lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Cl.NCCP(=O)(O)CC[C@H](N)C(=O)O
InChIKey: XHMRCWCLKCSHQQ-XRIGFGBMSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Inhibitory concentration against glutamine synthetase incubated at 37 degree C for 20 minutes in pH 7.4
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 210.17, ALogP -0.98, HBA 4, HBD 4, PSA 126.64, QED 0.42
Compound (SMILES): Cl.Cl.O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cnccn2)CC1
InChIKey: PCMXFBYFZUTYBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus and value ranges from 6 - 13
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.49, ALogP 1.22, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: YEEXHSNZBXYDNX-UOZIDRHDSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 679.61, ALogP 7.44, HBA 7, HBD 1, PSA 94.28, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1OC.Cl.Cl.Cl.Cl
InChIKey: ZIPBGWFZQIZHSX-KJSXAQCBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 664.59, ALogP 5.66, HBA 7, HBD 2, PSA 113.1, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCNC1CCNCC1.Cl.Cl
InChIKey: CSAOYVCWOYRRTO-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 282.52, ALogP 4.64, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): CCNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1.Cl.Cl
InChIKey: GWNFRONRTTYAMJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(-n5cncn5)cc(C)nc34)c2Cl)cc1.Cl.Cl.Cl.Cl
InChIKey: NGCCSIMAWJNUSW-GPZOHOMCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 658.55, ALogP 5.16, HBA 8, HBD 2, PSA 131.34, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCN(N)CC1.Cl.Cl
InChIKey: VFHARAURUIBBAJ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63096
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i1
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 325.54, ALogP 4.1, HBA 3, HBD 1, PSA 49.57, QED 0.41
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl.Cl.Cl
InChIKey: XLDFCNBCIQGJEE-VYYKFXENSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 671.59, ALogP 6.11, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1
InChIKey: VEFMKRAVEQDGNW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.52, ALogP 4.23, HBA 5, HBD 0, PSA 69.46, QED 0.59
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NCc1nc(O)c(CNC(=O)C(N)Cc2c(C)cc(O)cc2C)nc1C.Cl.Cl
InChIKey: GPDVNRULAZKNBV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for binding affinity towards Opioid receptor mu 1 by displacing [3H]DAGO radioligand in rat brain P2 synaptosomes membranes.
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 550.66, ALogP 1.51, HBA 9, HBD 7, PSA 196.71, QED 0.2
Compound (SMILES): Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCc2ccccc2)CC1
InChIKey: UUUGVWOOIKMIGQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.44, ALogP 1.58, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): COc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1.Cl.Cl
InChIKey: HYGBUGDXNGPMEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 280.37, ALogP 3.37, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): COc1cc2c(cc1OC)CC(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.Cl.Cl.Cl
InChIKey: UNPYJKUHYOWCTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 548.17, ALogP 7.1, HBA 5, HBD 1, PSA 46.62, QED 0.29
Compound (SMILES): CN1C[C@@H]2CN(c3cccnc3)C[C@@H]2C1.Cl.Cl
InChIKey: CRPSMLNCKYZQTG-HVNHDPPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 203.29, ALogP 1.08, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): Cc1cccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)c1.Cl.Cl
InChIKey: BOVXRCKEDIDZSS-TYIJTUDGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 294.4, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cc1cccc2nc(/C=C/c3ccc(Cl)cc3)nc(NCCCCCCN)c12.Cl.Cl.Cl
InChIKey: XBFBHSBUJMQKQK-UWCBQFGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.95, ALogP 5.69, HBA 4, HBD 2, PSA 63.83, QED 0.46
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(OCCCOc2cccc(C(=N)N)c2)c1
InChIKey: KRBRBBMZOFCFQB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin by amidase assay.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 2.1, HBA 4, HBD 4, PSA 118.2, QED 0.34
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CC[C@@H](N)CC3)c2c1.Cl.Cl.Cl
InChIKey: XJWIYLNBHMEUGW-LMYQBPSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.93, ALogP 5.44, HBA 4, HBD 2, PSA 63.83, QED 0.62
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3NC(=N)N)c2c1.Cl.Cl.Cl
InChIKey: AMCWXNQITISICH-NKEJUGFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 434.98, ALogP 4.97, HBA 4, HBD 4, PSA 99.71, QED 0.34
Compound (SMILES): Cl.Cl.NC(N)=N/N=C1\c2cc(F)ccc2CC1Sc1nc2ccccc2s1
InChIKey: XCQPWDONYQZHLM-IFGMWRHRSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 287.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.47, ALogP 3.13, HBA 5, HBD 2, PSA 89.65, QED 0.42
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ncccc3OC)CC2)c1.Cl.Cl
InChIKey: BWXVJFUYSGNCAR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 545.73, ALogP 6.29, HBA 6, HBD 3, PSA 101.74, QED 0.27
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OCCCO)c2)CC1.Cl.Cl
InChIKey: DTYRWQMZGIDQTM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 588.79, ALogP 6.65, HBA 6, HBD 4, PSA 109.08, QED 0.14
Compound (SMILES): Cl.Cl.Cl.Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CC[C@@H](N)CC2)c1
InChIKey: ZVZMRARBCRQHQT-COZJCMDMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.86, ALogP 2.99, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): Cl.Cl.Cl.Oc1c(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(Cl)c2cccnc12
InChIKey: UHHPMEYJQOHAQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 517.12, ALogP 7.56, HBA 5, HBD 3, PSA 70.07, QED 0.17
Compound (SMILES): CN(CCCNCc1ccc2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl
InChIKey: BUYIDKYYSKZKBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.66, ALogP 5.28, HBA 6, HBD 3, PSA 73.31, QED 0.25
Compound (SMILES): Cc1[nH]c(-c2ccccn2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1.Cl.Cl.Cl.Cl
InChIKey: VVNJPSKWLPMSHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.42, ALogP 4.63, HBA 4, HBD 2, PSA 64.26, QED 0.49
Compound (SMILES): Cl.Cl.Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3CCCC3)ccc1C2=O
InChIKey: OZLJWOGGBNLITC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 356.43, ALogP 3.53, HBA 5, HBD 1, PSA 72.11, QED 0.61
Compound (SMILES): Cl.Cl.Oc1c(CNCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc2cccnc12
InChIKey: RKHQYBNBWKRTJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.62, ALogP 6.13, HBA 5, HBD 3, PSA 70.07, QED 0.25
Compound (SMILES): CN(CCCNCc1cc(Cl)c2cccnc2c1O)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl.Cl
InChIKey: CWBQFHRXNBUSKW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE by Ellman's reaction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.11, ALogP 5.93, HBA 6, HBD 3, PSA 73.31, QED 0.21
Compound (SMILES): Cl.Cl.Nc1cccc(C[C@H]2CNC[C@@H]2O)n1
InChIKey: CRKXUSBNGBTXRF-VZIDAPDWSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 193.25, ALogP -0.21, HBA 4, HBD 3, PSA 71.17, QED 0.61
Compound (SMILES): CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(-c3cccnc3)cc1)CC2.Cl.Cl
InChIKey: UKWRIUVOIHQLQN-ZXVJYWQYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502.7, ALogP 5.18, HBA 4, HBD 1, PSA 65.54, QED 0.54
Compound (SMILES): Cl.Cl.c1cncc(C2CC3CCN2CC3)c1
InChIKey: PIUNXHHZRIUBOV-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cortical membrane by gamma counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 188.27, ALogP 2.24, HBA 2, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(CC(=O)Nc3cccc(S(C)(=O)=O)c3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: NRIMBFSKNLPOFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 479.65, ALogP 4.61, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(CC(=O)N3CCC[C@@H]3C(N)=O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: FWBXPFJPDWWLBB-GJICFQLNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.57, ALogP 3.04, HBA 4, HBD 2, PSA 102.31, QED 0.72
Compound (SMILES): Cc1ccc(-c2c(CC(=O)NCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: ORSXPXSQMWTMRC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.49, ALogP 2.77, HBA 4, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): COc1cccc(N2CCN(CCCCn3cnc4c(cnc5ccccc54)c3=O)CC2)c1.Cl.Cl
InChIKey: MQSXPCWSWXIYNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.55, ALogP 3.56, HBA 7, HBD 0, PSA 63.49, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCn2cnc3c(cnc4cc(C)ccc43)c2=O)CC1.Cl.Cl
InChIKey: HDKCGUJTTCBBDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane by radioligand binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.52, ALogP 3.08, HBA 7, HBD 0, PSA 63.49, QED 0.45
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.Cl.Cl
InChIKey: KLHMHYDSNNINBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 560.48, ALogP 3.48, HBA 8, HBD 2, PSA 92.09, QED 0.46
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2ccn(CCCN3CCCC3)c2c1)c1cccs1
InChIKey: VYEXWSNMEIENDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine into [3H]-L-citrulline by radiometric method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.53
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: GQROKINCBADIKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 507.68, ALogP 5.41, HBA 5, HBD 1, PSA 53.4, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)c2C)CC1.Cl.Cl.Cl
InChIKey: JYUAHTUNBVFGGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 528.1, ALogP 5.75, HBA 5, HBD 1, PSA 53.4, QED 0.3
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccccc1OC.Cl.Cl
InChIKey: HLJSHTGLXJFIPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.69, ALogP 4.7, HBA 6, HBD 1, PSA 62.63, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CC(O)CNC(=O)c2nc(C)n(-c3cccc(Cl)c3)c2C)CC1.Cl.Cl.Cl.Cl
InChIKey: HHKSZLSPNQMMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 182.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 516.47, ALogP 4.02, HBA 6, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C.Cl.Cl
InChIKey: OEVPCXMTWJIQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 463.6, ALogP 4.19, HBA 5, HBD 1, PSA 53.4, QED 0.53
Compound (SMILES): CN1CCCC(n2ccc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: DFZYLTGCFLZQQY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.51, ALogP 4.8, HBA 4, HBD 2, PSA 44.05, QED 0.53
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C.Cl.Cl.Cl
InChIKey: IXWZIHDBVQYVSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 512.05, ALogP 3.37, HBA 7, HBD 2, PSA 82.86, QED 0.48
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIKey: SVYQLZGVECCISN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.61, ALogP 4.05, HBA 5, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): CCCn1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c1C.Cl.Cl
InChIKey: RVDGYYJVZIZWPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 839.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.59, ALogP 2.44, HBA 6, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): CCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: QKKGTZYAXGQHHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1.Cl.Cl.Cl.Cl
InChIKey: CGWQHMXRAWXWKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 548.52, ALogP 6.1, HBA 5, HBD 1, PSA 53.4, QED 0.27
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.Cl.Cl.Cl.Cl
InChIKey: FYYYKBVBZNOVGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CN(C)CCCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: XAYVRNOELPCVSG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 326.47, ALogP 4.09, HBA 4, HBD 2, PSA 44.05, QED 0.53
Compound (SMILES): CN1CCC[C@@H]1CCn1ccc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: YWJUSXRUAHBENQ-ZEECNFPPSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline by radiometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.51, ALogP 4.62, HBA 4, HBD 2, PSA 44.05, QED 0.52
Compound (SMILES): CNC(=N)NCCC[C@H](N)C(=O)O.Cl.Cl
InChIKey: QENBDYJOOYWVEV-XRIGFGBMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Sf9 cells assessed as inhibition of conversion of [3H]-L-arginine to [3H]-L-citrulline after 45 mins by liquid scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 188.23, ALogP -1.08, HBA 3, HBD 5, PSA 111.23, QED 0.21
Compound (SMILES): CN1CCC(N2CCCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: SXTUVGROIIVATB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 354.52, ALogP 4.03, HBA 4, HBD 2, PSA 42.36, QED 0.65
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCCN2C1CCNCC1)c1cccs1
InChIKey: ZCBRBLDHBXTQSQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCNC[C@H]1c1ccccc1.Cl.Cl
InChIKey: ONXQEJJADHLNRM-MPGISEFESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 380.41, ALogP 3.83, HBA 4, HBD 2, PSA 42.52, QED 0.8
Compound (SMILES): Cl.Cl.NCCCC[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: GHHCJMQDEPYRQO-WVFPUEBHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 461.65, ALogP 0.4, HBA 8, HBD 5, PSA 150.78, QED 0.16
Compound (SMILES): Cc1cc(C)nc(NC(=N)Nc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)n1.Cl.Cl
InChIKey: JAYMSPUGZPIAHN-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 439.5, ALogP 3.06, HBA 6, HBD 5, PSA 148.96, QED 0.3
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1.Cl.Cl
InChIKey: ZPFLTZZTKXDRFH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in baculovirus infected insect Sf9 cells assessed as conversion of [3H]-L-arginine to [3H]-L-citrulline
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.46, ALogP 3.99, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3[C@@H](C1)C2.Cl.Cl.Cl
InChIKey: ATQFEISZXNXEOD-XDFFCZIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 mins by spectrophotometry
Measurement: IC50 = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=N)c4ccsc4)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: MBYCWDOYSWELHL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.66, ALogP 5.87, HBA 6, HBD 2, PSA 66.17, QED 0.21
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(C)=N)ccc3n2CCN(CC)CC)cc1.Cl.Cl
InChIKey: FQLBXPUMCRWVDC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.56, ALogP 4.78, HBA 5, HBD 2, PSA 66.17, QED 0.38
Compound (SMILES): CCNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: GGLSOESEHXIHJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential assessed as reduction in tail current amplitude by conventional patch clamp assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.49, ALogP 3.55, HBA 4, HBD 3, PSA 51.15, QED 0.43
Compound (SMILES): Cl.Cl.N=C(Nc1ccc2c(c1)CCN2C1CCCNC1)c1cccs1
InChIKey: WAIKTIFJOLZDCZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 326.47, ALogP 3.3, HBA 4, HBD 3, PSA 51.15, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(N)ccc12.Cl.Cl
InChIKey: GPBNRJLNXPIKNT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 349.39, ALogP 2.15, HBA 6, HBD 2, PSA 100.34, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: NZQYLUWUDLRUBT-LYHVUQJVSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 561.67, ALogP 2.22, HBA 6, HBD 3, PSA 103.01, QED 0.47
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1.Cl.Cl
InChIKey: GRYIXOZOLFTCEB-XBEDFABESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 597.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: RTJWJNKDXKNCMV-UMCKCDGNSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of human recombinant His-tagged cIAP1 protein BIR3 domain (250 to 350 amino acid residues) using biotinylated-Smac as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 537.71, ALogP 2.17, HBA 6, HBD 3, PSA 110.85, QED 0.49
Compound (SMILES): COc1ccc2c(c1OCCNC[C@@H]1COc3ccccc3O1)NCC2.Cl.Cl
InChIKey: WNDMPEJJAWXNBF-QCUBGVIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OHDPAT from 5-HT1A receptor in rat hippocampal membranes after 30 mins
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.42, ALogP 2.47, HBA 6, HBD 2, PSA 60.98, QED 0.74
Compound (SMILES): CC(=O)SCC(=O)CCCCCNCCCN.Cl.Cl
InChIKey: QFGFIRFDFWZOOE-UHFFFAOYSA-N
Target: Acetylpolyamine amidohydrolase (SINGLE PROTEIN), Mycoplana ramosa
UniProt: Q48935
Assay: Inhibition of Mycoplana ramosa APAH expressed in Escherichia coli BL21 (DE3) using BML-KI104 as substrate after 30 mins by fluorimetric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 260.4, ALogP 1.33, HBA 5, HBD 2, PSA 72.19, QED 0.55
Compound (SMILES): CC(C)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIKey: KLLZZBCNCOVHMC-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 4.8, HBA 3, HBD 0, PSA 21.06, QED 0.67
Compound (SMILES): Cl.Cl.N#Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1
InChIKey: LHCYBWUYMHJLFH-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.41, ALogP 3.55, HBA 4, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): Cl.Cl.N#Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21
InChIKey: CFOCXMAURSQWOA-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley rat spleen microsomal fractions assessed as carbon monoxide formation from methemalbumin after 10 mins by gas chromatography analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.41, ALogP 3.55, HBA 4, HBD 0, PSA 44.85, QED 0.74
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)CC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: DJOXPWCORVJOEF-UZHKHKMISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 432.65, ALogP 5.48, HBA 3, HBD 1, PSA 26.71, QED 0.6
Compound (SMILES): CN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1.Cl.Cl
InChIKey: XEZDTNPNVDUMNH-MQPHJAPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 20.92 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.56, ALogP 4.36, HBA 3, HBD 2, PSA 35.5, QED 0.78
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](NCC3CC3)C[C@]1(c1cccc(O)c1)C2.Cl.Cl
InChIKey: KFUVRHVRNVTSSY-IPQXLIFSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 13.67 nM (pChEMBL 7.860000133514404)
Descriptors: MW 418.63, ALogP 5.14, HBA 3, HBD 2, PSA 35.5, QED 0.62
Compound (SMILES): Cl.Cl.Nc1ccc2cc(CCNCc3cccc(F)c3)ccc2n1
InChIKey: FOIHLMXHVUEYFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki > 5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 295.36, ALogP 3.29, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): Cl.Cl.Nc1ccc2cc(CCNCCCc3cccc(F)c3)ccc2n1
InChIKey: WWTNNIWVMUPYMQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 323.41, ALogP 3.72, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1
InChIKey: LZYBXWBUECDVSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 309.39, ALogP 3.33, HBA 3, HBD 2, PSA 50.94, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: VNMVGOWYLMWQSX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.45, ALogP 3.75, HBA 6, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2)c1
InChIKey: ZRNPRCBPMIHYCN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.44, ALogP 4.04, HBA 6, HBD 1, PSA 78.83, QED 0.74
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCSCC4)sc3n2)c1
InChIKey: YCHMESNXFSLLRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.5, ALogP 3.36, HBA 7, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CC=CCC4)sc3n2)c1
InChIKey: BIXBUGXIDIEPGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 347.45, ALogP 3.57, HBA 6, HBD 1, PSA 78.83, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)c1
InChIKey: XAJHCZJNDNZUFV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.44, ALogP 3.41, HBA 6, HBD 1, PSA 78.83, QED 0.79
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)C[C@H](C)O1
InChIKey: GNNIDQWFVPVSBY-BETUJISGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.49, ALogP 3.42, HBA 7, HBD 1, PSA 88.06, QED 0.75
Compound (SMILES): N#Cc1ccccc1-c1nc(N)c2cc(CN3CCC(F)CC3)sc2n1
InChIKey: PSCRTJGQNSAVHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 367.45, ALogP 3.75, HBA 6, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)cc1
InChIKey: LLSVDVIGFICOOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.45, ALogP 3.75, HBA 6, HBD 1, PSA 78.83, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(CN4CC=CCC4)sc3n2)cc1
InChIKey: NWQCURNMEYVHSM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.45, ALogP 3.57, HBA 6, HBD 1, PSA 78.83, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2nc(N)c3cc(CN4CC=CC4)sc3n2)cc1
InChIKey: OPEZERINHDFXCD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.42, ALogP 3.18, HBA 6, HBD 1, PSA 78.83, QED 0.74
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(CN3CC=CC3)cc12
InChIKey: LXMMASHDRNGXEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 376.41, ALogP 4.33, HBA 5, HBD 1, PSA 55.04, QED 0.69
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: UMNXUNOTCQHTKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.44, ALogP 4.89, HBA 5, HBD 1, PSA 55.04, QED 0.62
Compound (SMILES): Nc1nc(-c2ccc(C(F)(F)F)cc2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: CEDCRUAELANTLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.44, ALogP 4.89, HBA 5, HBD 1, PSA 55.04, QED 0.62
Compound (SMILES): Nc1nc(-c2ccccc2C(F)(F)F)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: OBQPCNCRGWNZJC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 4.89, HBA 5, HBD 1, PSA 55.04, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: ZAJPWJCBUPHEPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.54, ALogP 3.28, HBA 7, HBD 1, PSA 89.18, QED 0.7
Compound (SMILES): Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: JGSSXUYKSAJDAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 387.44, ALogP 3.78, HBA 7, HBD 1, PSA 98.18, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: LBWAFIRGJIWRIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.52, ALogP 3.58, HBA 6, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(CN4CCC(F)CC4)sc3n2)c1
InChIKey: QWQFGAWZZRDXJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.47, ALogP 3.88, HBA 6, HBD 1, PSA 64.27, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1
InChIKey: JTJVQXRKECVAJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 356.45, ALogP 2.78, HBA 7, HBD 1, PSA 73.5, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2)c1
InChIKey: IUBYJIUUGRQPSE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 390.46, ALogP 4.18, HBA 6, HBD 1, PSA 64.27, QED 0.72
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: SBMHJHSFJKIETP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 345.25, ALogP 4.77, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): COc1ccc(C=O)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIKey: OUOCMYLFNSTZGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 345.61, ALogP 5.05, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccc2c(c1)OCC2
InChIKey: OCAYOGDDVLHBDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.38, ALogP 3.99, HBA 4, HBD 1, PSA 68.27, QED 0.73
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(-c2cccc3ccccc23)o1
InChIKey: HRAUSGJSKUTSRK-KEBDBYFISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 EROD activity expressed in Escherichia coli JM109 assessed as inhibition of de-ethylation of 7-ethoxyresorufin to resorufin by spectrofluorometric analysis
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 288.31, ALogP 3.57, HBA 5, HBD 0, PSA 56.21, QED 0.54