lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: In vitro inhibitory concentration against IGF-1R kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Br)c4)cc[nH]c3=O)nc12
InChIKey: SQNXDJMPLAKIID-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.38, ALogP 4.32, HBA 6, HBD 4, PSA 111.62, QED 0.27
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(O)c4)cc[nH]c3=O)nc12
InChIKey: NVXUNXUNXWQVAY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.48, ALogP 3.26, HBA 7, HBD 5, PSA 131.85, QED 0.27
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C#N)c4)cc[nH]c3=O)nc12
InChIKey: CUIKHKQELSFEHB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 451.49, ALogP 3.43, HBA 7, HBD 4, PSA 135.41, QED 0.31
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(NS(C)(=O)=O)c4)cc[nH]c3=O)nc12
InChIKey: ITOBIOBRLRLTTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 519.59, ALogP 2.93, HBA 8, HBD 5, PSA 157.79, QED 0.21
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: QERAYFKUUJKNBZ-TURAVAODSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.58, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): Cc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIKey: CECGELAIBOUHKM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 440.51, ALogP 3.87, HBA 6, HBD 4, PSA 111.62, QED 0.32
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C(F)(F)F)c4)cc[nH]c3=O)nc12
InChIKey: IOGLBSDFFVZJBQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.48, ALogP 4.58, HBA 6, HBD 4, PSA 111.62, QED 0.28
Compound (SMILES): COc1cccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1
InChIKey: PQCIBFPSJBDHRR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.51, ALogP 3.57, HBA 7, HBD 4, PSA 120.85, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(NS(C)(=O)=O)cc4)cc[nH]c3=O)nc12
InChIKey: GTKSBZJIGPPPTB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 519.59, ALogP 2.93, HBA 8, HBD 5, PSA 157.79, QED 0.21
Compound (SMILES): Cc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1
InChIKey: RWCLQKOEQQUIAH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 440.51, ALogP 3.87, HBA 6, HBD 4, PSA 111.62, QED 0.32
Compound (SMILES): COc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1
InChIKey: UNYMWSTWKGIIOC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.51, ALogP 3.57, HBA 7, HBD 4, PSA 120.85, QED 0.3
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: NSPQIIUGJNLGSO-GPVRXJBBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.55, ALogP 4.01, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cc(Cl)cc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OZKHBJNCGRDAAE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 495.37, ALogP 4.86, HBA 6, HBD 4, PSA 111.62, QED 0.27
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(Cl)c(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VGXIUZGPRFKVIU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.37, ALogP 4.86, HBA 6, HBD 4, PSA 111.62, QED 0.27
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4ccc(F)c(Cl)c4)cc[nH]c3=O)nc12
InChIKey: DJEARTUSVWKEAS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.92, ALogP 4.35, HBA 6, HBD 4, PSA 111.62, QED 0.29
Compound (SMILES): COc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIKey: ZFWLXTPDKRBCNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.95, ALogP 4.22, HBA 7, HBD 4, PSA 120.85, QED 0.27
Compound (SMILES): CCCOc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Cl
InChIKey: QCLLJBIDXQRZLO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 519.01, ALogP 5, HBA 7, HBD 4, PSA 120.85, QED 0.22
Compound (SMILES): COC(CNc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1)c1cccc(Cl)c1
InChIKey: UDEUTOREOCQEBQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 474.95, ALogP 4.87, HBA 6, HBD 3, PSA 100.62, QED 0.31
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(C)c4cccc(Br)c4)cc[nH]c3=O)nc12
InChIKey: NCWNPKMGACZKLI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.4, ALogP 5.39, HBA 5, HBD 3, PSA 91.39, QED 0.29
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-HXUWFJFHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-FQEVSTJZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC3CC3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: XKWKJRMCRANYBV-LXEMEFDRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 457.61, ALogP 4.79, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: UZRSCKHSQPJWCB-JFAIYWTASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 485.55, ALogP 4.94, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZPIIEVCIDAXTFU-VYULJUTASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 473.66, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)O)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GLKBGMLFLXJOJR-AAJJWQDLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.63, ALogP 4.15, HBA 5, HBD 2, PSA 70, QED 0.63
Compound (SMILES): COCC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@](C)(c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: HFQCJPQBQUZNQQ-PAQODBCHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.63, ALogP 4.2, HBA 5, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CN(C)CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZOJNIVLVFGPWTA-LXEMEFDRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.65, ALogP 3.94, HBA 5, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: UHNDECGZIZKDKD-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.65, ALogP 5.42, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=O)NC1CCCCC1)[C@@H](C)O
InChIKey: MFTPPHGVFJWMSL-HXAQDDAUSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 795.98, ALogP 2, HBA 10, HBD 7, PSA 230.52, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=S)NC1CC1)[C@@H](C)O
InChIKey: CRQNZENSIYETIC-DAKCEEIASA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 769.97, ALogP 1, HBA 10, HBD 7, PSA 213.45, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=O)NC(C)(C)C)[C@H](C)O
InChIKey: ZALLORWCILBTOM-MUQLUMEMSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 769.94, ALogP 1.47, HBA 10, HBD 7, PSA 230.52, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=O)NC1CCCC1)[C@@H](C)O
InChIKey: ACGWIQSKBNBWSK-BSAGQGNBSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 781.95, ALogP 1.61, HBA 10, HBD 7, PSA 230.52, QED 0.1
Compound (SMILES): CCOC(=O)CNC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(C)C)[C@@H](C)O
InChIKey: YDKMMAHTBIFHHI-KRTSLMBKSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 799.92, ALogP 0.24, HBA 12, HBD 7, PSA 256.82, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1cccc2cccnc12)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1COC(=O)NC(C)(C)C)[C@@H](C)O
InChIKey: DRWRWZQFDFIOFY-WUZWQBHTSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 770.93, ALogP 0.87, HBA 11, HBD 7, PSA 243.41, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1cccc2cccnc12)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)COC(=O)NC(C)(C)C)[C@@H](C)O
InChIKey: IHXWXMBFUSWEPW-YUKMGLFXSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 744.89, ALogP 0.38, HBA 11, HBD 8, PSA 252.2, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)COC(=O)NC(C)(C)C)[C@@H](C)O
InChIKey: SXYCGTBMJRWSSZ-ZUJIFFQZSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 743.9, ALogP 0.98, HBA 10, HBD 8, PSA 239.31, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)COC(=O)NC1CCCC1)[C@H](C)O
InChIKey: POFAAXDPHZIKQK-SVSFJFNHSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 755.91, ALogP 1.13, HBA 10, HBD 8, PSA 239.31, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)COC(=O)NC12CC3CC(CC(C3)C1)C2)[C@@H](C)O
InChIKey: YFAIWXIDUBROKH-GRMSWIAASA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to CD4 by SPR assay
Measurement: Kd = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 822.02, ALogP 2.15, HBA 10, HBD 8, PSA 239.31, QED 0.09
Compound (SMILES): CN(C)CCCOc1ccc(Nc2ncnc3ccccc23)c(CN(C)C)c1
InChIKey: DOTSBJMFBWVNQU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): CN(C)Cc1cc(OCCCN2CCCCC2)ccc1Nc1ncnc2ccccc12
InChIKey: XKJWHIKEQTVYTN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 419.57, ALogP 4.69, HBA 6, HBD 1, PSA 53.52, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(Oc2ncnc3ccccc23)c(C(=O)N(C)C)c1
InChIKey: SKXQMSLNZMPLOL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 394.48, ALogP 3.45, HBA 6, HBD 0, PSA 67.79, QED 0.55
Compound (SMILES): CN(C)Cc1cc(OCC2CCCN(C)C2)ccc1OCc1ccccc1Cl
InChIKey: QMWPZWLGODFRSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.97, ALogP 4.7, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): CC(C)N1CCC(Oc2ccc(OCc3ccccc3Cl)c(CN(C)C)c2)C1
InChIKey: FBKHHDDILLEADA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.97, ALogP 4.84, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCCOc1ccc(OCc2ccccc2Cl)c(CN(C)C)c1
InChIKey: CEBAPERBUVESRP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.93, ALogP 4.31, HBA 4, HBD 0, PSA 24.94, QED 0.58
Compound (SMILES): CN(C)Cc1cc(OCCCN2CCCCC2)ccc1OCc1ccccc1Cl
InChIKey: HMXWPBGRFLJEDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 416.99, ALogP 5.24, HBA 4, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc(OCCCN2CCCCC2)ccc1OCc1ccccc1Cl
InChIKey: DSABCKFCVLVXGS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.98, ALogP 4.88, HBA 4, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc(OCCCN2CCOCC2)ccc1OCc1ccccc1Cl
InChIKey: BXTBBNDRCZWMOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.95, ALogP 3.72, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): CN(C)C(=O)c1cc(OCCC2CCCN2C)ccc1OCc1ccccc1Cl
InChIKey: OIUKHOKFISNBRK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 416.95, ALogP 4.48, HBA 4, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): COc1ccccc1COc1ccc(OCCCN2CCOCC2)cc1C(=O)N(C)C
InChIKey: BPEZVVODQWGNAO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.53, ALogP 3.08, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): COc1ccccc1COc1ccc(OCCCN2CCCCC2)cc1C(=O)N(C)C
InChIKey: VENXBZSBSZLMHU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.56, ALogP 4.23, HBA 5, HBD 0, PSA 51.24, QED 0.53
Compound (SMILES): O=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1
InChIKey: CWTXUHVXNNFEPT-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta-2 adrenoceptor expressed in CHO cells assessed as elevation of cAMP
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 434.54, ALogP 2.61, HBA 5, HBD 5, PSA 101.82, QED 0.3
Compound (SMILES): Cc1cc(-n2ccnc2)cc2nc(-c3c(NCc4ccccn4)cc[nH]c3=O)[nH]c12
InChIKey: GLTRPHMPCVLOJS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 397.44, ALogP 3.42, HBA 6, HBD 3, PSA 104.28, QED 0.42
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: QYHQSWFHKDOPJR-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.51, ALogP 3.43, HBA 6, HBD 4, PSA 111.62, QED 0.31
Compound (SMILES): Cc1cc(Br)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: HHYOQRDAWFAMAJ-INIZCTEOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.34, ALogP 4, HBA 4, HBD 4, PSA 93.8, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: ULETZFIZUULMSQ-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.54, ALogP 4.91, HBA 4, HBD 4, PSA 93.8, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccc4)cc[nH]c3=O)nc12
InChIKey: AKIQDXURYNYZSE-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.53, ALogP 5.05, HBA 4, HBD 4, PSA 93.8, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(C)c3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1
InChIKey: OIEZHHIBUVJWBU-QFIPXVFZSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.57, ALogP 4.92, HBA 5, HBD 4, PSA 103.03, QED 0.25
Compound (SMILES): Cc1cccc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LOYHRPQPVDZCBA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.86, ALogP 4.03, HBA 4, HBD 4, PSA 93.8, QED 0.41
Compound (SMILES): Cc1cc(C(N)=O)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: RWTQXCQZLXMHMX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 437.89, ALogP 3.12, HBA 5, HBD 5, PSA 136.89, QED 0.32
Compound (SMILES): CNC(=O)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: VNHSWSVUHFYHIZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 451.91, ALogP 3.39, HBA 5, HBD 5, PSA 122.9, QED 0.31
Compound (SMILES): Cc1cc(C(=O)N(C)C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AENCTNCRKXVXOM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.94, ALogP 3.73, HBA 5, HBD 4, PSA 114.11, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NC2CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: UHIYZXSEOHGEBS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 477.95, ALogP 3.92, HBA 5, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(C(=O)NC2CCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VOEZJKBTZPTQLU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.01, ALogP 4.7, HBA 5, HBD 5, PSA 122.9, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NC2CCCCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: AMKPHWUXNDGLHA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.03, ALogP 5.09, HBA 5, HBD 5, PSA 122.9, QED 0.23
Compound (SMILES): Cc1cc(C2=NCCN2C)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: DJXOQVPIGHGJIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 476.97, ALogP 3.72, HBA 6, HBD 4, PSA 109.4, QED 0.34
Compound (SMILES): Cc1cc(C2=NC(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: QQDQTWDEUJPACU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.97, ALogP 3.76, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): Cc1cc(C2=NC(C)(C)CN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: IQSICYGTAPFFKF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in recombinant insect cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491, ALogP 4.15, HBA 6, HBD 5, PSA 118.19, QED 0.28
Compound (SMILES): Cc1cc(C2=NCCCN2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OPICGPYWGONRDP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.97, ALogP 3.77, HBA 6, HBD 5, PSA 118.19, QED 0.29
Compound (SMILES): CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
InChIKey: WGPYWDLNUPWWNN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.93, ALogP 3.57, HBA 5, HBD 6, PSA 129.68, QED 0.2
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccncc1
InChIKey: WQSHHAVECQJKLX-YBFXNURJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): NC(=S)N/N=C/c1ncccc1N
InChIKey: XMYKNCNAZKMVQN-NYYWCZLTSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 9078 nM (pChEMBL 5.039999961853027)
Descriptors: MW 195.25, ALogP -0.17, HBA 4, HBD 3, PSA 89.32, QED 0.35
Compound (SMILES): Cc1cnc(-c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)[nH]1
InChIKey: ZTSJUQOBFLZJMJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.95, ALogP 4.72, HBA 5, HBD 5, PSA 122.48, QED 0.24
Compound (SMILES): CC(C)(Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: RJMSFLODFKHYEI-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta-2 adrenoceptor expressed in CHO cells assessed as elevation of cAMP
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 462.59, ALogP 3.39, HBA 5, HBD 5, PSA 101.82, QED 0.3
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: BNWMNRFNCJDJEV-BCHFMIIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta-2 adrenoceptor expressed in CHO cells assessed as elevation of cAMP
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 448.56, ALogP 3, HBA 5, HBD 5, PSA 101.82, QED 0.31
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(C)(=O)=O)cc2)c1N
InChIKey: PEAZARIFDFJHCX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 398.46, ALogP 3.51, HBA 4, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N
InChIKey: UZFISAOOMRYRDS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 453.54, ALogP 3.89, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)ccc1N
InChIKey: DGBJOLUYPDVPFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.24, ALogP 2.17, HBA 2, HBD 2, PSA 69.11, QED 0.78
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccncc2)c1N
InChIKey: INRJBVLMKPWSHK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.33, ALogP 3.24, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N
InChIKey: BCCAUXVIGOFAIG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.51, ALogP 3.63, HBA 4, HBD 2, PSA 106.49, QED 0.59
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: JQFFORXNDDEBAU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant GST-IKKbeta by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.42, ALogP 2.49, HBA 4, HBD 3, PSA 129.27, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: XJLFMRGTLRIXDT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.88, ALogP 3, HBA 4, HBD 3, PSA 129.27, QED 0.58
Compound (SMILES): C[C@H](Cc1cccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: AOJZKEWJJYTGIX-QUGAMOGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 517.45, ALogP 4.3, HBA 5, HBD 5, PSA 101.82, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(C(N)=O)c2N)cc1
InChIKey: KPNVJRNAVPIVGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.9, ALogP 3.73, HBA 4, HBD 3, PSA 115.28, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1
InChIKey: WGNQUKSMRNUEGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.46, ALogP 3.07, HBA 4, HBD 3, PSA 115.28, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)c1
InChIKey: NPWNVMHFIHQSNR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.46, ALogP 3.07, HBA 4, HBD 3, PSA 115.28, QED 0.59
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: IVJPEEHVYKDQEO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 2.35, HBA 4, HBD 3, PSA 129.27, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2cccc(S(N)(=O)=O)c2)c1N
InChIKey: QQEMQQIAVWZRQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.43, ALogP 2.35, HBA 4, HBD 3, PSA 129.27, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(CS(N)(=O)=O)cc2)c1N
InChIKey: SNZXBPCCTHLEJR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.46, ALogP 2.49, HBA 4, HBD 3, PSA 129.27, QED 0.59
Compound (SMILES): CN(C)c1cccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)c1
InChIKey: BECURVMRNVRADE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 3.77, HBA 3, HBD 2, PSA 72.35, QED 0.71
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIKey: WMGRMDGUJMSYTC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 142.16, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: BXNCYRLCPLEWHZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.52, ALogP 1.75, HBA 6, HBD 3, PSA 163.41, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1
InChIKey: JQASIMVVUZRGTP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.61, ALogP 2.89, HBA 6, HBD 2, PSA 140.63, QED 0.5
Compound (SMILES): COc1ccc(-c2ccncc2)cc1C(N)=O
InChIKey: QEYUQXQAUUYZDC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.25, ALogP 1.86, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccccc2)cc1-c1ccncc1
InChIKey: UIVOITGPXIFTGD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccc(Cl)cc2)cc1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PGMGCWOOCLJXIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.89, ALogP 3.43, HBA 4, HBD 2, PSA 112.48, QED 0.66
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-RIQJEONASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver cathepsin D
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): COc1c(C(N)=O)cc(-c2ccncc2)cc1-c1ccccc1
InChIKey: CAVZKMMEPFAEIZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.52, HBA 3, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NC(C)(C)C
InChIKey: AHWCYDXQIXZVRK-RPQLRNILSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 695.91, ALogP 3.14, HBA 9, HBD 4, PSA 149.96, QED 0.21
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccnc5)cnc(N)c34)cc2)c1
InChIKey: FFQLXAQWHRYUNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR phosphorylation in NIH3T3 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 451.56, ALogP 6.56, HBA 5, HBD 3, PSA 92.93, QED 0.29
Compound (SMILES): Nc1nccc2scc(-c3ccccc3)c12
InChIKey: VLRHRAKTBJPHDR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): Nc1ccc(-c2csc3ccnc(N)c23)cc1
InChIKey: RSUCBZJSTXEGSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 241.32, ALogP 3.13, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)c4ccccc4)cc3)c12
InChIKey: GGTJYGSVSIHWGN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.43, ALogP 4.8, HBA 4, HBD 2, PSA 68.01, QED 0.56
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: YQQLLLJHDXFGPW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 360.44, ALogP 5.19, HBA 4, HBD 3, PSA 80.04, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Cc1cccc(N(C)C(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: DZNQOHSTGMPDAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 388.5, ALogP 5.52, HBA 4, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)N(C)c2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: VLPOVGNNZATENW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.5, ALogP 5.52, HBA 4, HBD 2, PSA 71.25, QED 0.49
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: NIHONILVXALYIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.48, ALogP 5.04, HBA 4, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GVEFXOFPHJTMJZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.48, ALogP 5.04, HBA 4, HBD 2, PSA 68.01, QED 0.53
Compound (SMILES): Cc1cccc(NC(=S)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: DXMWFFVBWKNCPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.54, ALogP 5.66, HBA 4, HBD 3, PSA 62.97, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(-c3csc4ccnc(N)c34)c2)c1
InChIKey: ZHDDXXTZBWXLRG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ccnc(N)c34)cc2)c1
InChIKey: GKGNSRLOXYQDEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)cc1
InChIKey: YAXKDFFAKGXIMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)ccc1O
InChIKey: ADQRBHFZBAJWNL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.22, ALogP 1.55, HBA 3, HBD 2, PSA 76.21, QED 0.8
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: FBYCEOKGACAURW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.86, ALogP 3.13, HBA 4, HBD 3, PSA 123.48, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2csc3ccnc(N)c23)cc1
InChIKey: JYMFGIUOAGXDFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: VCBUOQYGDSWJSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.5, ALogP 5.75, HBA 4, HBD 3, PSA 80.04, QED 0.42
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2O)cc1
InChIKey: OAQMKPUPUMKMQK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of human recombinant GST-IKKalpha by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.44, ALogP 2.73, HBA 4, HBD 3, PSA 109.49, QED 0.63