lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: WNHCLTRZVPZNOS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 579.23, ALogP 9.79, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: NGVCRUNCIYXKEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes after 45 min incubation
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): C=CCN(CC=C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc21.Cl.Cl
InChIKey: RBVFTGBUPBGELC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.48, ALogP 3.73, HBA 7, HBD 2, PSA 79.1, QED 0.39
Compound (SMILES): CC1CN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC(C)N1.Cl.Cl.Cl
InChIKey: KMFLFXBMRZINGM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory concentration against herpes simplex virus type 2 thymidine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.51, ALogP 2.74, HBA 8, HBD 3, PSA 91.13, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3(C)CC3)CN2)CC1.Cl.Cl
InChIKey: SAHXQJNTLOOPJJ-MBLUMGMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration of compound at 50% maximum cAMP accumulation mediated by human melanocortin 4 receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 597.82, ALogP 3.69, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): CP(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: GCZPTWOGXDBENT-WCCKRBBISA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 181.13, ALogP -0.31, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ncccn2)CC1
InChIKey: IYKPHDLXUIZTPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 in rat striatum membrane using [3H]raclopride as radioligand
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 410.91, ALogP 3.92, HBA 5, HBD 0, PSA 58.56, QED 0.53
Compound (SMILES): Cl.N[C@@H](CCP(=O)(O)CO)C(=O)O
InChIKey: PSRURHZIGFTKJI-WCCKRBBISA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 197.13, ALogP -0.99, HBA 4, HBD 4, PSA 120.85, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: LWHTUDCCWJHTOM-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.73, ALogP 7.1, HBA 2, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): C[C@@H](N)P(=O)(O)CC[C@H](N)C(=O)O.Cl
InChIKey: UQLYWMMBBDDWEV-FHAQVOQBSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A9C5
Assay: Binding affinity towards glutamine synthetase
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 210.17, ALogP -0.64, HBA 4, HBD 4, PSA 126.64, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N1CCC(C2CCN(C)CC2)CC1.Cl
InChIKey: MIPPQSMGXUIDMK-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 434.75, ALogP 7.44, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.Cl
InChIKey: FRUCNQBAWUHKLS-PFEQFJNWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonistic activity at rat CCR1 in CHO-K1 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIKey: QIIWQTPLOBXMPA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity for rat estrogen receptor beta
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.68, ALogP 6.07, HBA 5, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCN1CCC(NC2CCNCC2)CC1.Cl
InChIKey: CXCCWMFSHSCVTN-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 393.7, ALogP 5.88, HBA 3, HBD 2, PSA 27.3, QED 0.32
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: GIIGOLSRWHPRTD-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 364.62, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCNCC1.Cl
InChIKey: IROAKSCQFSGPRZ-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.58, ALogP 5.19, HBA 2, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCN1CCN(N)CC1.Cl
InChIKey: UMCYGOFMOSDSGD-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.56, ALogP 4.57, HBA 3, HBD 1, PSA 32.5, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1.Cl
InChIKey: QLNDCGXDJANULA-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.75, ALogP 7.44, HBA 2, HBD 0, PSA 23.55, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.Cl
InChIKey: BUCLTGYHCZKFSR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity for rat estrogen receptor beta
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 517.65, ALogP 6.27, HBA 6, HBD 1, PSA 76.07, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N1CCC(C2CCNCC2)CC1.Cl
InChIKey: DUEPTAHDYFJSQR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 392.67, ALogP 6.32, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCNN1CCNCC1.Cl
InChIKey: OPWLDBYHICQLDM-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 311.56, ALogP 4.49, HBA 3, HBD 2, PSA 27.3, QED 0.44
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: QPHVMNOEKKJYJO-MJWSIIAUSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  914.89 nM (pChEMBL 6.039000034332275)
Descriptors: MW 499.53, ALogP -0.16, HBA 11, HBD 6, PSA 197.74, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)C1CCN(CCNC=O)CC1.Cl
InChIKey: YOOHZUDLAQSBBY-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.66, ALogP 4.65, HBA 3, HBD 2, PSA 61.44, QED 0.24
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-LEPQLVSLSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 125.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-AAQZBYNGSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LVSCNFZMOLXJIG-IKQCTISISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-BKKAJCFXSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)C2
InChIKey: LVSCNFZMOLXJIG-YRQBBWGMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.47, ALogP -3.92, HBA 7, HBD 9, PSA 235.83, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-WWYGBNOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
InChIKey: QUXAGEDMOIAIGG-XXIQNXCHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from ERbeta
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 487.55, ALogP 6.84, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): Cl.Oc1ccc2c3c(ccc2c1)-c1cc(F)cc(F)c1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
InChIKey: QUXAGEDMOIAIGG-JMAPEOGHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from ERbeta
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 487.55, ALogP 6.84, HBA 4, HBD 1, PSA 41.93, QED 0.33
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Br)c(NCCNc2nc(O)nc(O)c2Br)n1
InChIKey: VWHIDMXMUZLBFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 438.04, ALogP 1.14, HBA 10, HBD 6, PSA 156.54, QED 0.37
Compound (SMILES): Cl.OCC1CCN(c2nc(O)nc(O)c2Br)CC1
InChIKey: GQEHWPKBZPJNDL-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 304.14, ALogP 0.86, HBA 6, HBD 3, PSA 89.71, QED 0.75
Compound (SMILES): Cl.OCC1CCCN(c2nc(O)nc(O)c2Br)C1
InChIKey: ADLHHLZVQNILMT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.14, ALogP 0.86, HBA 6, HBD 3, PSA 89.71, QED 0.75
Compound (SMILES): Cl.OCCC1CCN(c2nc(O)nc(O)c2Cl)CC1
InChIKey: CRQFGYQFQOYTFD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.72, ALogP 1.14, HBA 6, HBD 3, PSA 89.71, QED 0.77
Compound (SMILES): Cl.OCC1CCCCN1c1nc(O)nc(O)c1Br
InChIKey: BWRZIISCJHEDSC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.14, ALogP 1, HBA 6, HBD 3, PSA 89.71, QED 0.76
Compound (SMILES): Cl.OCC1CCCN(c2nc(O)nc(O)c2Cl)C1
InChIKey: OTPQPUXGCJADQP-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.69, ALogP 0.75, HBA 6, HBD 3, PSA 89.71, QED 0.73
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCOCC2)n1
InChIKey: ATGBJYOQEQMZHR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 276.09, ALogP 0.49, HBA 6, HBD 2, PSA 78.71, QED 0.78
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(NC2CC2)n1
InChIKey: CUQFSKAHEOAMRH-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 246.06, ALogP 1.22, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIKey: XGCQBFAGKHCCMK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): Cl.Cn1cc2c(nc(NC(=O)Nc3ccccn3)n3nc(-c4ccco4)nc23)n1
InChIKey: VDZUWSJFZZVUNH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 375.35, ALogP 2.31, HBA 9, HBD 2, PSA 128.06, QED 0.5
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: BLFQGGGGFNSJKA-XHXSRVRCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-MELYUZJYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-LINSIKMZSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.NCCc1c[nH]c2ccc(O)cc12
InChIKey: MDIGAZPGKJFIAH-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): Cl.Oc1nc(O)c(Br)c(N2CCC2)n1
InChIKey: COPRCCHJEUKSCN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 246.06, ALogP 0.86, HBA 5, HBD 2, PSA 69.48, QED 0.77
Compound (SMILES): C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: UWYBMGBXHNOTPP-OALZAMAHSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05182
Assay: Inhibition of rat liver CYP2E1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): Cl.NNC/C(=C/F)c1ccccc1
InChIKey: RROKVPAOLJHHES-BORNJIKYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.2, ALogP 1.46, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): C=C(CNN)c1ccccc1.Cl
InChIKey: SSRWZZHWIPKMCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 148.21, ALogP 1.16, HBA 2, HBD 2, PSA 38.05, QED 0.5
Compound (SMILES): Cl.OCCC1CCN(c2nc(O)nc(O)c2Br)CC1
InChIKey: UMZLGOBBRXUGIC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.17, ALogP 1.25, HBA 6, HBD 3, PSA 89.71, QED 0.78
Compound (SMILES): C=C(CNN)c1ccc(F)cc1.Cl
InChIKey: BFBOKQZHPXQQBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 166.2, ALogP 1.3, HBA 2, HBD 2, PSA 38.05, QED 0.52
Compound (SMILES): C=C(CNN)c1ccc(Cl)cc1.Cl
InChIKey: UYHBBRNZXFPZDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 182.65, ALogP 1.82, HBA 2, HBD 2, PSA 38.05, QED 0.55
Compound (SMILES): Cl.NNc1nc(O)nc(O)c1Cl
InChIKey: CEUAYFMFBGNGQD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 176.56, ALogP -0.17, HBA 6, HBD 4, PSA 104.29, QED 0.35
Compound (SMILES): Cl.NNc1nc(O)nc(O)c1Br
InChIKey: FSNHPVKPJNIXAD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 221.01, ALogP -0.06, HBA 6, HBD 4, PSA 104.29, QED 0.39
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCCCC2)n1
InChIKey: BOUXRWRHUIDMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.67, ALogP 1.53, HBA 5, HBD 2, PSA 69.48, QED 0.76
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCC2)n1
InChIKey: QJLBGSOCFRJZHB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 201.61, ALogP 0.75, HBA 5, HBD 2, PSA 69.48, QED 0.7
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCOCC2)n1
InChIKey: HYEIMQTUVHKNSV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 231.64, ALogP 0.38, HBA 6, HBD 2, PSA 78.71, QED 0.73
Compound (SMILES): Cl.Oc1nc(O)c(Cl)c(N2CCCC2)n1
InChIKey: OLFJRMXJJURDNE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human TP expressed in V79 cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 215.64, ALogP 1.14, HBA 5, HBD 2, PSA 69.48, QED 0.74
Compound (SMILES): Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
InChIKey: OQXHDVFOGPLGCK-SNYZSRNZSA-N
Target: Tryptase (SINGLE PROTEIN), Mus musculus
UniProt: Q02844
Assay: Inhibition of mouse tryptase
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 617.48, ALogP 5.98, HBA 7, HBD 2, PSA 120.34, QED 0.13
Compound (SMILES): Cc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1.Cl
InChIKey: WIJPKWWLSCQPHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.37, ALogP 3.61, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): Cl.Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
InChIKey: DJBGRCOOQBULMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 324.9, ALogP 4.35, HBA 4, HBD 0, PSA 17.82, QED 0.81
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1-alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: WGUYPESPPJOOPZ-HZPIKELBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of radio-isotope labeled MIP1-alpha binding to human recombinant CCR5
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 481.73, ALogP 5.33, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.Cl
InChIKey: GASPARHQYMAFGL-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.47, ALogP 1.76, HBA 6, HBD 1, PSA 96.83, QED 0.65
Compound (SMILES): CCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: OPKLSYUXWNQNIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.62, ALogP 4.6, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1.Cl
InChIKey: FGXRSPOVLBFQDL-ZMBIFBSDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): F.O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: CNGFCYGOJBXWEB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cl.Clc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: IBUZSMCHAASZTO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-GJFSDDNBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR4 expressed in CHO cells assessed as inhibition of human MCD-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCN2CCCCC2)CC1.Cl.Cl
InChIKey: ZKWSZOLIABBUGS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 339.53, ALogP 4.53, HBA 2, HBD 1, PSA 22.27, QED 0.86
Compound (SMILES): Cl.Cl.Oc1nc2ccccc2n1C1CCN(CCCN2CCCCC2)CC1
InChIKey: GPAHIWMBRAVKLH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 342.49, ALogP 3.25, HBA 5, HBD 1, PSA 44.53, QED 0.91
Compound (SMILES): CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: MQLPJHNIFFGCRL-JIDHJSLPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human recombinant CCR4 expressed in CHO cells assessed as inhibition of human MCD-stimulated calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.66, ALogP 4.41, HBA 3, HBD 1, PSA 52.65, QED 0.52
Compound (SMILES): CCCCN1C(=O)C(CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2.Cl
InChIKey: HUECWOAULRMBJK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of radio-isotope labeled MCP1 binding to human recombinant CCR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.69, ALogP 4.8, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): Cl.Nc1cccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: RHNSOGXSDUYMES-DTRWSJPISA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen HO1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: SXYHQSKOLZQQPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 339.53, ALogP 4.61, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): CCCCN1C(=O)C(CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: PIMBSDCVZVPYEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 517.71, ALogP 5.91, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cl.N=C(N)c1ccccc1
InChIKey: LZCZIHQBSCVGRD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: OSWFUFTXUNZOEF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.5, ALogP 4.22, HBA 2, HBD 1, PSA 22.27, QED 0.89
Compound (SMILES): Cl.Cl.Cn1cc(C2CCN(CCCN3CCCCC3)CC2)c2ccccc21
InChIKey: QMGIYPYKKBMQEC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 339.53, ALogP 4.23, HBA 3, HBD 0, PSA 11.41, QED 0.81
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCCCN4CCCCC4)CC3)c[nH]c2c1
InChIKey: MZDFHYLRHMOQGE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]prazosin from adrenergic alpha-1B receptor in rat liver membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 353.55, ALogP 5, HBA 2, HBD 1, PSA 22.27, QED 0.71
Compound (SMILES): Br.N=C(N)NCCSC(=N)N
InChIKey: IWTDNEMUIUNTEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 161.23, ALogP -0.9, HBA 3, HBD 5, PSA 111.77, QED 0.21
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1.Cl
InChIKey: YIQFFQJVNKNCNB-FSRHSHDFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)noc2c1
InChIKey: PDSUZKHTPFLIIA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.47, ALogP 3.88, HBA 4, HBD 0, PSA 32.51, QED 0.83
Compound (SMILES): Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1
InChIKey: RTEHYRKTDNRHNE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from adrenergic alpha-1A receptor in rat submaxillary gland membranes
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.48, ALogP 4.49, HBA 3, HBD 0, PSA 19.62, QED 0.81
Compound (SMILES): Cl.NCCc1c[nH]cn1
InChIKey: IVCJGQQPPHYHBS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 111.15, ALogP -0.09, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Cl.Cl.Clc1ccc(C2CC3CCCC2N3)cn1
InChIKey: QPEBQSQMNCADEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I-alpha]-Bungarotoxin from alpha-7 nAChR in rat hippocampal membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 222.72, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Cl.Cl.Cl.Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: HABSLZMWZQHCDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I-alpha]-Bungarotoxin from alpha-7 nAChR in rat hippocampal membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: URABJMZZEPRJEN-USAYTKQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.23, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.O=C(CCc1ccccc1)Cn1ccnc1
InChIKey: RYLAADATXKIUGY-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 214.27, ALogP 2.08, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): Cl.c1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: DOYYIADXMQEUOW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.26, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): Cl.OC(CCc1ccccc1)Cn1ccnc1
InChIKey: NGSNCLSYTYANAL-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 216.28, ALogP 1.88, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): Cl.Ic1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: HEEWUHLZYUCUID-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.22, ALogP 2.86, HBA 4, HBD 0, PSA 36.28, QED 0.74
Compound (SMILES): Cl.OC(CCc1ccc(F)cc1)Cn1ccnc1
InChIKey: BGCJRPMXGUEHSN-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 234.27, ALogP 2.02, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): Cl.OC(CCc1ccc(Br)cc1)Cn1ccnc1
InChIKey: KOWXYHJKXZFKST-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 295.18, ALogP 2.64, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): Cl.OC(CCc1ccc(I)cc1)Cn1ccnc1
InChIKey: GYKICXKDQTWYIQ-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 342.18, ALogP 2.48, HBA 3, HBD 1, PSA 38.05, QED 0.85
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3c(F)cccc3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: BAQYWGBCOAKLHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat cortical membrane
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3cccc(F)c3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: ZLNBFWGNXAOCFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat cortical membrane
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3ccccc3-c3ccc(F)cc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: VLPFGINLTRNXFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat cortical membrane
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.c1ccc([C@H]2CCCN3CCCC[C@H]23)cc1
InChIKey: LDFFZPCCAMAFIV-CTHHTMFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 215.34, ALogP 3.42, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.Clc1ccc([C@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-XRZFDKQNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Cl.O=C(CCc1ccc(Br)cc1)Cn1ccnc1
InChIKey: XDEYUVAHLOAEOC-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO2
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 293.16, ALogP 2.85, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): Cl.c1ccc(C2CCCNC2)cc1
InChIKey: OKVMJYYCFLIGFJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cl.OC[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: MSIFGLUPJBRFEM-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 205.3, ALogP 1.9, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): Cl.Clc1ccccc1[C@H]1CCCN2CCCC[C@H]12
InChIKey: GJFINOOLQPMROU-SWYZXDRTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 249.78, ALogP 4.07, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.Clc1ccc([C@@H]2CCCN3CCCC[C@H]23)cc1Cl
InChIKey: VCVXXEBJSGAQKK-SBKWZQTDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 284.23, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN1CCCC[C@@H]1[C@H](C)c1ccccc1.Cl
InChIKey: AMYYJMGXYWKTED-SWYZXDRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.36, ALogP 3.66, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COC[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
InChIKey: BDMVVSRHZLDDIQ-DTPOWOMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 219.33, ALogP 2.56, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Cl.O[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: URABJMZZEPRJEN-RFMLDLTKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 300.23, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cl.OC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1
InChIKey: YPADRBKCIWLELG-HTMVYDOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 274.19, ALogP 3.21, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-KZCZEQIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)C2CCN(C(C)C)CC2)CC1.Cl
InChIKey: ISYSUUGKBGYVMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat cortical membrane
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 545.79, ALogP 6.83, HBA 4, HBD 0, PSA 18.95, QED 0.25
Compound (SMILES): CC(C)N1CCC(C(CN2CCN(CCCc3cccc(F)c3-c3ccccc3)CC2)c2ccc(F)cc2)CC1.Cl
InChIKey: XIBZNXMOPGDVLO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat cortical membrane
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 545.76, ALogP 7.09, HBA 3, HBD 0, PSA 9.72, QED 0.27
Compound (SMILES): Cl.O=C1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YVWYIMFBIMNBKF-SWYZXDRTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.21, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CO[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: WDSMSCHEQIXUJD-GBEOHXTHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.37, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1.Cl
InChIKey: XJNKFUUVWLYXGD-XJEXWWMKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC[C@@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: HUUJMSFYDLFPNY-PFPPSEMHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 312.28, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)[C@H]1CCCCN1.Cl
InChIKey: DVEWKRYAJZPASK-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 267.76, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cl.O[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: ZYCQOOTTYWMTMZ-USAYTKQKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 231.34, ALogP 2.39, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC[C@H]1CCN2CCCC[C@@H]2[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: HUUJMSFYDLFPNY-YGCKJKTASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat cortical tissue
Measurement: Ki = 98.8 nM (pChEMBL 7)
Descriptors: MW 312.28, ALogP 5.36, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cl.c1ccc(CC2CCCCN2)cc1
InChIKey: QJPBYKFOQQDQSA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 175.28, ALogP 2.37, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(NCC(=O)O)c2)N=C(C2CCCCC2)c2ccccc21.Cl
InChIKey: QCOBAQOMENOYBE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 547.66, ALogP 4.96, HBA 6, HBD 3, PSA 131.41, QED 0.41
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2cccc(OCCN3CCCC3)c2)n2cncc12.Cl
InChIKey: BSTFJGQIBMKGMB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.55, ALogP 5.23, HBA 6, HBD 1, PSA 54.69, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12.Cl
InChIKey: LOSGPNWYZDEGGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1.Cl
InChIKey: AKLFWARHTOZNAH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(=O)O)C(C)C)ccc1OC.Cl
InChIKey: YEHGVHAPOXQIIT-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.65, ALogP 2.62, HBA 7, HBD 4, PSA 140.34, QED 0.23