lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C)CC2)cc1.[I-]
InChIKey: ALQZOVPKQMKKHG-HFSDZXIBSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.58, ALogP 6.32, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1.[I-]
InChIKey: YGGCLYHAJDEFPH-UAYJJFOUSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.63, ALogP 7.1, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)C(C)C)CC2)cc1.[I-]
InChIKey: IUTSRDLIOQLJCJ-UAYJJFOUSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.63, ALogP 7.1, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCO)CC2)cc1.[I-]
InChIKey: TXAKBDWNWQVONP-FBGQUBCLSA-M
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIA7
Assay: Inhibition of mouse SphK2 expressed in baculovirus infected Sf9 insect cells using sphingosine and [gamma-(32)P]-ATP by scintillation proximity assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.61, ALogP 5.68, HBA 1, HBD 1, PSA 20.23, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: LWXRSALYPIBTRY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 1.06, HBA 9, HBD 1, PSA 118.68, QED 0.71
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: ZIMAPLJEXCCANQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 1.45, HBA 9, HBD 1, PSA 118.68, QED 0.72
Compound (SMILES): O=C(Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: GDLVJMXEOLUIFY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.38, ALogP 3.82, HBA 8, HBD 1, PSA 107.44, QED 0.48
Compound (SMILES): Nc1nc(O)nc2nc(-c3ccco3)nn12
InChIKey: LELZVPCSZAASEG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 218.18, ALogP 0.07, HBA 8, HBD 2, PSA 115.36, QED 0.59
Compound (SMILES): Nc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: ABNZWLHJBSTFHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 217.19, ALogP -0.06, HBA 8, HBD 2, PSA 121.15, QED 0.59
Compound (SMILES): O=C(Nc1nc(O)nc2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: HZRPPZVAFJLQIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.28, ALogP 1.74, HBA 8, HBD 2, PSA 118.44, QED 0.59
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: JLGTWNQIHBNLLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 321.3, ALogP 1.61, HBA 8, HBD 2, PSA 124.23, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3ccccc3)n2C)n(C)c1=O
InChIKey: VMIXDAFJXJRPOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.36, ALogP 1.12, HBA 7, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccccc3)n2C)n(C)c1=O
InChIKey: LKHBCOZTKMDQEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 316.39, ALogP 1.26, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O
InChIKey: BZPSFTGQEZGZRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 330.41, ALogP 1.31, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCCOc3ccccc3)n2C)n(C)c1=O
InChIKey: MBWPYWXSJLMKGV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 346.41, ALogP 1.14, HBA 8, HBD 0, PSA 71.05, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: WYVAFDXXXLTIGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine receptor A1 in rat brain membrane
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: WVALAYLVPWLNQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.28, ALogP 2.03, HBA 7, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): CC(C)CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: MGAOAMZOLCYPSY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.4, ALogP 1.11, HBA 7, HBD 0, PSA 61.82, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc(SC3CCCCC3)n2C)n(C)c1=O
InChIKey: NEFKNYNCURZLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 308.41, ALogP 1.4, HBA 7, HBD 0, PSA 61.82, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc(SC3CCCC3)n2C)n(C)c1=O
InChIKey: DDQHPTIHOOJDCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.38, ALogP 1.01, HBA 7, HBD 0, PSA 61.82, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(Sc3ccc4ccccc4c3)n2C)n(C)c1=O
InChIKey: OQMXKDJXCQXTQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.42, ALogP 2.28, HBA 7, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2C)n(C)c1=O
InChIKey: PDMRCZKKXHBCCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 313.36, ALogP 0.63, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: LIIQCWIUPFXOSZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 341.42, ALogP 1.41, HBA 7, HBD 1, PSA 73.85, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: NXZYONBCKDRFGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 347.81, ALogP 1.28, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CN(CCCCc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: WYCGJAVKHRDNCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate by fluorescence assay
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 355.44, ALogP 1.43, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCc3ccc([N+](=O)[O-])cc3C2)c(OC)c1OC
InChIKey: XFAYVRCYAYPGHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 opioid receptor (unknown origin)
Measurement: Ki = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 443.5, ALogP 3.19, HBA 7, HBD 1, PSA 103.17, QED 0.34
Compound (SMILES): O=c1c2cccnc2[nH]c(=S)n1-c1ccccc1
InChIKey: ZWIFJDMIIROEBY-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 255.3, ALogP 2.44, HBA 4, HBD 1, PSA 50.68, QED 0.68
Compound (SMILES): Cc1cc(C)cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c(n3)sc3ccccc34)cc2)c1
InChIKey: IICYDPYXPYNZCH-NDEPHWFRSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human HepG2 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 1561 nM (pChEMBL 5.809999942779541)
Descriptors: MW 558.71, ALogP 6.74, HBA 5, HBD 2, PSA 75.5, QED 0.22
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human HepG2 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: WUCNRALGPZNATI-AREMUKBSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human HepG2 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 666.65, ALogP 8.16, HBA 5, HBD 2, PSA 75.5, QED 0.16
Compound (SMILES): O=C(Cc1cc(F)cc(F)c1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2cn3c(n2)sc2ccccc23)cc1
InChIKey: KPKMTEIKWRVAML-SANMLTNESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met-mediated tumorigenesis in HGF-stimulated human GTL16 cells assessed as impairment in anchorage-independent growth by soft agar growth assay
Measurement: IC50 = 5654 nM (pChEMBL 5.25)
Descriptors: MW 566.63, ALogP 6.4, HBA 5, HBD 2, PSA 75.5, QED 0.22
Compound (SMILES): C(\COC(c1ccccc1)c1ccccc1)=C1\C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.O=C(O)C(=O)O
InChIKey: RMZMSJGYLOQRCS-QGYRMPPVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 409.57, ALogP 6.55, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: UXSAGKFWBYMQIK-DJUJNTJSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 445.55, ALogP 6.82, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: KBXXWKNSPWXAQX-FFFKNYPOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 5958 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.48, ALogP 5.64, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: IKGDPWJFXIJTLW-ZNTXWWGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 5463 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.51, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.O=C(O)C(=O)O
InChIKey: UNIFRFLZBBRVBX-ZNTXWWGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 3461 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.49, ALogP 5.81, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3CC2CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: JAMWEOPEKTUWJV-GACQHHNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 4239 nM (pChEMBL 5.369999885559082)
Descriptors: MW 409.52, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): Fc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: UURQLUWWWXNVON-RPTTVYDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 4094 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.56, ALogP 6.69, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Fc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
InChIKey: XVCWVJBOZFDKTO-MGVVAYHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 463.54, ALogP 6.96, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Clc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: QIPHPHGBEBFWRI-RPTTVYDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.02, ALogP 7.2, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Fc1ccc(C(OC/C=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccc(Cl)cc2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: PPQQZMBAVYVDGL-MGVVAYHOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 480, ALogP 7.48, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccccc2)c2ccccc2)C3)cc1.O=C(O)C(=O)O
InChIKey: LZLULAIICGLSAE-DCKLOEGPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.6, ALogP 6.85, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cc1ccc(CN2[C@@H]3CC[C@H]2C/C(=C/COC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.O=C(O)C(=O)O
InChIKey: ILYNEYQNIKGVKV-PUKVUZBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.58, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(N(C)CCC#N)cc3)c(C#N)c2C)cc1OC
InChIKey: UZBOQGXUHIEDSC-LQKURTRISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.56, ALogP 5.71, HBA 7, HBD 0, PSA 81.64, QED 0.42
Compound (SMILES): COc1ccc(-c2sc(/N=C/c3ccc(-c4ccccc4)cc3)c(C#N)c2C)cc1OC
InChIKey: DPVYRXNZNFJFRP-STBIYBPSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.55, ALogP 7.03, HBA 5, HBD 0, PSA 54.61, QED 0.3
Compound (SMILES): O=C1Cc2ccc(-c3ccco3)cc2C(=O)N1O
InChIKey: FMBJYDTZYGCAIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Non-competitive inhibition of HIV reverse transcriptase polymerase activity
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 243.22, ALogP 1.86, HBA 4, HBD 1, PSA 70.75, QED 0.61
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: BBDKMDPFSHNKJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.57, ALogP 3.05, HBA 6, HBD 1, PSA 63.27, QED 0.51
Compound (SMILES): CCOCCOc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: GJEUOGHJJUBVHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 455.6, ALogP 3.44, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: HFOIDKHQFBQZMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 897.13, ALogP 5.1, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(OCCOCCOCCOCCOc3cccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)c3)c2)CC1
InChIKey: LEFBFLOSCAEZAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 925.18, ALogP 5.88, HBA 13, HBD 2, PSA 135.77, QED 0.06
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: HMLJHBVGLCIEGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 455.6, ALogP 3.19, HBA 6, HBD 1, PSA 63.27, QED 0.47
Compound (SMILES): CCOCCOCc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CTWFQXKVAMVTEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: LLJNHDOQJFYFCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 925.18, ALogP 5.37, HBA 13, HBD 2, PSA 135.77, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: BYUVKVSQQDHYKB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OBFPDOMCBFUMBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 969.23, ALogP 5.39, HBA 14, HBD 2, PSA 145, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: OTFGIKBDQRIECS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 997.29, ALogP 6.17, HBA 14, HBD 2, PSA 145, QED 0.05
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: JPDDFPJRGRBBJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1013.29
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: KXMILNJJEHWZPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1041.34
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: FKPUMTSFODZMAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1101.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc3ccc(C(=O)NCCCCN4CCN(c5ccccc5OC)CC4)cc3)cc2)CC1
InChIKey: AMKQYZPSQCPQGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1129.45
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BEYYMPWIMDYWDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 481.6, ALogP 2.7, HBA 8, HBD 1, PSA 80.57, QED 0.4
Compound (SMILES): CCOCCOc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PKJVDKUHFZYEMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.62, ALogP 3.09, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: BBOKZSYVAQYXBY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.62, ALogP 2.84, HBA 8, HBD 1, PSA 80.57, QED 0.37
Compound (SMILES): CCOCCOCc1ccn2ncc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: WCIPIDQYCIFSCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 509.65, ALogP 3.23, HBA 8, HBD 1, PSA 80.57, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: SKOOZXVTNXFHFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 977.18, ALogP 4.39, HBA 17, HBD 2, PSA 170.37, QED 0.07
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(OCCOCCOCCOCCOc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: OSAOKFNDHSEFAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: YOPFVVBZYPEBHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1005.23
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnn3ccc(COCCOCCOCCOCCOCc4ccn5ncc(C(=O)NCCCCN6CCN(c7ccccc7OC)CC6)c5c4)cc23)CC1
InChIKey: XPOABVKSLRGZDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1033.28
Compound (SMILES): O=C(c1cccc(O)c1)c1cccc(-c2ccc(O)c(Cl)c2)n1
InChIKey: FQCJYUZSELHBFT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 60638 nM (pChEMBL 4.21999979019165)
Descriptors: MW 325.75, ALogP 4.04, HBA 4, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)ccc1O
InChIKey: QDDLZOOWBSJEFI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 323.32, ALogP 3.84, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)c2)ccc1O
InChIKey: CYHRQDCGHSOKTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 304.35, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)cc2)ccc1O
InChIKey: MEXJYFQKKPHVRE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 304.35, ALogP 4.3, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(F)c2)cc1)c1cccc(O)c1
InChIKey: JTGNOUKWSQQRNQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 2429 nM (pChEMBL 5.619999885559082)
Descriptors: MW 308.31, ALogP 4.13, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccc(O)cc2Cl)cc1)c1cccc(O)c1
InChIKey: WOSDRBVPQTZWNZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 324.76, ALogP 4.65, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)cc1)c1cccc(O)c1
InChIKey: KHDREIFFVIZQAM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 324.76, ALogP 4.65, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)cc2)ccc1O
InChIKey: SNTRAHWDNCHXDM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 322.34, ALogP 4.44, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): O=C(c1ccc(-c2ccc(O)c(Cl)c2)cc1)c1ccc(F)c(O)c1
InChIKey: LBLZWKUHUPPPPI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 342.75, ALogP 4.79, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cc(O)cc(F)c3)cc2)ccc1O
InChIKey: CROYZRNBVSFNEM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.34, ALogP 4.44, HBA 3, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)cn2)ccc1O
InChIKey: OCIAQRGCWHJTRL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)nc2)ccc1O
InChIKey: LQRVZFVKSBBPAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 5482 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(C(=O)c3ccc(F)c(O)c3)nc2)ccc1O
InChIKey: JQDVIGWRHWNFEZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 323.32, ALogP 3.84, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=C(c1ccc(F)c(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)cn1
InChIKey: LTYHEYYAHVTUTG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human cytosolic 17beta-HSD1 in cell-free system using [2,4,6,7-3H]E1 as substrate after 10 mins by radioflow detector
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 343.74, ALogP 4.18, HBA 4, HBD 2, PSA 70.42, QED 0.7
Compound (SMILES): Cc1cc(-c2cccc(C(=O)c3cccc(O)c3)n2)ccc1O
InChIKey: NGQMBQMFXPKAJC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human microsomal 17beta-HSD2 in cell-free system using [2,4,6,7-3H]E2 as substrate after 20 mins by radioflow detector
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.33, ALogP 3.7, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CC(C)(C)CC(c1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIKey: IUQFLLUDDADQCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.54, ALogP 7.75, HBA 2, HBD 1, PSA 40.54, QED 0.4
Compound (SMILES): CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1
InChIKey: CYHIQHDBFGBIFJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 469.63, ALogP 3.58, HBA 6, HBD 1, PSA 63.27, QED 0.43
Compound (SMILES): COc1cc(COCCOCCOCCOCCOCc2ccc(N3CCN(CCCCNC(=O)c4ccccc4)CC3)c(OC)c2)ccc1N1CCN(CCCCNC(=O)c2ccccc2)CC1
InChIKey: BGMQCQHMPBHOMK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 953.23, ALogP 6.15, HBA 13, HBD 2, PSA 135.77, QED 0.05
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c3n(nc2c(=O)[nH]1)CCCC3C
InChIKey: NFEUJXUJQIRMLU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 501.61, ALogP 1.8, HBA 9, HBD 1, PSA 126.31, QED 0.54
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc(OCCOC)c(-c3nc4c5n(nc4c(=O)[nH]3)CCCC5C)c2)CC1
InChIKey: YZIHTESSIPQRSR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 531.64, ALogP 1.43, HBA 10, HBD 1, PSA 135.54, QED 0.43
Compound (SMILES): CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: LXHMIPYFQUZUMS-FUKGTJLDSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 628.72, ALogP -1.02, HBA 16, HBD 7, PSA 247.81, QED 0.16
Compound (SMILES): Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
InChIKey: KGQUYNXSNQRMDB-SUGPNEFASA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 762.31, ALogP -1.68, HBA 22, HBD 9, PSA 412.21, QED 0.07
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3cccc(Cl)c3)ncnc2s1
InChIKey: YGSAZOCXJDIJLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 404.88, ALogP 5.8, HBA 5, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: ZWJABXBGZUCAAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.87, ALogP 5.65, HBA 6, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): Cl.c1ccc2c(c1)cnn2CC1=NCCN1
InChIKey: QWSLIGCPUINPNK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 200.25, ALogP 1.04, HBA 4, HBD 1, PSA 42.21, QED 0.79
Compound (SMILES): Cc1cccc2cnn(CC3=NCCN3)c12.Cl
InChIKey: JTONPIURNMAKCX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Cl.Clc1cccc2cnn(CC3=NCCN3)c12
InChIKey: VWSKPTYMUXHYOT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human adrenoceptor alpha2A expressed in CHOK1 cells assessed as stimulation of agonist-induced [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 234.69, ALogP 1.69, HBA 4, HBD 1, PSA 42.21, QED 0.86
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HJUXEQPTXUOUOQ-SNPVRQPZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in C57BL/6 mouse brain homogenate
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 503.73, ALogP 7.59, HBA 4, HBD 0, PSA 47.24, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: GQGFTACYWTUWFF-GKFVBPDJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 489.7, ALogP 7.57, HBA 4, HBD 1, PSA 56.03, QED 0.2
Compound (SMILES): CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: KRHKMPRQYBUIPU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 301.3, ALogP 2.34, HBA 6, HBD 2, PSA 103.54, QED 0.66
Compound (SMILES): CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: YVGCOQPYXUZHJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.33, ALogP 2.73, HBA 6, HBD 2, PSA 103.54, QED 0.65
Compound (SMILES): CCCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: IHQJLWHPJJPTHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 329.36, ALogP 3.12, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: YCZLCDRJZPTZOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 329.36, ALogP 2.97, HBA 6, HBD 2, PSA 103.54, QED 0.65
Compound (SMILES): CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: MSEXKIUIYHEUGH-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 87700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 343.38, ALogP 3.36, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
InChIKey: JTAWXRRJSPGSFD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 355.39, ALogP 3.51, HBA 6, HBD 2, PSA 103.54, QED 0.63
Compound (SMILES): Nc1cnccc1NC(=O)OCc1ccc(OC(=O)Cc2ccccc2)cc1
InChIKey: XWRKSVOQSFYXME-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 377.4, ALogP 3.56, HBA 6, HBD 2, PSA 103.54, QED 0.5
Compound (SMILES): CC(C)C(=O)OCCOC(=O)Nc1ccncc1N
InChIKey: IGEZUBSIANSIHQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 267.29, ALogP 1.41, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): CC(=O)Nc1ccncc1N
InChIKey: NAAZXRDKBDXLMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: Ki = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 151.17, ALogP 0.62, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CC(C)OC(=O)CCC(=O)Nc1ccncc1N
InChIKey: BRVBUPSYMIJBAM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 251.29, ALogP 1.33, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IEXDOTKWPMIARU-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Competitive inhibition of human TMPK by Lineweaver-Burk analysis
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 462.81, ALogP 1.99, HBA 6, HBD 4, PSA 125.45, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: IJDGQXGQAWBJEG-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK assessed as inhibition constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 478.88, ALogP 2.15, HBA 6, HBD 4, PSA 108.38, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1
InChIKey: VNYLJYFMZAOGDD-NGYBGAFCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5226 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.6