lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: KSKOKUBPUSATCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 280.8, ALogP 3.27, HBA 3, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): CC(C)OCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1
InChIKey: HFJPQKBQGCFBQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 296.8, ALogP 2.65, HBA 4, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: FTQBIVFBXYAAQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 257.34, ALogP 2.67, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): CC(C)CC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: HXVMFBSINMZKRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 271.36, ALogP 2.91, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1
InChIKey: WMONHIUXMOXBDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.42, ALogP 3.69, HBA 3, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CNC1
InChIKey: MDLYPVGOCJZPGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 290.37, ALogP 3.18, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: XAXSEOKNXMOLKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.33, ALogP 4.01, HBA 6, HBD 0, PSA 62.19, QED 0.53
Compound (SMILES): Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccc21
InChIKey: WDIGEJBRJMLFMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.75, ALogP 4.66, HBA 5, HBD 0, PSA 52.96, QED 0.5
Compound (SMILES): Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3)ccc21
InChIKey: YKOUXSMVMVBXAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 by enzyme immunoassay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 377.3, ALogP 4.14, HBA 5, HBD 0, PSA 52.96, QED 0.49
Compound (SMILES): CC(C)NC(=O)N1OCC2COc3ccccc3C21
InChIKey: QCOXDBDSLDYUJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.1, HBA 3, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CCCNC(=O)N1OCC2COc3ccccc3C21
InChIKey: FJAWHIHJOBMAGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 2.1, HBA 3, HBD 1, PSA 50.8, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)N1OCC2COc3ccccc3C21
InChIKey: IYUBLQIEZBXVPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 3.03, HBA 3, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)N1OCC2COc3ccccc3C21
InChIKey: KEJNQMKMKQWBFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.49, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCCCNC(=O)N1OCC2COc3ccccc3C21
InChIKey: ZSCYFUTWSIRJTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 2.49, HBA 3, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)N1OCC2COc3ccccc3C21
InChIKey: SJQMQJGTHPJVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5HT2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.52, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): CN(C)C(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: DWYGOWJEVXYBMF-XUVXKRRUSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.36, ALogP 2.51, HBA 6, HBD 2, PSA 114.4, QED 0.53
Compound (SMILES): CC(C)NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: FELVRPFPVAZAFZ-PWRODBHTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 525.39, ALogP 2.95, HBA 6, HBD 3, PSA 123.19, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: DZJZWOCPHOOKEG-PWRODBHTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.41, ALogP 3.34, HBA 6, HBD 3, PSA 123.19, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NC1CC1
InChIKey: WFRWRDPACMNSEM-PWRODBHTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 523.37, ALogP 2.7, HBA 6, HBD 3, PSA 123.19, QED 0.44
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1nc2ccccc2s1
InChIKey: NXXULCNLVLCQMW-QPTUXGOLSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 616.48, ALogP 4.67, HBA 8, HBD 3, PSA 136.08, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCC1c1nccn1Cc1ccc(Cl)cc1
InChIKey: LIYROGPUOXOGKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.88, ALogP 5.97, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nnnn1Cc1ccc(Cl)cc1
InChIKey: UZGGVASWAMSMGY-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.85, ALogP 4.76, HBA 5, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1ncnn1Cc1ccc(Cl)cc1
InChIKey: MEHCDBNKCYYTEQ-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.86, ALogP 5.37, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nc([C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)n(Cc2ccc(Cl)cc2)n1
InChIKey: GYPPYQPUGNTQFF-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.89, ALogP 5.68, HBA 4, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccccc2Cl)CC1)c1cc(O)c(O)c(O)c1
InChIKey: ZAGDTSBTYNGUEB-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 19270 nM (pChEMBL 4.710000038146973)
Descriptors: MW 459.93, ALogP 2.43, HBA 6, HBD 4, PSA 113.34, QED 0.29
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2ccccc2[N+](=O)[O-])CC1)c1cc(O)c(O)c(O)c1
InChIKey: OYSKULJUVLIWHX-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 31310 nM (pChEMBL 4.5)
Descriptors: MW 470.48, ALogP 1.69, HBA 8, HBD 4, PSA 156.48, QED 0.15
Compound (SMILES): O=C(NCCCN1CCN(C(=O)/C=C/c2cccc(O)c2)CC1)c1cc(O)c(O)c(O)c1
InChIKey: TVPZZEYTFQPFSH-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 15410 nM (pChEMBL 4.809999942779541)
Descriptors: MW 441.48, ALogP 1.49, HBA 7, HBD 5, PSA 133.57, QED 0.25
Compound (SMILES): NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)n1
InChIKey: ILSXMIVMEKRQPZ-ZSHCYNCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.41, ALogP 2.15, HBA 5, HBD 1, PSA 81.34, QED 0.9
Compound (SMILES): NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIKey: JPHCSQTXZXZBMR-RUYXUALKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 354.43, ALogP 3.5, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc(C(N)=O)c1
InChIKey: LJTNAYABPZKATH-KXTWHKPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1ccc(C(N)=O)cc1O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIKey: JTJFSCIURFCZGE-PMOLBWCYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cccc1C(N)=O
InChIKey: MCFXYDVDYPKNHH-BWTSREIZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 4176 nM (pChEMBL 5.380000114440918)
Descriptors: MW 350.46, ALogP 3.67, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): COc1ccc(OCCCOc2nc3ncccc3c(=O)[nH]2)cc1
InChIKey: LAFAXHMHSJXTIK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.34, ALogP 2.17, HBA 6, HBD 1, PSA 86.33, QED 0.67
Compound (SMILES): O=c1[nH]c(COCCc2ccccc2F)nc2ncccc12
InChIKey: PXVKCKHQSQLCHO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 299.3, ALogP 2.22, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=c1[nH]c(COCCc2cccc(F)c2)nc2ncccc12
InChIKey: QRTAIKYNFAOBDF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 299.3, ALogP 2.22, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): O=c1[nH]c(COCCc2ccc(F)cc2)nc2ncccc12
InChIKey: AJRBNFYXHNKFTP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of radioligand from human GPR109A
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.3, ALogP 2.22, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): COc1cc(Cc2c[nH]c(=N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIKey: ABWOMWXVKUSNFU-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 433.49, ALogP 3.5, HBA 6, HBD 2, PSA 88.69, QED 0.49
Compound (SMILES): COc1cc([C@H](O)C2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: YNUVMEAHUNFWMQ-NJNIZPKUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.5, ALogP 3.11, HBA 6, HBD 3, PSA 103.47, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)N([C@@H](C)c3ccc(F)cc3)C(=N)NC2(C)C)ccc1-n1cnc(C)c1
InChIKey: GHENKTDSKXRLKR-WCEBZYJUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 461.54, ALogP 4.62, HBA 5, HBD 2, PSA 83.24, QED 0.54
Compound (SMILES): COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1
InChIKey: PUOAETJYKQITMO-LANLRWRYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 419.5, ALogP 5.1, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1)C1CC1
InChIKey: OZHWWJKJVFUFNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.65, ALogP 6.19, HBA 5, HBD 2, PSA 62.19, QED 0.26
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3-c3ccc(F)cc3)CC2)c1
InChIKey: OGJZVHOTZCVDJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.66, ALogP 6.44, HBA 5, HBD 2, PSA 62.19, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCNc3nc4ccccc4n3-c3ccc(Cl)cc3)CC2)c1
InChIKey: PBVBPXGSZSMYCO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed in CHOK1 cells by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 503.05, ALogP 5.26, HBA 6, HBD 2, PSA 65.43, QED 0.32
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCN1
InChIKey: LPLLJFFJYKVRLO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.39, ALogP 3.72, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCNC1
InChIKey: JHBXYVBNWXENQD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.42, ALogP 3.96, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCNCC1
InChIKey: LGCPITGZBZPIIE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.42, ALogP 3.96, HBA 2, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)C1(Cc2ccccc2)CCCCNC1
InChIKey: GZMVATBMIADACI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.45, ALogP 4.35, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1
InChIKey: PMWJXJVDUJHXHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 256.35, ALogP 3.27, HBA 2, HBD 2, PSA 44.89, QED 0.82
Compound (SMILES): CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCCN1
InChIKey: WTCFDFPSNBMAOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 274.34, ALogP 3.41, HBA 2, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCCS[S+]([O-])CCC
InChIKey: XPRZAEWSYWTDSQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 166.31, ALogP 2.2, HBA 2, HBD 0, PSA 23.06, QED 0.46
Compound (SMILES): [O-][S+](Cc1ccccc1)SCc1ccccc1
InChIKey: VUJONJHZKSZFSA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 262.4, ALogP 3.78, HBA 2, HBD 0, PSA 23.06, QED 0.6
Compound (SMILES): CC(C)(C)S[S+]([O-])C(C)(C)C
InChIKey: ZFKIFCIQBZYNIQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.37, ALogP 2.98, HBA 2, HBD 0, PSA 23.06, QED 0.47
Compound (SMILES): [O-][S+](SC1CCCCC1)C1CCCCC1
InChIKey: VWEVDSRWQSDKAA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.44, ALogP 4.05, HBA 2, HBD 0, PSA 23.06, QED 0.55
Compound (SMILES): CC(C)CCS[S+]([O-])CCC(C)C
InChIKey: PPSCLEFHDJTMFD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 222.42, ALogP 3.48, HBA 2, HBD 0, PSA 23.06, QED 0.49
Compound (SMILES): CCCCCCS[S+]([O-])CCCCCC
InChIKey: FBPVGCZBKKKGRF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 250.47, ALogP 4.54, HBA 2, HBD 0, PSA 23.06, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1cccs1
InChIKey: QISZKMMCJDRPAF-YTFSRNRJSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 579.46, ALogP 3.8, HBA 7, HBD 3, PSA 123.19, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WSLYGTJBLAWGMH-UPRLRBBYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 626.49, ALogP 4.27, HBA 6, HBD 4, PSA 138.98, QED 0.18
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: JTASSQLBLFQSDP-HDYLNDSGSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 617.44, ALogP 3.47, HBA 8, HBD 3, PSA 141.65, QED 0.3
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1F
InChIKey: SEBDKUQTAVRLGT-RBZQAINGSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 577.39, ALogP 4.2, HBA 6, HBD 3, PSA 123.19, QED 0.33
Compound (SMILES): O=C(O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1OCO[C@H]1C(=O)Nc1ccccc1Cl
InChIKey: KDGCHSNISWPLLL-RBZQAINGSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of VCAM1 from VLA4 receptor in human U937 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 593.85, ALogP 4.72, HBA 6, HBD 3, PSA 123.19, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1c1nncn1Cc1ccc(Cl)cc1
InChIKey: WTDUHQZJEWVBSR-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.86, ALogP 5.37, HBA 4, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIKey: WPOWUOQNLIGLKJ-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]-MIP1-alpha from human recombinant CCR1 expressed in HEK293 cells after 4 hrs by SPA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.89, ALogP 5.68, HBA 4, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): COc1cccc([C@@H](C)NCc2ccccc2)c1
InChIKey: AWFLVVVPPDRGCE-CYBMUJFWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in presence of extracellular calcium
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.33, ALogP 3.55, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COc1cccc([C@@H](C)NCc2ccccc2Cl)c1
InChIKey: PRLUQJLALYHTLK-GFCCVEGCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in presence of extracellular calcium
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 275.78, ALogP 4.2, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1cccc([C@@H](C)NCc2cccc(-c3ccccc3Cl)c2)c1
InChIKey: OQHFIXRNQOQRHM-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in presence of extracellular calcium
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 351.88, ALogP 5.87, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): COc1ccc(CN[C@H](C)c2cccc(OC)c2)cc1
InChIKey: CLZSHLMKTQSSBO-CYBMUJFWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by FLIPR assay in presence of extracellular calcium
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 271.36, ALogP 3.55, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIKey: PBADEQPCYAGBIL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIKey: KJKVVLUSAUZZBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 413.32, ALogP 4.98, HBA 3, HBD 1, PSA 60.91, QED 0.62
Compound (SMILES): Cc1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OCC(F)(F)F)c1
InChIKey: QIWURTIQNCWINM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by voltage-ion-probe-reader
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.35, ALogP 3.89, HBA 4, HBD 1, PSA 70.14, QED 0.74
Compound (SMILES): NC(=O)c1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1
InChIKey: UIASTQRXRWRHSW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by electrophysiology
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.35, ALogP 4.47, HBA 4, HBD 1, PSA 65.21, QED 0.74
Compound (SMILES): NC(=O)n1ccc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIKey: ITAWDKBZOLCQET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav 1.7 channel by electrophysiology
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 331.73, ALogP 4.06, HBA 4, HBD 1, PSA 70.14, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CN[C@@H](Cc2cnc[nH]2)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: UCZYHAGOEMBFHY-MZTAAKPHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 3363.71
Compound (SMILES): CC(C)N(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: VJSKWISJKOVRKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21
InChIKey: UKACQFCXAAAWAE-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.91, ALogP 4.31, HBA 4, HBD 2, PSA 72.94, QED 0.8
Compound (SMILES): CCCC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: FHLNGEZXUGAKSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.4, ALogP 4.64, HBA 5, HBD 1, PSA 72.2, QED 0.66
Compound (SMILES): CCOCc1sc(NC(=O)c2ccco2)nc1-c1ccccc1
InChIKey: GQUGZFLBFPOQQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.39, ALogP 4.19, HBA 5, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)no1
InChIKey: WVBMLCFPIVQVSC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 352.38, ALogP 4.01, HBA 7, HBD 1, PSA 94.05, QED 0.6
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: CDAISMWEOUEBRE-GPIVLXJGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.16, ALogP -3.83, HBA 6, HBD 6, PSA 121.38, QED 0.23
Compound (SMILES): CCCCCCCCP(=O)(F)OC(C)C
InChIKey: GLHLEAFTUHVDCD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Displacement of acetylcholine from AChE in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 238.28, ALogP 4.93, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCN)C1=O
InChIKey: NSCDHFLVIQHIHK-FLIBITNWSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged cytosolic domain of mitoNEET (32-108) by scintillation proximity assay
Measurement: IC50 = 82320 nM (pChEMBL 4.079999923706055)
Descriptors: MW 278.33, ALogP 1.69, HBA 5, HBD 1, PSA 72.63, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: BOQIVKJIDMTNLR-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.38, ALogP 1.75, HBA 5, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): N#CCCN1C(=O)S/C(=C\c2ccccc2)C1=O
InChIKey: ROMFZBBIJSONPM-LUAWRHEFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 258.3, ALogP 2.64, HBA 4, HBD 0, PSA 61.17, QED 0.78
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
InChIKey: FOBMOHYBRJMHEY-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3c(c1)OCC3)C2)C(=O)O)c1cccs1
InChIKey: YIIHVSKSGPYBER-IBGZPJMESA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.47, ALogP 3.8, HBA 6, HBD 3, PSA 125.04, QED 0.39
Compound (SMILES): O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3o1)C2)C(=O)O)c1cccs1
InChIKey: HMHSDFNVSYBUNO-SFHVURJKSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated Staphylococcal enterotoxin B-stimulated human T cell activation in presence of 10% fetal bovine serum
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 586.45, ALogP 4.61, HBA 6, HBD 3, PSA 128.95, QED 0.29
Compound (SMILES): Cc1nc(-c2sc(NC(=O)C3CC3)nc2-c2ccccc2)no1
InChIKey: GINNJZRPRVSARM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.38, ALogP 3.52, HBA 6, HBD 1, PSA 80.91, QED 0.79
Compound (SMILES): Cc1nc(-c2sc(NC(=O)CC(C)C)nc2-c2ccccc2)no1
InChIKey: HUQKHKNVVBHZSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.42, ALogP 4.15, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): Cc1nc(-c2sc(NC(=O)Cc3ccccc3)nc2-c2ccccc2)no1
InChIKey: BRLKYKRCBSWGPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.44, ALogP 4.35, HBA 6, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)c(O)c1
InChIKey: RDPXXOOKKRIKFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.34, ALogP 1.65, HBA 6, HBD 4, PSA 141, QED 0.6
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: FSGCSTPOPBJYSX-VEIFNGETSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CN1CCN(c2cccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1
InChIKey: BMJBTCPPCWVRKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 395.53, ALogP 3.42, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CCCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XJHVIMRPUTXKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.58, ALogP 4.2, HBA 4, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): CCN(c1cccc(N2CCN(C)CC2)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: UJKGBCQEPVZELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C expressed in CHOKI cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.56, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ncon2)s1)c1ccco1
InChIKey: GLTUZWSPKSCCFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 338.35, ALogP 3.71, HBA 7, HBD 1, PSA 94.05, QED 0.61
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ncon2)s1)C1CC1
InChIKey: WBCDSCLOXKDRCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 312.35, ALogP 3.21, HBA 6, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(C)CC(=O)Nc1nc(-c2ccccc2)c(-c2ncon2)s1
InChIKey: OZCSFIXYRIPWAT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.4, ALogP 3.84, HBA 6, HBD 1, PSA 80.91, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ncon2)s1)c1ccccc1
InChIKey: DFUBNVFLZDNIPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.39, ALogP 4.11, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)c(-c2ncon2)s1
InChIKey: ZIDYBSALYYKKJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.41, ALogP 4.04, HBA 6, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccs2)on1
InChIKey: INCLMAFIIPBCRL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.33, ALogP 3.08, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZSSNHLJWIDWUJU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.34, ALogP 3.05, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2cccs2)on1
InChIKey: FWDRXAVMCPEUSP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.36, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XMAUFHMAAVTODF-STQMWFEESA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYT8
Assay: Activation of Nln (unknown origin) using Mca-Pro-Leu-Gly-Pro-D-Lys(DNP)- OH as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins by fluorescence based assay
Measurement: EC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 302.33, ALogP 0.09, HBA 4, HBD 4, PSA 121.1, QED 0.58
Compound (SMILES): CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
InChIKey: KSCHLJOGABPFTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fussed PPARdelta expressed in human HEK293 cells by reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.5, ALogP 5.07, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: HERFSFFCWPWNME-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 509.44, ALogP 5.14, HBA 6, HBD 2, PSA 74.56, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JPGAOJPEVJFAIQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.53, ALogP 2.8, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: LFULEKSKNZEWOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.08, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC
InChIKey: DFJFBWHQNKPAEO-GQCTYLIASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.39, ALogP 1.17, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): C1=C(N2CCNCC2)c2nccn2Cc2ccccc21
InChIKey: NSRMKMSTPLJNHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 266.35, ALogP 1.65, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): O=C(O)CCN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1
InChIKey: VXQLVBTWUUQZBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 338.41, ALogP 1.84, HBA 5, HBD 1, PSA 61.6, QED 0.92
Compound (SMILES): CC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIKey: VVGXLRREHSRFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as intracellular calcium luminescence by aequorin assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.47, ALogP 2.47, HBA 5, HBD 1, PSA 61.6, QED 0.9
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCc4ccc(Cl)c(Cl)c4)nn23)cc1
InChIKey: LRTVAHMMILMPNA-IBGZPJMESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant IKKalpha after 15 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.41, ALogP 4.8, HBA 6, HBD 3, PSA 83.35, QED 0.34
Compound (SMILES): CCn1nnc(-c2sc(NC(=O)Cc3ccc(OC)c(OC)c3)nc2-c2ccccc2)n1
InChIKey: SZZOCASQZRDVMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.52, ALogP 3.68, HBA 9, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(OC)c3)[se]c2Cc2ccccc2)cc1
InChIKey: SAVSBWKMCAWGHI-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 507.45
Compound (SMILES): CN(C(=O)c1cc(Cl)c(=O)n(Cc2c(Cl)cccc2Cl)c1)c1ccccc1
InChIKey: ARGQRQILNLOQOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 421.71, ALogP 5.13, HBA 3, HBD 0, PSA 42.31, QED 0.59
Compound (SMILES): CC(C)N1C(=O)CCC1C(=O)NCc1ccc(F)cc1Cl
InChIKey: JBPACZXKPFNNDS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor by ethidium bromide release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.77, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(C)N1C(=O)CC[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: JBPACZXKPFNNDS-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor by ethidium bromide release assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.77, ALogP 2.49, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(F)cc3)c2)n1
InChIKey: YWYRKJCEZJWFPJ-VFNWGFHPSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 379.44, ALogP 3.8, HBA 5, HBD 2, PSA 69.4, QED 0.68
Compound (SMILES): Nc1cccc(C[C@@H]2CNC[C@@H]2Oc2cccc(Oc3ccc(Cl)cc3)c2)n1
InChIKey: RHENUISGQBPBKE-VFNWGFHPSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.89, ALogP 4.32, HBA 5, HBD 2, PSA 69.4, QED 0.65