lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C[C@H](Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: IGVPWMUSZQVDFA-WAGSKXDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2798 nM (pChEMBL 5.550000190734863)
Descriptors: MW 599.73, ALogP 1.97, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): NC(=O)[C@H](CNC(=O)[C@H](CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIKey: FOZRNPBBDQZJHO-WAGSKXDASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 599.73, ALogP 1.69, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): CC(=O)N1CCc2ccc(Nc3cc(NC4CC4)n4ncc(C#N)c4n3)cc21
InChIKey: XZCGHATYECEONP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.42, ALogP 2.83, HBA 7, HBD 2, PSA 98.35, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1Cl
InChIKey: RITFJLMYNGBSBT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal His6X-tagged recombinant human full length casein kinase-2alpha expressed in SF21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 381.83, ALogP 3.53, HBA 7, HBD 3, PSA 107.14, QED 0.62
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: QWVKYUBADGRWKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 333.18, ALogP 3.66, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: RIDRDBNZFKGUJX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.73, ALogP 3.55, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: XLHZZJXTKZUYOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 282.34, ALogP 3.46, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(NCCC)n2)cc1
InChIKey: IWRLVRNAJOHEDI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 311.39, ALogP 3.72, HBA 4, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2cccc(NCCCC)n2)cc1
InChIKey: TZWDNLWDKGAPSI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.41, ALogP 4.11, HBA 4, HBD 2, PSA 63.25, QED 0.54
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Br)n2)cc1
InChIKey: JWXAGDZHVUFGEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 335.2, ALogP 3.89, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Cl)n2)cc1
InChIKey: CEQVYAIEPFSKTH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cnccn2)cc1
InChIKey: MCXOPVZSCBGJIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 257.29, ALogP 2.52, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(CC)n2)cc1
InChIKey: ZRPCPXAMNCSNEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.36, ALogP 3.69, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KCLASFAYDGGKQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.4, ALogP 3.94, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: CTTLXTMRNUHPKF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.43, ALogP 4.33, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: HRGWFHWZYASFAV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.46, ALogP 4.72, HBA 4, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): CCCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1
InChIKey: KGMOLCYKYDUXAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.48, ALogP 5.11, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3)n2)cc1
InChIKey: KLPIXGQBMWTNER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.42, ALogP 4.87, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3F)n2)cc1
InChIKey: WTRAVKRIGLRGGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3cccc(F)c3)n2)cc1
InChIKey: AWGIHERSUKZEIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: WJIFUHODUHVZLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.41, ALogP 5.01, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): O=C(c1ccccc1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ZQCVCGYWPNFEAH-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.19, ALogP 4.13, HBA 3, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): O=C(c1ccccc1OC(F)(F)F)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: PDZIQZYFJOAVFY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.18, ALogP 5.03, HBA 4, HBD 3, PSA 107.3, QED 0.29
Compound (SMILES): O=C(c1ccccc1Nc1cccc(C(F)(F)F)c1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: UCTDTGFTTGTERG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 563.3, ALogP 6.9, HBA 4, HBD 4, PSA 110.1, QED 0.13
Compound (SMILES): O=C(c1ccccc1Cn1cncn1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CGKYBZFXVQNZBL-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.26, ALogP 3.77, HBA 6, HBD 3, PSA 128.78, QED 0.25
Compound (SMILES): O=C(c1cccc(Cn2cncn2)c1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: YQKYQGUPTJPWBR-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.26, ALogP 3.77, HBA 6, HBD 3, PSA 128.78, QED 0.25
Compound (SMILES): O=C(c1ccc(Cn2cncn2)cc1)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: MTKONNCMIPCZJN-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.26, ALogP 3.77, HBA 6, HBD 3, PSA 128.78, QED 0.25
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1
InChIKey: YFPTVJXNOYMELX-NTAHQPDNSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.68, ALogP 4.71, HBA 6, HBD 3, PSA 68.62, QED 0.55
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(C3CCCCC3)cs2)cc1
InChIKey: LRTJNSSXHCYTOU-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation of [17C]-S1P formation after 20 mins by LC-MS analysis
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.6, ALogP 4.29, HBA 6, HBD 3, PSA 68.62, QED 0.63
Compound (SMILES): OCC1CCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: XJUWZZHSBDVTOQ-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.56, ALogP 5.32, HBA 5, HBD 2, PSA 48.39, QED 0.43
Compound (SMILES): OC[C@@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: RTFDXMCUMYSUSC-DEOSSOPVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.4
Compound (SMILES): OC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: RTFDXMCUMYSUSC-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.59, ALogP 5.71, HBA 5, HBD 2, PSA 48.39, QED 0.4
Compound (SMILES): COC[C@H]1CCCN1CCc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: IGRKNTYOIZKCPI-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-S1P after 50 mins by scintillation counting
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 443.62, ALogP 6.36, HBA 5, HBD 1, PSA 37.39, QED 0.34
Compound (SMILES): O=C(NCCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: BJMLEMHVKLWLMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 342.33, ALogP 1.64, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIKey: RWYBOYWYRWWRTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.39, ALogP 1.52, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: FVWAUCWUABIFRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 356.33, ALogP 0.91, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): CN(C(=O)C1C(=O)N(O)C(=O)c2ccccc21)c1ccccc1
InChIKey: XPYLGPWYJKHOGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.31, ALogP 1.8, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: PBNNBNYYIVAWGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 296.28, ALogP 1.78, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1Cl
InChIKey: OUDUVHZHNJCFBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase using 32P-5'-TGTGGAAAATCTCTAGCAGT-3' and 5'-ACTGCTAGAGATTTTCCACA-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.75, ALogP 2.44, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: STFNWTMRBYIMLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 314.27, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: AQUNLKSSCKKTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.27, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: KLDKRHZXVJYNGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.31, ALogP 1.46, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UYAGVNVLNUFMKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.34, ALogP 1.77, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1
InChIKey: UIRVHLAKFHXRLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.34, ALogP 1.47, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)c(OC)c1
InChIKey: VEXNNTLYFREDFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 370.36, ALogP 1.48, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(NCc1ccc(O)cc1O)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: ADWZYGZESODUJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase using 32P-5'-TGTGGAAAATCTCTAGCAGT-3' and 5'-ACTGCTAGAGATTTTCCACA-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C2C(=O)N(O)C(=O)c3ccccc32)cc1OC
InChIKey: BYQMIZKANASQRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 370.36, ALogP 1.48, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NHBTVZLLUNMCDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of HIV1 integrase using pre-cleaved oligonucleotide as substrate after 1 hr by ELISA
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.31, ALogP 0.87, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NFDPBCCIANHJEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase RNase H activity after 10 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.3, ALogP 1.6, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=S1(=O)CC(O)c2ccc(OCc3ccccc3)cc2O1
InChIKey: DVWDORUSQLFFJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 2.02, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIKey: IRITYKXXNUMCHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1
InChIKey: PEEJNSCCZQCMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 2.53, HBA 4, HBD 0, PSA 52.6, QED 0.82
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2O1
InChIKey: LAEKKWABUNOBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.22, ALogP 0.66, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: QKISOARUVMZJSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 0.29, HBA 6, HBD 0, PSA 86.74, QED 0.72
Compound (SMILES): O=S1(=O)CC(O)c2ccc(O)cc2O1
InChIKey: XHZPEFRRQPBHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.21, ALogP 0.15, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: NMWQQXCJOMCYJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 0.72, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2ccc(O)cc2O1
InChIKey: CAFMYROGFUAKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: FJVKKCZTNRYTJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: XDDWGQLYYBIFHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 214.24, ALogP 0.96, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: HMLXTHOWRLWCMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.25, ALogP 0.88, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: LDFICSNAQJIMKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.8, ALogP 2.75, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: MZEPASVDHPQJEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.25, ALogP 2.86, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: UCVDYONFYVVGJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.24, ALogP 1.3, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: ADCUURKSMOIEGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.78, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: YYTIYHOTAWNLMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.23, ALogP 3.29, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CSCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: VPFSCTXNTBOTFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 304.29, ALogP 4.44, HBA 2, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CCSCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YLCDOWWZEWUKRA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 318.31, ALogP 4.83, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CS(=O)(=O)CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: RPURJJSUIZKBOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 336.28, ALogP 3.12, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: ITKQJLPIARUDPX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.2, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PSMAIUZEWLCYGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.23, ALogP 3.64, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN(C)OC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: OFVYRZBLIGHUKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.24, ALogP 3.1, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YROYMUJBXFJCBF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 286.2, ALogP 3.67, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): CCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: NSTTWNJKAWCIFK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.23, ALogP 4.06, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCC(=O)C(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PFPDWJWOZCMTIS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.26, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COCC(c1ccc2ccccc2c1)C1CCNCC1.Cl
InChIKey: AQLYDOOFZXWOAC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 269.39, ALogP 3.57, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COCC(c1cccc(Cl)c1)C1CCNCC1.Cl
InChIKey: HJKCBQAEYYPLHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 253.77, ALogP 3.07, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC(c1ccc(Cl)cc1)C1CCNCC1.Cl
InChIKey: PXYULNPULNZYHU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.77, ALogP 3.07, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COCC(c1ccc(F)c(Cl)c1)C1CCNCC1.Cl
InChIKey: DBZNPAHUGJSVMH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 271.76, ALogP 3.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-YDALLXLXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-hydroxytryptamine from human SERT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COC[C@@H](c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-UTONKHPSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: YYWIEWLZZQPVRT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 258.19, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.OCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: UMJOPAHCVSNVNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 274.19, ALogP 3.07, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: PLAKLZGCXGCZCY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.22, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): CCOCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: DEYDFIXCTXWVHT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-norepinephrine from human NET expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 302.25, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C=CCCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: KNUQXNGMAGESQG-RWSKJCERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 530.75, ALogP 6.15, HBA 4, HBD 3, PSA 70.59, QED 0.19
Compound (SMILES): C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FMERUWXQZUKUAL-RWSKJCERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 559.8, ALogP 6.18, HBA 5, HBD 3, PSA 83.48, QED 0.19
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(Br)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: PEQBGUDOXPVUBM-OWHBQTKESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 660.65, ALogP 5.83, HBA 6, HBD 3, PSA 92.59, QED 0.2
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(-c3ccccn3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: IFYMCHZGKHNAPX-AGSXMJPOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 658.84, ALogP 6.13, HBA 7, HBD 3, PSA 105.48, QED 0.14
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(N3CCCC3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: QNIIVMQBRZCEHX-IXQHYERASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 650.86, ALogP 5.66, HBA 7, HBD 3, PSA 95.83, QED 0.2
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: NBQYLPUAIAOJMA-GMQQYTKMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.66, ALogP 4.79, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: NUISAGYICVEVAE-HZFUHODCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 490.69, ALogP 5.18, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: QPAQZVPVDCXNCF-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.72, ALogP 5.57, HBA 4, HBD 3, PSA 70.59, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)N(O)CCCP(=O)(O)O
InChIKey: XFWAXDKPSOXCDG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 273.23, ALogP 1.01, HBA 3, HBD 3, PSA 98.07, QED 0.41
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1Cl
InChIKey: DHKRQDRQUQSWOD-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.17, ALogP 2.92, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Br)c(Cl)c3)ccc2c1Cl
InChIKey: FDALUGOJNPJEQL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA (1 to 422) containing RPA70N and RPA70NAB assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 501.21, ALogP 6.21, HBA 6, HBD 2, PSA 68.01, QED 0.33
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Cl)c(Cl)c3)ccc2c1Cl
InChIKey: PKPGZIWXIZVSHL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA (1 to 422) containing RPA70N and RPA70NAB assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 456.76, ALogP 6.1, HBA 6, HBD 2, PSA 68.01, QED 0.37
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: BZWOXVWMNGPFPN-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 533.76, ALogP 5.6, HBA 5, HBD 3, PSA 83.48, QED 0.47
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: LCSGKLXXIKDHLA-OIFRRMEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 555.72, ALogP 4.49, HBA 6, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(cc(-c4ccccn4)c3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: DSMMKQOEZAECLV-PUPDPRJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 632.8, ALogP 5.55, HBA 7, HBD 3, PSA 105.48, QED 0.26
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: NNIPUJZFEKQESE-VDCPHJTRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 624.83, ALogP 5.09, HBA 7, HBD 3, PSA 95.83, QED 0.35
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: BLWNAMGVEGTJBM-RWSKJCERSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 598.79, ALogP 4.91, HBA 7, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: LKMMYWNVZOCACV-OIFRRMEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.76, ALogP 4.52, HBA 7, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1
InChIKey: QKLJNYJRYSKKKP-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.68, ALogP 4.6, HBA 6, HBD 3, PSA 103.67, QED 0.29
Compound (SMILES): C=CCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: MJRQGMBREBIHCB-YTCPBCGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 502.7, ALogP 5.37, HBA 4, HBD 3, PSA 70.59, QED 0.32
Compound (SMILES): C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: GFLGTJARAXRARU-OIFRRMEBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 516.73, ALogP 5.76, HBA 4, HBD 3, PSA 70.59, QED 0.22
Compound (SMILES): CN(C)CCNCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: RNJZBFCKSYWVBR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.63, HBA 5, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: UCCNPKCKOIQIAD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.02, HBA 5, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: IKXSHOOFJBVKNK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.8, HBA 5, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: PDNHJKLSBCGGCT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.56, ALogP 3.58, HBA 5, HBD 2, PSA 64.68, QED 0.41