lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN([C@H]4CC[C@@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: XZYMEGJUWOQMQM-HDICACEKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 467.54, ALogP 5.91, HBA 3, HBD 2, PSA 50.95, QED 0.39
Compound (SMILES): FC(F)(F)c1nc2c(N3CCN([C@H]4CC[C@H](c5c[nH]c6ccccc65)CC4)CC3)cccc2[nH]1
InChIKey: XZYMEGJUWOQMQM-IYARVYRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 467.54, ALogP 5.91, HBA 3, HBD 2, PSA 50.95, QED 0.39
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1)c1ccccc1
InChIKey: OBKVKNYLHZJZPY-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1
InChIKey: QTYPWOVQOOTRAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 428.47, ALogP 3.87, HBA 6, HBD 2, PSA 98.72, QED 0.47
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C(N)=O)c2)n1
InChIKey: XMMBXIRLZKDILC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1)c1ccccc1
InChIKey: MNPAZLBCFAZQDR-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 492.56, ALogP 5.47, HBA 6, HBD 2, PSA 98.72, QED 0.3
Compound (SMILES): COC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: AZFITEALNSCCOH-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 508.02, ALogP 4.64, HBA 6, HBD 4, PSA 106.27, QED 0.29
Compound (SMILES): COCCOC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: OCNLJCSEDBMGNF-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 552.08, ALogP 4.66, HBA 7, HBD 4, PSA 115.5, QED 0.21
Compound (SMILES): Cc1cc(N2CCC(OCCO)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OMEGCBMNQDIBMF-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 538.05, ALogP 4, HBA 7, HBD 5, PSA 126.5, QED 0.22
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@H](F)C1
InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of cloned human CENP-E
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.51, ALogP 3.65, HBA 3, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: OUKOZYKSIXPDSS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 440.27, ALogP 3.92, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: NOCUMXWDXPREBX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.29, ALogP 4.52, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2C(F)(F)F)CC1
InChIKey: SKIMIJDRZJUATF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.28, ALogP 4.66, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)[C@@H](C)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: TXSIPQBRINKQKK-NWDGAFQWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 434.78, ALogP 4.33, HBA 4, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ncccc2Cl)C[C@H](C)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HDQIGQYDYRUPRO-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.78, ALogP 4.33, HBA 4, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): Clc1ccccn1
InChIKey: OKDGRDCXVWSXDC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 113.55, ALogP 1.74, HBA 1, HBD 0, PSA 12.89, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VFHTZGWIQOHPNI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 446.04, ALogP 5.09, HBA 6, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VAQCHLOIYHPFNM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.04, ALogP 5.09, HBA 6, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: DPTCMKCWMRUELD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.04, ALogP 5.09, HBA 6, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChIKey: POHBVAZCXWBXPA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 441.62, ALogP 4.45, HBA 7, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CN(C)Cc1cc(C(N)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: MOEZDBSMUWWXGO-UHFFFAOYSA-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
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.33, ALogP 3.54, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1
InChIKey: RMKQQVTXLRWNDV-UHFFFAOYSA-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
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN(C)Cc1cc(C(=O)N(C)C)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: WXULFWHQRUUESN-UHFFFAOYSA-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
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.38, ALogP 4.14, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CN(C)Cc1cc(CNS(C)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: USDWPOAZUSPDGS-UHFFFAOYSA-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
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 418.44, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCN(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: BHLHFOONNXHUKO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 342.4, ALogP 3.33, HBA 5, HBD 0, PSA 71.62, QED 0.62
Compound (SMILES): CC(C)N(c1ccc([N+](=O)[O-])cc1)c1cc(C(=O)N2CCCC2)n(C)c1
InChIKey: URANNUDQUCDZRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 356.43, ALogP 3.72, HBA 5, HBD 0, PSA 71.62, QED 0.6
Compound (SMILES): Cn1cc(N(CC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: VHKZXRZTMAVRKT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.52, ALogP 4.89, HBA 5, HBD 0, PSA 71.62, QED 0.5
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: LNZJMMAGCBQXBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.47, ALogP 4.51, HBA 5, HBD 0, PSA 71.62, QED 0.45
Compound (SMILES): Cn1cc(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: SOIPUKRJUHBHBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 422.46, ALogP 4.65, HBA 5, HBD 0, PSA 71.62, QED 0.43
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: ADAZNIZLARWFMJ-TYKWCNGQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 97.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: ADAZNIZLARWFMJ-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: XSYQLENYJXPDQA-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6ncccc56)CC4)CC3)c2c1
InChIKey: XSYQLENYJXPDQA-HZCBDIJESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C(N)=O)cc2)n1
InChIKey: YYGCPDRAFVGGAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 403.42, ALogP 3.3, HBA 6, HBD 1, PSA 95.92, QED 0.53
Compound (SMILES): COc1ccc(CNc2nccc(-c3[nH]c(Cc4cccc(C#N)c4)nc3-c3ccc(F)cc3)n2)cc1
InChIKey: HXKILTFWVULVCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 490.54, ALogP 5.76, HBA 6, HBD 2, PSA 99.51, QED 0.29
Compound (SMILES): N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)[nH]2)c1
InChIKey: WHCSHUSFKDBVNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.39, ALogP 3.72, HBA 5, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: XEKFZMNOWBIOEM-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 474.54, ALogP 6.31, HBA 5, HBD 2, PSA 90.28, QED 0.29
Compound (SMILES): Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OQEBLEZRSCIFJK-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.03, ALogP 4.37, HBA 7, HBD 4, PSA 115.5, QED 0.29
Compound (SMILES): CNC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: ILKQWXHVEJRPAL-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 507.04, ALogP 4.21, HBA 6, HBD 5, PSA 109.07, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: HEBKCUAEAWNUQL-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.07, ALogP 4.56, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): O=C1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BPMGMDWYDUIDCS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.26, ALogP 3.44, HBA 5, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ncccc1C(F)(F)F
InChIKey: YFGFYDWUHHUDEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.26, ALogP 3.44, HBA 4, HBD 0, PSA 70.58, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JEEXNJWEDOIWGR-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.31, ALogP 4.91, HBA 3, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1
InChIKey: BNJKKTXCOINHEU-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.55, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): c1ccc2scnc2c1
InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 135.19, ALogP 2.3, HBA 2, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1
InChIKey: AOMSINXRCCMAEK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 441.62, ALogP 4.45, HBA 7, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(OC)cc2)c1
InChIKey: FIPYITCQUHBSCJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 455.65, ALogP 4.47, HBA 7, HBD 0, PSA 63.68, QED 0.43
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(N)=O)c2)c1
InChIKey: IMTBCRKFPTWXLU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 454.62, ALogP 3.54, HBA 7, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: WKZSYTYBAIJRJA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 455.6, ALogP 4.17, HBA 8, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)s1
InChIKey: TWEPSOCUPBNCHH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.6, ALogP 4.63, HBA 6, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
InChIKey: PCHPORCSPXIHLZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc(CN(c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: CYGMIPBSBBLIPQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.5, ALogP 4.82, HBA 5, HBD 0, PSA 71.62, QED 0.43
Compound (SMILES): Cn1cc(N(Cc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: JCCDHDXGTMQIQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.47, ALogP 4.21, HBA 6, HBD 1, PSA 91.85, QED 0.48
Compound (SMILES): Cn1cc(N(Cc2ccc(CO)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: YIOMJUPBPLUQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.5, ALogP 4, HBA 6, HBD 1, PSA 91.85, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: KYRUDMLLMDKVOX-IQGASKDCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: KYRUDMLLMDKVOX-XYWHTSSQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.56, ALogP 5.7, HBA 3, HBD 1, PSA 35.16, QED 0.45
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: HNDDWMZUMFRVLD-DKXQDJALSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6cccnc56)CC4)CC3)c2c1
InChIKey: HNDDWMZUMFRVLD-AFARHQOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 435.58, ALogP 5.44, HBA 4, HBD 1, PSA 58.95, QED 0.47
Compound (SMILES): N#Cc1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1
InChIKey: ZHXAPDRXQTWSJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.46, ALogP 4.71, HBA 5, HBD 2, PSA 90.28, QED 0.48
Compound (SMILES): COc1nccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc(F)cc2)n1
InChIKey: LDUGJUMIJLPOML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.4, ALogP 4.14, HBA 5, HBD 1, PSA 87.48, QED 0.56
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIKey: LLGLPQHCTKPHSI-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 492.56, ALogP 5.54, HBA 5, HBD 3, PSA 109.58, QED 0.26
Compound (SMILES): NC(=O)c1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1
InChIKey: HAWPYACQXPSAMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 3, PSA 109.58, QED 0.41
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: JKKIQRNCGVRLBH-AREMUKBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 547.1, ALogP 5.09, HBA 6, HBD 4, PSA 100.28, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: KCSXXVMVRJMJFA-RUZDIDTESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 561.09, ALogP 4.52, HBA 6, HBD 5, PSA 126.14, QED 0.22
Compound (SMILES): COC(=O)NC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: VZGOJYYBQQYRJE-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 551.05, ALogP 4.35, HBA 7, HBD 5, PSA 135.37, QED 0.23
Compound (SMILES): COCCN(CCOC)C1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: MTUYBYGTWUVARZ-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 609.17, ALogP 4.59, HBA 8, HBD 4, PSA 118.74, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1
InChIKey: YUENSCUAFVNRDX-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.52, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1
InChIKey: PFQSNLMKOAZFJQ-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.56, ALogP 3.5, HBA 5, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): CCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: IYDCKVDSXPCRNQ-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.59, ALogP 3.89, HBA 5, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): CC(C)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: OKLULYSRPLVXSO-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.62, ALogP 4.27, HBA 5, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)N[C@@H](C)c2ccccc2)s1
InChIKey: PHRZHWJJTXWEKH-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 409.62, ALogP 5.19, HBA 6, HBD 1, PSA 46.17, QED 0.5
Compound (SMILES): CCCSC(=S)SCC(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2)s1
InChIKey: RQBYQWASRFBDRN-CYBMUJFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.65, ALogP 5.58, HBA 6, HBD 1, PSA 46.17, QED 0.44
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2cc(C)cc(C)c2)s1
InChIKey: FZFMTPNMEZTLNG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 423.65, ALogP 5.25, HBA 6, HBD 1, PSA 46.17, QED 0.49
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccccc2)s1
InChIKey: IHEOUULMVZUVFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 381.57, ALogP 4.95, HBA 6, HBD 1, PSA 46.17, QED 0.57
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccccc2)s1
InChIKey: ONFJDPCAUONRQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.62, ALogP 4.56, HBA 6, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): O=C(Oc1cccc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: BJICBLMMTYZFKB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonist activity at DAT (unknown origin) by PDSP assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 369.45, ALogP 6.64, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1
InChIKey: VPACZZZMQJDAOL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 472.47, ALogP 5.53, HBA 5, HBD 0, PSA 71.62, QED 0.35
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc(C#N)cc2)cc1C(=O)N1CCCC1
InChIKey: UQSVMOZWLRRFGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.48, ALogP 4.47, HBA 4, HBD 0, PSA 52.27, QED 0.65
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCCC1
InChIKey: WSKLDJRIBICHHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.47, ALogP 5.62, HBA 3, HBD 0, PSA 28.48, QED 0.53
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCN(c5cccc6nccnc56)CC4)CC3)c2c1
InChIKey: HHLZERFRYKABGR-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.56, ALogP 4.83, HBA 5, HBD 1, PSA 71.84, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6nccnc56)CC4)CC3)c2c1
InChIKey: HHLZERFRYKABGR-MEMLXQNLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 436.56, ALogP 4.83, HBA 5, HBD 1, PSA 71.84, QED 0.5
Compound (SMILES): COc1nccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc(F)cc2)n1
InChIKey: CXEBFENZAUWUDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.42, ALogP 3.37, HBA 5, HBD 2, PSA 106.78, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: LJGPYHAVJULZAE-RIYZIHGNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1cc(N2CCC(N3CCOCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ANBSWCCVJMJABF-AREMUKBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 563.1, ALogP 4.33, HBA 7, HBD 4, PSA 109.51, QED 0.27
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VVICOEQHILEAPE-PHVLTXCSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 591.16, ALogP 5.1, HBA 7, HBD 4, PSA 109.51, QED 0.24
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H]4C[C@@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LVOHHKIFPDWJJY-ONBPZOJHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 575.11, ALogP 4.47, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZJATUHGFXPEBQJ-HHHXNRCGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 576.15, ALogP 4.24, HBA 7, HBD 4, PSA 103.52, QED 0.26
Compound (SMILES): CC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: NKJTYXXPGXIGTL-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 604.16, ALogP 4.16, HBA 7, HBD 4, PSA 120.59, QED 0.25
Compound (SMILES): COCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: CFXKXVRFVROHAJ-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 634.18, ALogP 3.78, HBA 8, HBD 4, PSA 129.82, QED 0.22
Compound (SMILES): COCCOCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: WCIIYKWDVLHGIY-SSEXGKCCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 678.23, ALogP 3.8, HBA 9, HBD 4, PSA 139.05, QED 0.17
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)C4CC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: FTKTXHIRMKWXBE-GDLZYMKVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 630.19, ALogP 4.55, HBA 7, HBD 4, PSA 120.59, QED 0.23
Compound (SMILES): COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: DRQNCWQLZYUQOI-HHHXNRCGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 620.15, ALogP 4.38, HBA 8, HBD 4, PSA 129.82, QED 0.24
Compound (SMILES): COCCOC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: AHPTUXAIRHFFGA-GDLZYMKVSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 664.21, ALogP 4.39, HBA 9, HBD 4, PSA 139.05, QED 0.18
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XWUXNFBFVBWTFY-MUUNZHRXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 650.18, ALogP 3.74, HBA 9, HBD 5, PSA 150.05, QED 0.18
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XSBPOCYYAOOLIV-SSEXGKCCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 675.23, ALogP 4.06, HBA 8, HBD 4, PSA 133.06, QED 0.23
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: PXCKFKLPESDHTQ-WJOKGBTCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 688.28, ALogP 3.98, HBA 8, HBD 4, PSA 127.07, QED 0.23
Compound (SMILES): COC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: KOBYKGQRNOECRN-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 544.57, ALogP 3.63, HBA 6, HBD 0, PSA 73.4, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1
InChIKey: XAZFIGFWOPNZJX-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.54, ALogP 3.15, HBA 5, HBD 1, PSA 55.89, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@@H](O)C2)c1
InChIKey: UYNLBQQMXURQEN-CRAIPNDOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2)c1
InChIKey: HMFDXGSAJKOZIA-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.52, ALogP 4.34, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCc2ccc(OC)cc2)s1
InChIKey: QUEZOCXDBQVCED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 439.65, ALogP 4.57, HBA 7, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)Nc2ccc(OC)cc2)s1
InChIKey: ZSXALGICOGVKEL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.62, ALogP 4.89, HBA 7, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1
InChIKey: WJUOYRHRYZIBNE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 439.65, ALogP 4.44, HBA 7, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(-c2ccc(CNc3cnc4ccccc4c3)cn2)s1
InChIKey: KHMNQJIQFPCIRQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 495.72, ALogP 6.92, HBA 8, HBD 1, PSA 54.88, QED 0.21
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(-c2ccc(N)cn2)s1
InChIKey: CZRWMSFEZKHZIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.55, ALogP 4.35, HBA 7, HBD 1, PSA 55.98, QED 0.64
Compound (SMILES): CN1CCc2c3c(cc4nc(N)sc24)-c2c(ccc(O)c2O)C[C@H]31
InChIKey: GEGIIDSRIPIFFT-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 339.42, ALogP 3.04, HBA 6, HBD 3, PSA 82.61, QED 0.55
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: NMUGDOOOAXACRK-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor expressed in CHO cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.47, ALogP 4.54, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: DTWNLESPHDGLAQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.51, ALogP 4.8, HBA 4, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: HHUYAHYYUYTRFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 417.51, ALogP 4.39, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: WISGRSKPLFFILZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 379.42, ALogP 4.45, HBA 6, HBD 0, PSA 77.61, QED 0.34
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1CO
InChIKey: GOTXUHYDSMZJGS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.38, ALogP 3.76, HBA 5, HBD 1, PSA 71.54, QED 0.55
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIKey: UYZMGCAMZWVJGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from human recombinant androgen receptor T877A mutant expressed in LNCaP cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.36, ALogP 3.97, HBA 5, HBD 1, PSA 88.61, QED 0.54
Compound (SMILES): NC(C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(O)C2)c1
InChIKey: UYNLBQQMXURQEN-NNJIEVJOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67