lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: VDQSLQKXLFUICN-PGXCWKBOSA-J
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as inhibition of UTP-induced intracellular calcium mobilization by FLUOstar plate reader
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 510.4, ALogP 2.03, HBA 10, HBD 5, PSA 237.52, QED 0.15
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2)n[nH]1
InChIKey: NKRZKLDFWPXDNZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 312.76, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3ccccc3)c2)n[nH]c1=O
InChIKey: DCHOIDYLLIQULP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 326.78, ALogP 4.11, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): O=c1ccc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]1
InChIKey: NOVPOXGMADEKPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.75, ALogP 3.95, HBA 3, HBD 1, PSA 54.98, QED 0.79
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1N
InChIKey: NMMNXFUCSNOZLW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 283.38, ALogP 3.99, HBA 5, HBD 1, PSA 62.7, QED 0.77
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccco2)nc1N
InChIKey: VEFTYKZXVJQBER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 267.31, ALogP 3.52, HBA 5, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1N
InChIKey: CPPSAVWBHKTFNF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 267.31, ALogP 3.52, HBA 5, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): N#Cc1c(-c2ccco2)cc(-c2ccco2)nc1N
InChIKey: BDULELAUBSFJFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 251.25, ALogP 3.06, HBA 5, HBD 1, PSA 88.98, QED 0.76
Compound (SMILES): CC(C)(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1
InChIKey: PKAIHLUGFFKSDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.88, ALogP 5.9, HBA 5, HBD 1, PSA 63.84, QED 0.43
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: UPQKAJYEZWCPJY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 58.22, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3Cc3c[nH]c4ncccc34)nc2C1
InChIKey: OJXSZLNOLWCHSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 396.52, ALogP 3.62, HBA 6, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3csc4ccccc34)nc2C1
InChIKey: VJRVFMBXYXSIMM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.58, ALogP 4.96, HBA 6, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CC1(C)CNC(=O)c2sc(N3CCOC[C@@H]3Cc3c[nH]c4ccccc34)nc2C1
InChIKey: ZCCMLCRXWWFYEG-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 410.54, ALogP 3.38, HBA 5, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1
InChIKey: FFWMVMYKTQEBAE-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(=O)N(Cc1cc(Cl)cc(Cl)c1Cl)[C@H]1CCNC1
InChIKey: VGSCEHIVOAIVKK-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 349.69, ALogP 3.99, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@@H]1CCNC1
InChIKey: RCMVHXAYSDWNBI-GFCCVEGCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.24, ALogP 3.34, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: UYJNBRLVPVJXOT-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.51, ALogP 4.76, HBA 7, HBD 0, PSA 82.04, QED 0.27
Compound (SMILES): O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIKey: XAIQJURMPNPAKU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 4.67, HBA 6, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1cccnn1
InChIKey: DXGZKZUTNHLJNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.36, ALogP 3.85, HBA 3, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ccc(-c2ccccn2)nn1
InChIKey: RGPISBFEINEBSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.45, ALogP 4.91, HBA 4, HBD 0, PSA 55.74, QED 0.41
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3ccccc3)c2F)n[nH]c1=O
InChIKey: HDMIRGDBQUXVDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by scintillation counting assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.77, ALogP 4.25, HBA 3, HBD 1, PSA 54.98, QED 0.77
Compound (SMILES): Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(C#N)c3)c2F)n[nH]c1=O
InChIKey: IUUQWNJIQOXGIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by scintillation counting assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.77, ALogP 4.26, HBA 4, HBD 1, PSA 78.77, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)o1
InChIKey: LXDLDKQVICALRI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cell membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 265.27, ALogP 3.36, HBA 5, HBD 1, PSA 88.98, QED 0.77
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKUIBYDTKWHKJU-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.53, ALogP 3.88, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): Fc1ccc(-c2noc([C@H]3C[C@@H]3CNc3cnc4ccccc4c3)n2)c(Cl)c1
InChIKey: FBHJVGRJVGEERY-DYVFJYSZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.84, ALogP 5.29, HBA 5, HBD 1, PSA 63.84, QED 0.5
Compound (SMILES): Fc1ccc(-c2noc(C[C@@H]3CCN(c4cnc5ccccc5c4)C3)n2)c(Cl)c1
InChIKey: AEKOYIYPZKHXPB-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.86, ALogP 5.15, HBA 5, HBD 0, PSA 55.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccccc5c4)CC3)n2)c(Cl)c1
InChIKey: YKKVBHCDPMQIEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.86, ALogP 5.46, HBA 5, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-UHGJSFDGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5cc(OCCCF)ccc5C4)CC3)c2c1
InChIKey: OIJZGDHTGREJNF-JKIUYZKVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki > 2863 nM (pChEMBL 5.543000221252441)
Descriptors: MW 431.56, ALogP 5.86, HBA 3, HBD 1, PSA 52.05, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WWKFGEWOWBTGQA-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 4.7, HBA 6, HBD 0, PSA 82.04, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: JTAZQINSUWGXJN-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 4.61, HBA 5, HBD 1, PSA 93.04, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc[nH]1
InChIKey: QGFMPQSHPGJYBF-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.34, ALogP 3.18, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DBVSPUURNDDMFE-OZBXUNDUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 30 uM
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 440.54, ALogP 3.6, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2
InChIKey: ODEBBNRINYMIRX-ACIOBRDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 434.5, ALogP 4.63, HBA 4, HBD 2, PSA 42.52, QED 0.72
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: WFKQHFRAVGTTCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 370.55, ALogP 4, HBA 6, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
InChIKey: NNGNKQIKCOBEOX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.46, ALogP 3.84, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KSJUTZNJZBBMIQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 299.4, ALogP 3.23, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: WHTDIMVEICTJMU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 329.43, ALogP 3.23, HBA 6, HBD 3, PSA 102.84, QED 0.66
Compound (SMILES): CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: JUCXEQYBGUEGFL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12
InChIKey: CSCHNUJFQPALMJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FNKVTCBFBILUAN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: RPNGVORGBYYVHT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 29062.8 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.47, ALogP 4.08, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DTXCRJOBJJRLSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 384.48, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: RJSWFGJQETZYIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.48, ALogP 2.52, HBA 8, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIKey: BOSPJTDRCVFWMR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C
InChIKey: FUUMHDABRAONFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human GST-tagged VEGFR3 by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CCCC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: QEHHRDFKZARORR-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.45, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: XFORZXNXAQQOKS-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 288.44, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C1CC1)[C@H]1CCNC1
InChIKey: PXHGECKMKPJNDM-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTFGLXWULCGHRY-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 344.48, ALogP 2.87, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: BYZZRTNQROTLCL-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-GOSISDBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-QGZVFWFLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIKey: AHNRDNGNUMIWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.48, ALogP 3.53, HBA 6, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey ACAT1 expressed in CHO cells assessed as reduction in [14C]CE formation using [1-14C]oleoyl-CoA measured after 6 hrs by TLC method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HBALEKSMZCEUCV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
InChIKey: TUOXXRMLFZBSTB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR by SPA assay
Measurement: XC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CSc1ccccc1CN(C(=O)C(C)C)[C@H]1CCNC1
InChIKey: NFXSKGKGQACNCS-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 292.45, ALogP 2.76, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: JNLWAWMHYQYRKA-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.45, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTVKAFWSBOMWKU-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 310.4, ALogP 3.28, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: OLINBEUJWKQKCV-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=S(=O)(N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1)C(F)(F)F
InChIKey: VXAFVYYBYDYSHN-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.42, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: ZXJNEUYTPXBETE-NSHDSACASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.35, ALogP 1.83, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O
InChIKey: BUJVJHVEEOZSIE-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 300.45, ALogP 1.53, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: JBTZQUNHYUVAIK-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 346.45, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: WSUKOKAEFHVCAH-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.5, ALogP 2.32, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by ADP-Glo kinase assay
Measurement: IC50 = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-QVZGIDAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey ACAT1 expressed in CHO cells assessed as reduction in [14C]CE formation using [1-14C]oleoyl-CoA measured after 6 hrs by TLC method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1cccs1
InChIKey: IGBVONNIYTWQQL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 301.4, ALogP 3.44, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1
InChIKey: MLSAQOINCGAULQ-QFMPWRQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf in human A375 cells assessed phosphorylation of ERK
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.55, ALogP 4.87, HBA 6, HBD 2, PSA 86.63, QED 0.31
Compound (SMILES): c1ccc(-c2ccccc2CN[C@H]2CCNC2)cc1
InChIKey: DGKNIGATLZIOSX-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 252.36, ALogP 2.81, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): O=CN(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HYXUARRYTJMRKQ-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 280.37, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)OC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: NLRQPOSSIBJNGG-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.45, ALogP 4.06, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCOC(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: XROTXTXRLBZJNT-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 290.41, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: FFJNDOUWRPDJJX-LBPRGKRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 316.32, ALogP 3.03, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOC(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: UYSHSCPIMATHOZ-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 340.42, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CN(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: CPFZMZOYHKWMOT-SFHVURJKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells by SPA
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 323.44, ALogP 3.2, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: SAMBWAJRKKEEOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: PEPMTRGKCCXQQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.54, ALogP 3.39, HBA 7, HBD 0, PSA 45.15, QED 0.49
Compound (SMILES): O=c1c2ccccc2ncn1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: FMTBFJSXJKNLPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 1.094 nM (pChEMBL 8.960000038146973)
Descriptors: MW 349.43, ALogP 3.25, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): NCCc1ccc(Cl)cc1
InChIKey: SRXFXCKTIGELTI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine-2,3-dioxygenase in human A431 cells assessed as inhibition of IFN-gamma-stimulated kynurenine production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 155.63, ALogP 1.84, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NCCc1ccc(Br)cc1
InChIKey: ZSZCXAOQVBEPME-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gs-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 200.08, ALogP 1.95, HBA 1, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1
InChIKey: RJOOIZGQOJJWMS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 256.26, ALogP 2.41, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: SULGHFJHAIXEEH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C(C)C
InChIKey: BTJJARTUWGTJNI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 327.46, ALogP 4.01, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KQMOUNWEALFKPK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 299.4, ALogP 3.4, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1
InChIKey: MZSSVCUBSWSWFB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.43, ALogP 3.41, HBA 6, HBD 3, PSA 102.84, QED 0.68
Compound (SMILES): COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1
InChIKey: BTBQTWVIVOSWJB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC
InChIKey: NTWVZPXDZCQJLO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 359.46, ALogP 3.41, HBA 7, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1
InChIKey: LOMWKXCERLJDPO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 336.44, ALogP 4.15, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3s2)CC1
InChIKey: ISSGVAQXZMSDSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.61, ALogP 5, HBA 6, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1
InChIKey: HZFUSQCPFRLRSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.54, ALogP 4.53, HBA 6, HBD 0, PSA 41.74, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1
InChIKey: UAQAANDOLMXUHK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in CRL:CD(SD)BR-COBS rat brain striatum
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 425.6, ALogP 5.31, HBA 6, HBD 0, PSA 41.74, QED 0.32
Compound (SMILES): CCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: UOYNTVLLDJWUQI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 377.49, ALogP 3.81, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: NDUMFVSNOPWSFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 391.52, ALogP 4.2, HBA 5, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(C)c1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: ICABZMOPXMZCLZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]methanesulfonamide from human ERG in HEK293 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 391.52, ALogP 4.37, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(OCCCN2CCCC2)cc1
InChIKey: QKYNIAXWTMUDKW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 425.53, ALogP 4.92, HBA 5, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): Cc1cccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c12
InChIKey: OFUFETJGPBSGND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.3125 nM (pChEMBL 9.510000228881836)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIKey: DKAWHIIOBKBSBI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 458.51, ALogP 4.17, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: MKRNFARKVGJOOC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: FVTLWDMKFHXFCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 349.46, ALogP 4.55, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: ZANQFNCQCCPBKV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii thymidylate synthase
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 368.29, ALogP 4.7, HBA 5, HBD 3, PSA 93.61, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: XWMDWGDDWKLDEH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 362.47, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C1CCCCO1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 15 mins to 24 hrs measured after 6 hrs by phenol red-based stopped-flow CO2 hydrase assay
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 100.12, ALogP 0.71, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): O=C(CCCN1CC2CCC(C1)N2c1ccccc1)c1ccc(F)cc1
InChIKey: OWMYGKYXZFSRMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 352.45, ALogP 4.14, HBA 3, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): O=C(CCCN1CC2CC1CN2c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: ILSADQLMJBGMFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4 receptor
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.87, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ROKAKGMAWJNFEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccc2nc(C)n(-c3ccc(OCCCN4CCCC4)cc3)c(=O)c2c1
InChIKey: WZRDTUYSOKIWCB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 377.49, ALogP 3.87, HBA 5, HBD 0, PSA 47.36, QED 0.61