lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CCYKOZZFYFTEIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 382.51, ALogP 2.47, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CC(C)CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: SBHYFFVEUPXWKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 8.15 nM (pChEMBL 8.09000015258789)
Descriptors: MW 381.5, ALogP 4.36, HBA 3, HBD 2, PSA 40.29, QED 0.6
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: WXOWLLOGJHAWBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 321.42, ALogP 3.2, HBA 3, HBD 2, PSA 40.29, QED 0.71
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]ccc4c2)CCC3)nc1
InChIKey: QHMHAHQOXJQUDW-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.37, ALogP 4.04, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCCC5)c4c2)CCC3)nc1
InChIKey: MRWVGMSSTRXBOX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 412.54, ALogP 4.39, HBA 6, HBD 0, PSA 51.77, QED 0.47
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)c(NS(C)(=O)=O)cc21
InChIKey: FUNFIWMUTFWLPO-GTNSWQLSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 442.37, ALogP 3.65, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)c(NS(C)(=O)=O)cc21
InChIKey: TZMILLWOFHAFNQ-GTNSWQLSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.35, ALogP 4.25, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CCNc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YRDLWMVIQTZWJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 396.53, ALogP 2.52, HBA 5, HBD 2, PSA 106.33, QED 0.78
Compound (SMILES): CN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: HKSQZWVTISLPTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 8.46 nM (pChEMBL 8.069999694824219)
Descriptors: MW 339.41, ALogP 3.34, HBA 3, HBD 2, PSA 40.29, QED 0.7
Compound (SMILES): c1ccc2c(c1)NCC(CNCCc1c[nH]c3ccccc13)O2
InChIKey: QUYCUSPRDZCQJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 307.4, ALogP 3.17, HBA 3, HBD 3, PSA 49.08, QED 0.63
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)nc1
InChIKey: SVBDCIYLLHNPPR-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.35, ALogP 3.43, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ILFSNGOAWMXLEY-ZYXYXVSESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.49, ALogP 2.93, HBA 4, HBD 1, PSA 68.33, QED 0.81
Compound (SMILES): C1=C2CN3CC[C@]45c6ccccc6N6[C@@H]7OCC=C8CN9CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]64)[C@H]2C[C@H]35)[C@H]%10[C@H]7[C@H]8C[C@H]9%11
InChIKey: CIRUUTNLDXXBKU-HCKBHOMASA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 584.76, ALogP 4.27, HBA 6, HBD 0, PSA 31.42, QED 0.43
Compound (SMILES): CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
InChIKey: PUDDOANNCQNPJM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 372.52, ALogP 4.13, HBA 4, HBD 0, PSA 16.34, QED 0.47
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(CO)c3)cc1n2C1CC1
InChIKey: XAJJUFKXNKKIQI-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.42, ALogP 3.54, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CC2CNc3ccccc3O2)C1
InChIKey: VSXPSCOXEGOPID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 804.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 345.45, ALogP 4.13, HBA 3, HBD 2, PSA 40.29, QED 0.75
Compound (SMILES): CCCN1CC(CN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)Oc2c(OC)cccc21
InChIKey: KBGIAHKLLKPEIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 362.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 435.54, ALogP 5.08, HBA 4, HBD 1, PSA 40.73, QED 0.59
Compound (SMILES): Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: DISANSFBBVESSS-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): C[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)C)c3ccccc3n1C2.[I-].[I-]
InChIKey: YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.59, ALogP 4.42, HBA 2, HBD 0, PSA 9.86, QED 0.39
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CO)cc3)cc1n2C1CC1
InChIKey: YCVBALOHZCSOAU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 382.42, ALogP 3.54, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): CCN(CC)c1cc(Nc2ccc(S(N)(=O)=O)cc2)n2ncnc2n1
InChIKey: QZYYANMOAVILCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 using 100 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 361.43, ALogP 1.36, HBA 8, HBD 2, PSA 118.51, QED 0.68
Compound (SMILES): COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(cc3C1C2)OCO4
InChIKey: IPABSWBNWMXCHM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.43, ALogP 3.23, HBA 4, HBD 0, PSA 36.92, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: LVRKQJAEQWVSCM-HAQNSBGRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta using 10 uM ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 402.48, ALogP 1.2, HBA 9, HBD 4, PSA 153.32, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: AALKGMAUAAHNQK-HDJSIYSDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 using 100 uM ATP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 430.54, ALogP 1.8, HBA 9, HBD 3, PSA 130.54, QED 0.54
Compound (SMILES): C=Cc1cc(O)cc2c1-c1ccc(O)c(C)c1CC2
InChIKey: GEXAPRXWKRZPCK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 252.31, ALogP 3.81, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1
InChIKey: IHBAVXVTGLANPI-QMMMGPOBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 170.26, ALogP 0.59, HBA 2, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
InChIKey: YZIQMIAREGGHFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14986
Assay: Inhibition of PIP5Kbeta (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)F)cc2)o1
InChIKey: DGNUQLFQESEHEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.38, ALogP 4.12, HBA 9, HBD 2, PSA 102.92, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(C(F)(F)F)cc2)o1
InChIKey: OJYUHOMVZDAJEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.38, ALogP 4.24, HBA 8, HBD 2, PSA 93.69, QED 0.49
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)OC)cc21
InChIKey: DACQOKGPDFDFGY-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.27, ALogP 4.97, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(=O)O)c21
InChIKey: JAPHVUWBEYMUCG-ZBEGNZNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 350.25, ALogP 4.88, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: AGKAVQUKOATYJW-AVRDEDQJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.55, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cc(O)ccc12
InChIKey: JVSYWKIVBHXUKB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 242.23, ALogP 2.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(=O)O)cc21
InChIKey: UPTXQSAYNARODX-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.27, ALogP 4.81, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C[S+](C)[O-])cc21
InChIKey: MLTWEZLEOAHOAA-SMWAQBJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.36, ALogP 5.06, HBA 2, HBD 1, PSA 35.09, QED 0.75
Compound (SMILES): c1ccn2ccnc2c1
InChIKey: UTCSSFWDNNEEBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 118.14, ALogP 1.33, HBA 2, HBD 0, PSA 17.3, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c(F)c1
InChIKey: UBOJVWAIWFGKDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.4, ALogP 3.67, HBA 8, HBD 2, PSA 93.69, QED 0.53
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(NCc2ccc3c(c2)OCO3)o1
InChIKey: UQKIMTZGDDFLIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.42, ALogP 2.82, HBA 10, HBD 2, PSA 112.15, QED 0.48
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-SJCJKPOMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-YVEFUNNKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-SJKOYZFVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: KHYNGGVKOMNOKG-JWQCQUIFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity to Nav1.7 sodium channel
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 589.64, ALogP 4.59, HBA 5, HBD 2, PSA 118.8, QED 0.38
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Br)cc2)o1
InChIKey: AJZGSQPKBOEMBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 426.28, ALogP 3.98, HBA 8, HBD 2, PSA 93.69, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(-c3ccccc3)cc2)o1
InChIKey: QZAKYVQBEWOWAU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 423.48, ALogP 4.89, HBA 8, HBD 2, PSA 93.69, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: XJTLHCNJZZEQCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.49, ALogP 1.28, HBA 7, HBD 2, PSA 132.11, QED 0.83
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC
InChIKey: IMYVCWQAHSYYOO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B in MCF7 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 2, PSA 85.37, QED 0.49
Compound (SMILES): COc1c(C)cc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1C
InChIKey: YHDGNBGQARWTQO-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.57, ALogP 3.99, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): CC(=O)N1CCCC(C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1
InChIKey: GLWXMYOBTQMICW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.49, ALogP 4.22, HBA 5, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): COc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1
InChIKey: RNVBYSSYXDLACM-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 425.57, ALogP 3.99, HBA 4, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: DAYQZMPDWCIRNC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.42, ALogP 2.68, HBA 7, HBD 5, PSA 144.67, QED 0.43
Compound (SMILES): C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: OSQNMWDGHFIAOM-UHFFFAOYSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.66, ALogP 5.53, HBA 2, HBD 0, PSA 9.86, QED 0.22
Compound (SMILES): CCN1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: XKYLLYRSYNHDDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 15.31 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.44, ALogP 3.73, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCCc1ccccc1
InChIKey: HQHVKUJMKGPJFY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.4, ALogP 3.11, HBA 8, HBD 4, PSA 141.87, QED 0.49
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: ZLOSBJRPAGSRKF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.4, ALogP 2.89, HBA 7, HBD 4, PSA 132.64, QED 0.51
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOC1
InChIKey: DGTWHZKHMUDXOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 378.41, ALogP 4, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Fc1ccc2[nH]cc(CCNCC3CNc4ccccc4O3)c2c1
InChIKey: KLDBYHMHFQMIME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 10.98 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.39, ALogP 3.31, HBA 3, HBD 3, PSA 49.08, QED 0.63
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)C(C)C)c1
InChIKey: AXSZFOREIDXXLX-WUFINQPMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.69, ALogP 5.5, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1
InChIKey: UPMDLTAPSSWEPU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 372.4, ALogP 4.3, HBA 5, HBD 1, PSA 74.21, QED 0.58
Compound (SMILES): O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: WUXVBWTZWZFCCU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.51, ALogP 4.64, HBA 7, HBD 5, PSA 148.43, QED 0.23
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: JLALBSSBYZKONR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CO)CN2CCc3cc(F)ccc32)c1
InChIKey: MVXHEBDPHVJIEJ-RSXGOPAZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.64, ALogP 3.83, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1F
InChIKey: FIXFKUDATBTRAZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 389.41, ALogP 5.05, HBA 4, HBD 1, PSA 61.32, QED 0.53
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCO)CN2CCc3cc(F)ccc32)c1
InChIKey: JOSXXJCFANMWHS-BDYUSTAISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 525.67, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)O)c1
InChIKey: WDFFUHXXXVWAOH-JAMKYWPSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 525.67, ALogP 4.22, HBA 5, HBD 3, PSA 90.9, QED 0.41
Compound (SMILES): COc1ccc2c(c1C)c(=O)oc1c(C)c(O)ccc12
InChIKey: ZNNWUTSEWXUPRB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 270.28, ALogP 3.28, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): O=C(Cc1csc2ccccc12)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: YAVCDOHXIACIMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.46, ALogP 3.71, HBA 8, HBD 4, PSA 132.64, QED 0.38
Compound (SMILES): COc1ccc(NC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: AGKAVQUKOATYJW-GCJKJVERSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 411.55, ALogP 3.76, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN2CCc3cc(F)ccc32)c1
InChIKey: LOORXGKOZGTVMS-VWLOTQADSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.61, ALogP 4.47, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CN[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21
InChIKey: HGBGXSPIBLZGHS-PXAZEXFGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NC)cc21
InChIKey: OUQMYOZRLIWPPV-UGSOOPFHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine re-uptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.34, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1cccc2ccccc12
InChIKey: NTOYGPPDORIXJW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 437.43, ALogP 4.22, HBA 8, HBD 4, PSA 141.87, QED 0.36
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1cc(O)ccc12
InChIKey: UQGMRVBIHYSKJN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 242.23, ALogP 2.67, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cc1c(O)cc(C)c2c1oc(=O)c1cc(O)ccc12
InChIKey: MYRBSEJLTFPTDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Oc3ccccc3)cc2)o1
InChIKey: LBNQBIKRUIZUED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 5.01, HBA 9, HBD 2, PSA 102.92, QED 0.35
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)[C@@H](C)OCc2ccccc2)c1
InChIKey: CXYMWYIUDRQGTR-VCXVHRGASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 615.79, ALogP 6.45, HBA 5, HBD 2, PSA 79.9, QED 0.22
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cc3ccccc3)cc2)o1
InChIKey: YISGFDLHKCIHAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.51, ALogP 4.81, HBA 8, HBD 2, PSA 93.69, QED 0.36
Compound (SMILES): CN1CCc2ccccc2Cc2cc(N)c(O)cc2CC1
InChIKey: MUNUWDYLOYQPCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 282.39, ALogP 2.6, HBA 3, HBD 2, PSA 49.49, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIKey: XVJQXIUEEXVEKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: PWYCTCPWHXJEDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCN(C)CC2
InChIKey: PXWQDDTVMQMYJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1c(Cl)cc2c(c1Cl)Cc1ccccc1CCN(C)CC2
InChIKey: MYFHADFSNRZMLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.29, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)n3ncnc3n2)CC1
InChIKey: OLIMHWOZGCDGAN-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 using 100 uM ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 463.57, ALogP 3.38, HBA 9, HBD 3, PSA 127.3, QED 0.4
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(N)ccc12
InChIKey: RDSPSMPVXHZZAS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 255.27, ALogP 2.85, HBA 4, HBD 2, PSA 76.46, QED 0.37
Compound (SMILES): CN1CCc2ccccc2Cc2c(ccc(O)c2Cl)CC1
InChIKey: UBVTUPXDRIQNKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1ccccc1Cl
InChIKey: CTSDAFQZVIAMGB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 421.82, ALogP 3.72, HBA 8, HBD 4, PSA 141.87, QED 0.49
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)c1ccccc1
InChIKey: VRUFAVXVBJJZDM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.35, ALogP 2.57, HBA 7, HBD 4, PSA 132.64, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)C1(CCCN2CCC3CCCCC3C2)CCC1
InChIKey: WBTGQZOEBYBJGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-HT from the cloned human 5-HT1A receptor expressed in HeLa cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.58, ALogP 4.68, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: GASZINACRCJARU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: EC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 405.82, ALogP 3.15, HBA 7, HBD 4, PSA 132.64, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(Br)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WAFBXGBWFZZGIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 572.51, ALogP 5.35, HBA 7, HBD 2, PSA 86.28, QED 0.31
Compound (SMILES): CN1CCc2ccccc2Cc2cc(Cl)c(O)c(Cl)c2CC1
InChIKey: WPJVKYVAARSXKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2L dopamine receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 336.26, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: KEIRBRQKXFLPHS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 561.61, ALogP 5.61, HBA 7, HBD 2, PSA 86.28, QED 0.3
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(F)c3)cc1n2C1CC1
InChIKey: RYGQUNHPYQJBTQ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 370.38, ALogP 4.18, HBA 4, HBD 1, PSA 54.86, QED 0.58
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)CN2CCc3cc(F)ccc32)c1
InChIKey: CFYHMIZKUOLIBJ-UPVQGACJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 547.69, ALogP 3.35, HBA 6, HBD 2, PSA 104.81, QED 0.45
Compound (SMILES): COC1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1
InChIKey: PVBFXVLGPVXIGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.5, ALogP 5.03, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: LYDTZBUSUCDSRL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.57, ALogP 3.53, HBA 10, HBD 2, PSA 123.62, QED 0.3
Compound (SMILES): Nc1cc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)ccc1F
InChIKey: HFRGSVIKEOBJHY-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.4, ALogP 3.77, HBA 5, HBD 2, PSA 80.88, QED 0.52
Compound (SMILES): Cc1cc(O)c(Cl)c2c(=O)oc3c(Cl)c(O)ccc3c12
InChIKey: RFOZDFUWMSPOPZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.12, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(O)c(O)ccc12
InChIKey: BTSYWVDWGBDSAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.23, ALogP 2.37, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): CCc1c(O)ccc2c1c(=O)oc1c(C)c(O)ccc12
InChIKey: AMIQXRSRYGHNLV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 270.28, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CCc1c(O)ccc2c1oc(=O)c1c(C)c(O)ccc12
InChIKey: ZZUGHXJIFJRHIO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 270.28, ALogP 3.23, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1c(F)c(O)ccc12
InChIKey: UDOXPBLYMBAGJR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 260.22, ALogP 2.8, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CCC1Oc2c(ccc(O)c2C)-c2ccc(O)c(C)c21
InChIKey: IAFZPZLQCDKQGG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 270.33, ALogP 4.23, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CCC1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21
InChIKey: FINZGIOHTZUMEJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 270.33, ALogP 4.23, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): Nc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: KKUHZTLGKWLPKE-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 3.63, HBA 5, HBD 2, PSA 80.88, QED 0.53
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: LLHQBHOWDZNCNK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4)c3)cnc2n1
InChIKey: BPTASZCHRIMWEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha2 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 349.37, ALogP 3.22, HBA 6, HBD 1, PSA 76.2, QED 0.61
Compound (SMILES): NCC1(c2ccccc2)CCCC1
InChIKey: SJWOFBVBNFLWLP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 175.27, ALogP 2.46, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Nc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIKey: JYDZVUWVVASPRQ-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 367.41, ALogP 3.63, HBA 5, HBD 2, PSA 80.88, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OGNYUTNQZVRGMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 513.6, ALogP 4.74, HBA 8, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c1cccc(OC)c1
InChIKey: VUNCDQVIHHNTRK-XCZPVHLTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 567.7, ALogP 4.79, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cc1c(O)ccc2c1c(=O)oc1cc(O)cc(C)c12
InChIKey: YZOSKIJCUGFIRZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: NTEUDQFHQWGEBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: IQKMZIHHJYCEKH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 373.39, ALogP 3.7, HBA 6, HBD 1, PSA 87.1, QED 0.59
Compound (SMILES): Cc1cc(O)cc2c1-c1ccc(O)c(C)c1OC2
InChIKey: UUVHCOKGCFXIER-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 242.27, ALogP 3.27, HBA 3, HBD 2, PSA 49.69, QED 0.75
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: HTCNHSYMFFGHJS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-IP-10 from CXCR3 in presence of 100% human serum
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 615.61, ALogP 4.38, HBA 8, HBD 0, PSA 126.02, QED 0.26
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccs1
InChIKey: ZDKNSGWZSHUWOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.36, ALogP 4.37, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: AXVLWKBVIHOIQB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIKey: XNNFDOVUKNVDRN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-L-Lys (Ac)-AMC as substrate preincubated with compound for 3 hrs measured after 35 mins by spectrofluorometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.53, ALogP 5.61, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1
InChIKey: QLRRIESOGZTMDR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.43, ALogP 4.04, HBA 4, HBD 3, PSA 93.45, QED 0.59
Compound (SMILES): CCOC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: OQUHEOGMDDNVOX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.48, ALogP 4.5, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: JTVSGNGYUGCQJP-FHJLPGHOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-stimulated intracellular calcium flux
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 481.58, ALogP 2.84, HBA 7, HBD 3, PSA 108.2, QED 0.46
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N\OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-HEUQYUJVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): COC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: XPYFYVJCMDDGKF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.46, ALogP 4.11, HBA 5, HBD 3, PSA 93.45, QED 0.58
Compound (SMILES): CCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: UMXRASXESHHBEI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.49, ALogP 4.28, HBA 4, HBD 3, PSA 84.22, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC
InChIKey: SMOWDUACKVMUAN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67