D5 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 > 29300 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 cells by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-AZSVPQILSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-VMODYCNZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CC(=O)NC[C@H]1CC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn32)CC1
InChIKey: MKMYAVUUMSCFQQ-WKILWMFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.5, ALogP 3.87, HBA 5, HBD 3, PSA 101.1, QED 0.48
Compound (SMILES): CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)CC1
InChIKey: AMCOPXBOIWZWHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.32, HBA 5, HBD 2, PSA 95.55, QED 0.54
Compound (SMILES): COc1cc2c(-c3cc4cccnc4[nH]3)cn(C)c2cc1OC
InChIKey: GZRCWJUTTURNJO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulated MCF7 cells preincubated for 60 mins by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 52.07, QED 0.63