lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
InChIKey: GKTQBPYMIGXPKG-JVVVGQRLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 423.52, ALogP 1.71, HBA 8, HBD 0, PSA 72.6, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5C(F)(F)F)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: IOTRJIZEQHVEOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-AEKIIXOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonistic efficacy at rat mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: BVWSIHNUHWGLEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: HLTWCJCIPYYETO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: WUMIJQZPHGJALC-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.46, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(OC)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: UAXKZWUMGLHFAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DZOZBHZWCFMSKH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Binding affinity to MMP8
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 455.96, ALogP 4.39, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-WTQRLHSKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CCn1c2ccccc2c2cc(NC(P(=O)(O)O)P(=O)(O)O)ccc21
InChIKey: FOIJEVZWWJSXFM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 384.27, ALogP 2.87, HBA 4, HBD 5, PSA 132.02, QED 0.43
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UITITPRUOJYYPF-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 600.87, ALogP 2.56, HBA 9, HBD 4, PSA 125.19, QED 0.24
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YUOKEETUCXPRGI-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 600.87, ALogP 2.7, HBA 9, HBD 4, PSA 125.19, QED 0.25
Compound (SMILES): CC(=O)NC(C)(C)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: LBJKDVWECYXKJZ-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.77, ALogP 5.5, HBA 7, HBD 2, PSA 90.46, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: RLXWTYPPMJNURK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KBKMBTRVTSCGHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KLZIJMXVBVGSNF-VXKWHMMOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.58, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCC(N)(CC)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OHOGGIZZDHRWBN-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.79, ALogP 6.1, HBA 7, HBD 2, PSA 87.38, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CC(=O)Nc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: VGQQNYGQHGACFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: RKMMJWDZCDSCHI-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.43, ALogP 4.55, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(OC)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: TWNLJNRWYREDIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PYZMHDHWCBNNIV-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 384.85, ALogP 0.14, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UUDKVUOONJCNHM-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 398.88, ALogP 0.53, HBA 9, HBD 4, PSA 125.19, QED 0.54
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UJZLLTCIXYYLAN-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 586.84, ALogP 2.31, HBA 9, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5OC)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FHVPRDYQIAZXMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SBQDAHCQAHFDOM-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 410.89, ALogP 0.67, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5C(F)(F)F)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VSKYJNJABJKLAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)C2CCC2)CN2CCC1CC2
InChIKey: MTAUYQIIHXMBJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonism at muscarinic M2 receptor in isolated guinea pig urinary bladder
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 325.45, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21
InChIKey: OQMLSKSSPKAKJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against PDE4B by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 314.33, ALogP 1.98, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: XVLVHGFDOYQUOJ-RCZVLFRGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.53, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Cc1ccccc1[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZULFGFRHZXXKQ-ZEQKJWHPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-JPRYDEJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonistic efficacy at rat mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: USHRPXXEHVORLX-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.96, ALogP 1.87, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5Cl)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: CIEOLLDIUUWRAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: XQBUMQMRPGEFTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C#N)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: AUMGXDRTMXHQMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: YSBFLLZNALVODA-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cell membranes using SPC99-Lon as substrate assessed as formation of amyloid beta 40 after 1 hr by electrochemiluminescence-based immunoassay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: AZMGORPHNMBVBU-KSVNGYGVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 474.97, ALogP 2.01, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: QMECXENLVJOBDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-XZOQPEGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: IRNUNBGDMONGTC-GRXQJBFDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 489, ALogP 2.26, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-IETPPXJMSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-WIOPSUGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: MCFKNUKIBRIAQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: FSSQCANEVVTLQF-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 1 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A953
Assay: Inhibitory activity against FabB from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.55, ALogP 6.55, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: IVFQLODLQLXPMQ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 1 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A953
Assay: Inhibitory activity against FabB from Escherichia coli ANSI
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.57, ALogP 6.94, HBA 3, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(Cl)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FBMNTUOAGVOQKV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21
InChIKey: XZBHQISWFMCUHI-QGZVFWFLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effect on [35S]GTP-gamma-S binding to human CB2 receptor
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 362.47, ALogP 4.68, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21
InChIKey: XEPYXSNMTYAXLO-GOSISDBHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Displacement of [alpha-32P]GTP from recombinant HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.41, ALogP 4.26, HBA 4, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): CCCCCCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: PUIPOGMHHGKFAG-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 352.41, ALogP 4.15, HBA 4, HBD 2, PSA 85.22, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: HYMVDRPLNPGRAA-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 448.94, ALogP 1.48, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: ZDMPIRIBTNKPIS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.21, ALogP 3.17, HBA 4, HBD 2, PSA 71.34, QED 0.49
Compound (SMILES): CCCCCCC/C=C/CCCCCCCCC1OCC(COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-HRNDJLQDSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61794
Assay: Activity at LPA1 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIKey: NNWLPFQBLCNFON-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by fluorescent deacetylase assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 332.77, ALogP 2.51, HBA 4, HBD 2, PSA 71.34, QED 0.5
Compound (SMILES): COc1cc(Nc2nccc(-c3cc4ccccc4s3)n2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: MRDGEZUUEBHTNO-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.67, ALogP 5.81, HBA 7, HBD 1, PSA 70.59, QED 0.35
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: RJXLKDFSBJOHBM-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.69, ALogP 4.96, HBA 7, HBD 2, PSA 81.59, QED 0.4
Compound (SMILES): Cc1cc(-c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2)c(F)cc1F
InChIKey: AIIFWEAZXJDTSZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 12280 nM (pChEMBL 4.909999847412109)
Descriptors: MW 408.23, ALogP 2.48, HBA 3, HBD 5, PSA 135.29, QED 0.48
Compound (SMILES): CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
InChIKey: QKIWQBLNTSQOLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 395.44, ALogP 3.42, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
InChIKey: NHJFEXZXSCFYRX-PCLIKHOPSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 356.43, ALogP 4.85, HBA 5, HBD 0, PSA 52.3, QED 0.38
Compound (SMILES): COCCCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: GTOXTYNPQZEAIY-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK complex isolated from HeLa cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.69, ALogP 5.23, HBA 7, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: UVQLPCJQNUCWNY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=C1NCN(CCc2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: QYDCMTRUYZGQLR-DQEYMECFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.6, ALogP 4.18, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C#N)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KZPFLNKFNJQZAA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(Cl)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: FZKRWJLOBPSPCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from Adenosine A2A receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-OCRCMMMQSA-M
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-XHYZWKIJSA-M
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of lysophospholipase D autotaxin
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2CF)o1
InChIKey: BROXHXHLPMAVTJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 220.2, ALogP 3.11, HBA 2, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3o2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: JBMUJPIOBHXTBM-KCMFSSCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against CYP2C9
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 825.28, ALogP 5.26, HBA 11, HBD 4, PSA 166.43, QED 0.12
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]c(-c2ccccc2)n1
InChIKey: FBXNYCPVKALBHC-GDNBJRDFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OCCCCO)ccc2o1
InChIKey: CZOMEDQNPBKSPG-XSMVLQQNSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Binding affinity to activated protein C
Measurement: Ki > 21500 nM (pChEMBL 4.668000221252441)
Descriptors: MW 551.64, ALogP 3.64, HBA 8, HBD 3, PSA 151.63, QED 0.13
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCOCC4)c23)c1
InChIKey: UKFYOXMBPXQXJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.04, ALogP 4.69, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c1
InChIKey: BTKHYUXUOJGROG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487, ALogP 4.92, HBA 8, HBD 1, PSA 77.97, QED 0.4
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: IXHFUNSVBJAYHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for rat 5HT1B receptor
Measurement: Ki = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Sc1ccccc1
InChIKey: XQCFHDCUVOOGPX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Mixed inhibition of trypanothione reductase from Trypanosoma cruzi using TSST substrate
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 353.87, ALogP 5.67, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-LCYFTJDESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) expressed in Escherichia coli after 1.5 hrs by fluorescence assay
Measurement: Ki = 347.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CHWVDGYLKPLBES-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.21, ALogP 2.65, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: PKRAENCMWFWKSB-IEKJTBOOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 657.86, ALogP 3.52, HBA 7, HBD 6, PSA 171.01, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)C1Cc2ccccc2CN1
InChIKey: SIUMEPYYYNRSSX-BGVJURHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 625.81, ALogP 3.34, HBA 6, HBD 5, PSA 136.79, QED 0.2
Compound (SMILES): CCc1nc(/C=C2\C(=O)Nc3ccccc32)c[nH]1
InChIKey: HGTBDLWIYIDEEH-XFFZJAGNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 2.46, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: VWEMLWZEBKVSHE-KOPQTXDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin II from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 613.8, ALogP 3.2, HBA 6, HBD 5, PSA 150.78, QED 0.18
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccnc1
InChIKey: ALVGMCFQOGIUFY-WQLSENKSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 222.25, ALogP 2.57, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): N#CCc1ccc(-c2ccccc2Cl)o1
InChIKey: JONVMIWKIWKSNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 217.66, ALogP 3.67, HBA 2, HBD 0, PSA 36.93, QED 0.77
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1
InChIKey: HIBUHKNMTZCDMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat 5HT1A receptor
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=Cc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: DRZVKINNROAUIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)O)o1
InChIKey: BZHIFEJCNLQRMN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 263.2, ALogP 2.56, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Cc2ccccc2)o1
InChIKey: OYAHUAHATRUQAN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 202.21, ALogP 2.57, HBA 2, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: OKMLRNVMCKPAPH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 3.04, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: ASHCVWNDCDTTGF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 95800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 203.2, ALogP 2.23, HBA 3, HBD 2, PSA 76.46, QED 0.73
Compound (SMILES): O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIKey: HDIHNBCCQWMVBW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIKey: HKMQHJBYZYAYSB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): NNC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: XQMRHWSGTVEDFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 236.66, ALogP 2.2, HBA 3, HBD 2, PSA 68.26, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2Cl)o1
InChIKey: BSNIYJCQWYWCCF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Fe(II) form of Escherichia coli MetAP
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.64, ALogP 2.72, HBA 3, HBD 2, PSA 62.47, QED 0.62
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-HIFRSBDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Binding affinity to COX1 in sheep seminal vesicle
Measurement: Kd = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2Cl)o1
InChIKey: PJGGWIHXGHQXMM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Escherichia coli methionine aminopeptidase in presence of 5 uM Manganese
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccccc1C#N
InChIKey: WJNQZXPCJCLCNG-JOCHJYFZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.48, ALogP 4.06, HBA 4, HBD 2, PSA 65.28, QED 0.62
Compound (SMILES): Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: OITCYCYIUVYFKQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Effect on ERbeta in rat ovary granulosa cell line transfected with ER responsive luciferase reporter
Measurement: EC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 285.35, ALogP 5.21, HBA 1, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): CC(C)=CCc1c(O)c(O)cc2c(=O)c3c(O)c4c(cc3oc12)OC(C)C4(C)C
InChIKey: ZYJVDWWKUSJAQY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 396.44, ALogP 4.63, HBA 6, HBD 3, PSA 100.13, QED 0.33
Compound (SMILES): C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: UIIGEZZURHDEDK-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.47, ALogP 5.04, HBA 6, HBD 3, PSA 100.13, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1
InChIKey: KDODYFOOJCIHGK-GIDUJCDVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.46, ALogP 4.4, HBA 4, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3c(CC=C(C)C)c(O)c(O)cc3oc12
InChIKey: FUEJTEBWTNXAPG-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1-c1ccc(O)cc1
InChIKey: NUXNQMXBOILMFU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Effect on ERbeta in rat ovary granulosa cell line transfected with ER responsive luciferase reporter
Measurement: EC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 289.34, ALogP 3.74, HBA 4, HBD 1, PSA 42.98, QED 0.61
Compound (SMILES): Oc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccccc2)cc1
InChIKey: SUWCEHWCBVMVIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Effect on ERbeta in rat ovary granulosa cell line transfected with ER responsive luciferase reporter
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 304.27, ALogP 4.47, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): C=CC(C)(C)c1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)cc3c(=O)c2c1O
InChIKey: LVKPSBFBKBJJOB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Hi5 cells
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 396.44, ALogP 4.74, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: PNFWFELNDKGOCV-ANYOKISRSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BALRLUXRIVFQOY-ANYOKISRSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CCCCNC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MNXLTLCOWQQAKN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.33, ALogP 2.46, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(C)n[nH]c2s1
InChIKey: ORWCFWCLFTZXTR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.35, ALogP 2.8, HBA 3, HBD 1, PSA 48.99, QED 0.91
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: SGCQJCPNXKHNPH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.37, ALogP 3, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCc3ccccc3)cc12
InChIKey: KASGWSVWRRHWBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.35, ALogP 2.86, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: DCRJMZNHTPDFNQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.43, ALogP 4.16, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccc(Cl)c3)c12
InChIKey: QEWMJARXNKOXMM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccc(Cl)cc3)c12
InChIKey: ZCJZGTHJIXYVGG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)Nc3ccccc3)c12
InChIKey: GSCAIAFNYPEEIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory activity against Akt1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.36, ALogP 2.68, HBA 4, HBD 4, PSA 112.9, QED 0.6
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc2c(C#N)cc(C(=O)O)n2c1
InChIKey: TXNWJPNJWYHMHH-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.97, HBA 5, HBD 3, PSA 131.9, QED 0.45
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)O)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: FWGCGVSTSUFNCA-ZYZRXSCRSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibitory activity against MPTPB
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.63, HBA 6, HBD 3, PSA 141.13, QED 0.42