lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCN1CCCC1)Nc1ccc2c(Nc3ccc(NC(=O)CCN4CCCC4)cc3)c3ccc(NC(=O)CCCCCN4CCCC4)cc3nc2c1
InChIKey: GJAZFTXCJAJYIM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 775.05, ALogP 8.75, HBA 8, HBD 4, PSA 121.94, QED 0.05
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCCC4)cc3nc2c1
InChIKey: RGHKPLRVHYUFND-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 431.54, ALogP 3.46, HBA 5, HBD 2, PSA 77.57, QED 0.58
Compound (SMILES): Cc1cc2nc(-c3cscn3)[nH]c2cc1C
InChIKey: JGXXCNCBFLNLLB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 229.31, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)CCN2CCOCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
InChIKey: JSTRBBFHRKOOAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 572.01, ALogP 4.84, HBA 6, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(N)=O
InChIKey: HFNOJRNMQBCLBR-XICMLOBYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 568.72, ALogP 2.69, HBA 6, HBD 3, PSA 147.9, QED 0.43
Compound (SMILES): c1cc2[nH]c(-c3cscn3)nc2cn1
InChIKey: ZLDMVYZYJDSJCY-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 1724 nM (pChEMBL 5.760000228881836)
Descriptors: MW 202.24, ALogP 2.08, HBA 4, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): c1ccc(-c2nc3cc[nH]cc-3n2)nc1
InChIKey: QXUOBVRBRNKLIP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 196.21, ALogP 1.97, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: HLUQDWRHBPWVNT-LVHVEONVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203E
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1201.31
Compound (SMILES): Cc1cc(OCCCS(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: VMZCSGVUCCGELW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 602.99, ALogP 5.11, HBA 6, HBD 2, PSA 124.79, QED 0.18
Compound (SMILES): Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Br)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: VTKQMYBNXZEBGS-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 540.46, ALogP 7.67, HBA 3, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GUILBDPDYMIGBQ-GBWZQAKSSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1184.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WMTZDAHGKCEIAT-ILJNECBNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity on halphaCGRP-induced cAMP accumulation at human neuroblastoma SK-N-MC cells
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1170.33
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIKey: YIZCHMUISVLGQZ-OREWIGCKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 716.88, ALogP 4.06, HBA 8, HBD 3, PSA 160.21, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCCCCCO3)C(=O)C(=O)NCC(=O)O
InChIKey: SERDNYHDAGKGLR-YQVYFVOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 626.75, ALogP 2.4, HBA 7, HBD 4, PSA 171.21, QED 0.3
Compound (SMILES): C[N+](C)(CC#CCN1OCCC1=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: NSYYTTOLDWKQNE-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 498.67, ALogP 2.55, HBA 4, HBD 0, PSA 66.92, QED 0.18
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: JYDWWAAZBXIGRQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.55, ALogP 1.44, HBA 7, HBD 1, PSA 92.57, QED 0.7
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: WHGDFNLNGDQEPW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 690.89, ALogP 6.4, HBA 8, HBD 4, PSA 121.94, QED 0.11
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: JCLRHYGEABKRFA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 704.92, ALogP 6.79, HBA 8, HBD 4, PSA 121.94, QED 0.1
Compound (SMILES): CCC[N+](CCC)(CCC)CCCCCCCCCCCC[N+](CCC)(CCC)CCC.[Br-].[Br-]
InChIKey: YIKWVPKBTYVFAJ-UHFFFAOYSA-L
Target: Phospholipase B (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q9P8P2
Assay: Inhibition of Cryptococcus neoformans H99 PLB1activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.87, ALogP 8.98, HBA 0, HBD 0, PSA 0, QED 0.1
Compound (SMILES): CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[Cl-].[Cl-]
InChIKey: DODZMPJGCIFMND-UHFFFAOYSA-L
Target: Phospholipase B (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q9P8P2
Assay: Inhibition of Cryptococcus neoformans H99 PLB1activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 539.03, ALogP 11.32, HBA 0, HBD 0, PSA 0, QED 0.06
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1
InChIKey: XGTIVPZSNDKUFO-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 314.39, ALogP 0.8, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: MRMUOZCXACZMBV-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 359.39, ALogP 0.71, HBA 6, HBD 2, PSA 128.37, QED 0.4
Compound (SMILES): CC(C)(C)/N=C(\S)NCCCn1ccnc1
InChIKey: IZNYWVYBUKHTBO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 14720 nM (pChEMBL 4.829999923706055)
Descriptors: MW 240.38, ALogP 1.95, HBA 3, HBD 2, PSA 42.21, QED 0.37
Compound (SMILES): CCONC(=O)c1cn(C)c(=O)c(F)c1Nc1ccc(Br)cc1F
InChIKey: GSLVKBRGRSHUAU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.2, ALogP 2.85, HBA 5, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): CONC(=O)c1cn(C)c(=O)c(C)c1Nc1ccc(Br)cc1F
InChIKey: FFWCBXXLTJLUOY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.21, ALogP 2.63, HBA 5, HBD 2, PSA 72.36, QED 0.8
Compound (SMILES): O=C(CCCN1CCCC1)Nc1ccc2c(Nc3ccc(NC(=O)CCN4CCCC4)cc3)c3ccc(NC(=O)CCCN4CCCC4)cc3nc2c1
InChIKey: NCHMNXXGXAICBE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 718.95, ALogP 7.19, HBA 8, HBD 4, PSA 121.94, QED 0.09
Compound (SMILES): Cc1c(CCOc2ccc(CCCC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIKey: LRUBTCKCSUPSGH-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cytosolic phospholipase A2-alpha in GLU micelle assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.09, ALogP 8.27, HBA 3, HBD 1, PSA 51.46, QED 0.18
Compound (SMILES): CCC(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: WGVCCFSNQUSAKL-BHWOMJMDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.44, ALogP 1.75, HBA 4, HBD 2, PSA 85.23, QED 0.7
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BXAZNJCLCXBVJT-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.45, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): CCONC(=O)c1cn(C)c(=O)c(C)c1Nc1ccc(Br)cc1F
InChIKey: IKVITEMYFVVJFY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.23, ALogP 3.02, HBA 5, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): Cc1cc(C#N)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIKey: RXQSMZOUOHXYOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 497.96, ALogP 3.72, HBA 6, HBD 2, PSA 139.35, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: BGNFQBMDFVWHBS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.33, ALogP 3.86, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: JOPNJLSDCGCEFK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 220.24, ALogP 2.5, HBA 3, HBD 1, PSA 65.36, QED 0.68
Compound (SMILES): CCCCCCCCC#Cc1ccc(C(=O)CCC(=O)O)cc1
InChIKey: JJPRJMIBECZYNN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.43, ALogP 4.84, HBA 2, HBD 1, PSA 54.37, QED 0.38
Compound (SMILES): O=C(O)CCC(=O)c1ccc(C#CCOCc2ccccc2)cc1
InChIKey: JIGAPWRVDSTJDZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 322.36, ALogP 3.3, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#CCOCc2ccccc2)cc1
InChIKey: IIMXFTNJRIHVRA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 350.41, ALogP 3.94, HBA 3, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CCCCn1c(Cc2cc(OC)ccc2Cl)nc2c(N)ncnc21
InChIKey: DXDYGIQDPILWPD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.83, ALogP 3.46, HBA 6, HBD 1, PSA 78.85, QED 0.74
Compound (SMILES): Cc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
InChIKey: YKQLINABFSSIOQ-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 417.44, ALogP 4.41, HBA 4, HBD 1, PSA 72.26, QED 0.79
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNCC(C)C)c1
InChIKey: KMJABBFGNSKIPW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.39, ALogP 3.42, HBA 8, HBD 2, PSA 90.88, QED 0.36
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCCN4CCCC4)cc3nc3cc(NC(=O)CCCCN4CCCC4)ccc23)cc1
InChIKey: JANBDPPHVAVVMX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 649.88, ALogP 7.61, HBA 7, HBD 3, PSA 92.84, QED 0.09
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCCCN4CCCC4)cc3nc3cc(NC(=O)CCCCCN4CCCC4)ccc23)cc1
InChIKey: UVWHCKREVBVRRG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 677.94, ALogP 8.39, HBA 7, HBD 3, PSA 92.84, QED 0.08
Compound (SMILES): S=C(NCCc1cc2ccccc2[nH]1)SCc1ccc2ccccc2c1
InChIKey: FQSXRBHTSJYEHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 11550 nM (pChEMBL 4.940000057220459)
Descriptors: MW 376.55, ALogP 5.67, HBA 2, HBD 2, PSA 27.82, QED 0.44
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCC=C(C)C)c1
InChIKey: WLTOIVIRGVHOAN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.36, ALogP 4.53, HBA 7, HBD 1, PSA 78.85, QED 0.41
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1
InChIKey: XOGIZRHMTHEIRK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 498.39, ALogP 3.56, HBA 8, HBD 2, PSA 90.88, QED 0.36
Compound (SMILES): O=C(CCCCN1CCCC1)Nc1ccc2c(Nc3ccc(NC(=O)CCN4CCCC4)cc3)c3ccc(NC(=O)CCCCN4CCCC4)cc3nc2c1
InChIKey: LRIZBBKJMPGFLZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 747, ALogP 7.97, HBA 8, HBD 4, PSA 121.94, QED 0.06
Compound (SMILES): S=C(NCCc1cc2ccccc2[nH]1)SCc1cccnc1
InChIKey: JOAUUYDJXPDKCV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 28380 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.48, ALogP 3.91, HBA 3, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): S=C(NCCc1cc2ccccc2[nH]1)SCc1ccncc1
InChIKey: UFSPXHORGVLOIP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 20480 nM (pChEMBL 4.690000057220459)
Descriptors: MW 327.48, ALogP 3.91, HBA 3, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): C[N+]12CCCC(c3ccccc3)C1c1[nH]c3ccccc3c1CC2
InChIKey: LZMVFVZIXDUMSW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.46, ALogP 4.79, HBA 0, HBD 1, PSA 15.79, QED 0.62
Compound (SMILES): COc1ccc(C/N=C(\S)NCCCn2ccnc2)cc1OC
InChIKey: XYENOKGNKNXUGG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 334.45, ALogP 2.37, HBA 5, HBD 2, PSA 60.67, QED 0.34
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: RSBRWYJAUXCERN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 320.39, ALogP 3.49, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): c1ccc(C23CCCCN2CCc2c3[nH]c3ccccc23)cc1
InChIKey: WAEHSRNKOQVNHT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.45, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CCCCn1c(Cc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: CSSBEHMUMWBFOC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.29, ALogP 3.41, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: FPMBLCHVDGURBC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.46, ALogP 3.38, HBA 8, HBD 1, PSA 88.08, QED 0.69
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OQWWYXZJKRAMIK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 306.36, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): Cc1ccc(OCCCn2ccnc2)cc1
InChIKey: ZBMJKUZAILIVOY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 216.28, ALogP 2.66, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1ccc(Cl)cc1
InChIKey: JBEURRGDHCSQDK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 294.81, ALogP 2.91, HBA 3, HBD 2, PSA 41.88, QED 0.66
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)nc(F)nc21
InChIKey: DQJGAHVMXRVGOK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.31, ALogP 3.73, HBA 7, HBD 1, PSA 78.85, QED 0.25
Compound (SMILES): CCC(C)NCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: KSNCNMVOGISZFZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 512.42, ALogP 3.95, HBA 8, HBD 2, PSA 90.88, QED 0.33
Compound (SMILES): O=C1CNC(=S)N1CCCn1ccnc1
InChIKey: IMPHTMIOYCILIV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 224.29, ALogP -0.01, HBA 4, HBD 1, PSA 50.16, QED 0.73
Compound (SMILES): CCCCCCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: RPSYWEPJQQLLJN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 362.47, ALogP 5.33, HBA 2, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): O=C(O)CC(CC1CCCC1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: VFGCXHQYVYXXSU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 360.45, ALogP 4.94, HBA 2, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): C/N=C(\S)NCCCn1ccnc1
InChIKey: IKGBJMGGNGHTRK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 198.29, ALogP 0.78, HBA 3, HBD 2, PSA 42.21, QED 0.32
Compound (SMILES): CCC/N=C(\S)NCCCn1ccnc1
InChIKey: WGVUZFDRFKVABB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 226.35, ALogP 1.56, HBA 3, HBD 2, PSA 42.21, QED 0.33
Compound (SMILES): COc1ncc(C(=O)NOCCO)c(Nc2ccc(Br)cc2F)c1Cl
InChIKey: FTCCQBNNJSPYNP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 6786 nM (pChEMBL 5.170000076293945)
Descriptors: MW 434.65, ALogP 3.04, HBA 6, HBD 3, PSA 92.71, QED 0.46
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCNCC(C)(C)C)c1
InChIKey: FGUVIEZMWVLUBS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.42, ALogP 3.81, HBA 8, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): O=C(NOCCO)c1cnc(Cl)c(Cl)c1Nc1ccc(Br)cc1F
InChIKey: YVRWHISSONJPQN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against MEK1
Measurement: IC50 = 4496 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.07, ALogP 3.69, HBA 5, HBD 3, PSA 83.48, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIKey: DSYIOLJCYYJVBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 518.98, ALogP 3.56, HBA 7, HBD 2, PSA 134.02, QED 0.41
Compound (SMILES): COc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
InChIKey: FNOJODPBNQXNDZ-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.43, ALogP 4.11, HBA 5, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: UBBCYDDYWOHYNA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 3.88, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIKey: SQGNYTDBQSSZEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 486.98, ALogP 4.16, HBA 5, HBD 2, PSA 115.56, QED 0.49
Compound (SMILES): COc1ccncc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
InChIKey: TVLWNDHVNHEARD-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.43, ALogP 4.11, HBA 5, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): COc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1
InChIKey: UDTLORPXACRJRN-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.43, ALogP 4.11, HBA 5, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): S=C(NCCCn1ccnc1)NCc1ccccc1
InChIKey: ICBLUJDLLZTRDH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 5670 nM (pChEMBL 5.25)
Descriptors: MW 274.39, ALogP 1.94, HBA 3, HBD 2, PSA 41.88, QED 0.62
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1ccccc1
InChIKey: SHTFQESPDQMQDM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.37, ALogP 2.26, HBA 3, HBD 2, PSA 41.88, QED 0.64
Compound (SMILES): CCCCn1c(Cc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIKey: UUKVBKHGDGVWSB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.29, ALogP 3.57, HBA 6, HBD 1, PSA 78.85, QED 0.7
Compound (SMILES): COc1ccc(I)c(Sc2nc3c(N)ncnc3n2CCCNC(C)(C)C)c1
InChIKey: VNMOWKHAHQJUJI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against HER2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 512.42, ALogP 3.95, HBA 8, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): COc1ccc(C2(/C(S)=N/CCCn3ccnc3)CCCCC2)cc1
InChIKey: AAMLNDSVOCHPQU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.52, ALogP 4.51, HBA 4, HBD 1, PSA 39.41, QED 0.34
Compound (SMILES): S=C(NCCCn1ccnc1)Nc1cccc2ccccc12
InChIKey: HJLUOMDENSYZEH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.43, ALogP 3.41, HBA 3, HBD 2, PSA 41.88, QED 0.56
Compound (SMILES): Cc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: GKZAVNVXUKYDFG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 274.39, ALogP 2.98, HBA 3, HBD 2, PSA 42.21, QED 0.38
Compound (SMILES): CCc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: APRXZRRHZZHJCM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 288.42, ALogP 3.23, HBA 3, HBD 2, PSA 42.21, QED 0.37
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIKey: BPPUZZNZBFGNFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 605.82, ALogP 5.33, HBA 5, HBD 2, PSA 115.56, QED 0.35
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(Br)c1
InChIKey: AIFBSHYMNHBOFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 572.26, ALogP 4.96, HBA 5, HBD 2, PSA 115.56, QED 0.39
Compound (SMILES): COc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1OC
InChIKey: HNOOCSFLRCFDKF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.47, ALogP 2.94, HBA 5, HBD 1, PSA 48.31, QED 0.59
Compound (SMILES): COc1ccc(/N=C(\S)CCCCn2ccnc2)cc1OC
InChIKey: LFIQBVJUXQPZQA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 319.43, ALogP 3.73, HBA 5, HBD 1, PSA 48.64, QED 0.35
Compound (SMILES): C[C@@H](/C(S)=N/CCCn1ccnc1)c1ccccc1
InChIKey: FXMZGSXGXXTNAW-CYBMUJFWSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 273.41, ALogP 3.41, HBA 3, HBD 1, PSA 30.18, QED 0.37
Compound (SMILES): Cc1cc(Cl)cc(C(=O)c2cc(Cl)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2C)c1
InChIKey: BMOJLYKWVNBRLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.4, ALogP 4.51, HBA 5, HBD 2, PSA 115.56, QED 0.46
Compound (SMILES): S=C(NCCc1cc2ccccc2[nH]1)SCc1ccccc1
InChIKey: UDMBZULQHCKYPT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 326.49, ALogP 4.52, HBA 2, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): O=C(O)CCC(=O)c1ccc(C#CCO)cc1
InChIKey: WJAZWFDODWLPHA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 15370 nM (pChEMBL 4.809999942779541)
Descriptors: MW 232.23, ALogP 1.08, HBA 3, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCN4CCCC4)cc3nc3cc(NC(=O)CCCN4CCCC4)ccc23)cc1
InChIKey: XWLUQMHOSNAPOE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity from human A2780 cells
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 621.83, ALogP 6.83, HBA 7, HBD 3, PSA 92.84, QED 0.14
Compound (SMILES): Fc1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: UIMWCUMOENEPBR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 278.36, ALogP 2.81, HBA 3, HBD 2, PSA 42.21, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(CCc1ccccc1)CC2
InChIKey: ZOYFGQMKVZZMJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 4.94, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1cncnc1
InChIKey: KVLPLXQWPNHMAG-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.4, ALogP 3.5, HBA 5, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIKey: OEXFHGDRMDVSJT-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.43, ALogP 4.11, HBA 5, HBD 1, PSA 81.49, QED 0.79
Compound (SMILES): CSc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIKey: UWPJPKZVJGAYBO-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.5, ALogP 4.83, HBA 5, HBD 1, PSA 72.26, QED 0.68
Compound (SMILES): O=C(O)CCc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: FYPQECPTVJQSOG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.38, ALogP 4.73, HBA 3, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C#N)nc1
InChIKey: LXGRLACDWXGBOS-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.42, ALogP 3.97, HBA 5, HBD 1, PSA 96.05, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(O)nc1
InChIKey: CLXUTDPLOGZKKF-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.41, ALogP 3.81, HBA 5, HBD 2, PSA 92.49, QED 0.77
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UXUCKEBTHPCTFJ-OVCLIPMQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 344.37, ALogP 4.81, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): CC1CN(c2ccc(C#N)c(C(F)(F)F)c2)C(C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: JKMJQRRLCJXPOK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): COc1ccc(C/C(S)=N/CCCn2ccnc2)cc1OC
InChIKey: OHXZLILWGCLLQM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 319.43, ALogP 2.86, HBA 5, HBD 1, PSA 48.64, QED 0.35
Compound (SMILES): CS/C(S)=N\CCc1csc2ccccc12
InChIKey: GCJGCNAYEGRSAX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 40950 nM (pChEMBL 4.389999866485596)
Descriptors: MW 267.44, ALogP 4.09, HBA 3, HBD 1, PSA 12.36, QED 0.5
Compound (SMILES): c1ccc(C2CCCN3CCc4c([nH]c5ccccc45)C23)cc1
InChIKey: KRAYBRNWGRIQNM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 4.64, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: VRBHQDUOTOPSLA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 332.36, ALogP 4.34, HBA 3, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CS/C(S)=N/CCCc1c[nH]c2ccccc12
InChIKey: NDDDWJQLRFNJSC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 33970 nM (pChEMBL 4.46999979019165)
Descriptors: MW 264.42, ALogP 3.75, HBA 2, HBD 2, PSA 28.15, QED 0.37
Compound (SMILES): CS/C(S)=N/C1Cc2ccccc2C1
InChIKey: AWRSIUAOACBAOQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 42060 nM (pChEMBL 4.380000114440918)
Descriptors: MW 223.37, ALogP 2.8, HBA 2, HBD 1, PSA 12.36, QED 0.44
Compound (SMILES): CS/C(S)=N\Cc1ccc2ccccc2c1
InChIKey: QZIRYJGHKRLVRO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 47570 nM (pChEMBL 4.320000171661377)
Descriptors: MW 247.39, ALogP 3.99, HBA 2, HBD 1, PSA 12.36, QED 0.48
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)Cc2ccn(C)c2CC1
InChIKey: OAZSHGRDDGNHHT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.13, HBA 2, HBD 1, PSA 23.96, QED 0.68
Compound (SMILES): CCOC(=O)C(CBr)c1ccccc1
InChIKey: ZFAMQJATRWOMHH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.13, ALogP 2.73, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(N)nc1
InChIKey: PWOHOJWLXMLZQL-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.42, ALogP 3.69, HBA 5, HBD 2, PSA 98.28, QED 0.78
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(Cl)nc1
InChIKey: UJICGDSRLDKUIK-QWHCGFSZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 437.85, ALogP 4.76, HBA 4, HBD 1, PSA 72.26, QED 0.69
Compound (SMILES): C=CCSC(=S)NCc1cc2ccccc2[nH]1
InChIKey: OICPHWKXRZQFNB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 36950 nM (pChEMBL 4.429999828338623)
Descriptors: MW 262.4, ALogP 3.46, HBA 2, HBD 2, PSA 27.82, QED 0.65
Compound (SMILES): S=C(NCc1cc2ccccc2[nH]1)SCc1ccccc1
InChIKey: PHBHIYCWGKONRK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 312.46, ALogP 4.48, HBA 2, HBD 2, PSA 27.82, QED 0.7
Compound (SMILES): COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIKey: FZQXMGLQANXZRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.42, ALogP 2.28, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): COc1ccc(N/C(S)=N/CCn2ccnc2)cc1OC
InChIKey: PKNNHUPOTGWNCN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 17660 nM (pChEMBL 4.75)
Descriptors: MW 306.39, ALogP 2.3, HBA 5, HBD 2, PSA 60.67, QED 0.49
Compound (SMILES): c1ccc(C2CC3c4[nH]c5ccccc5c4CCN3C2)cc1
InChIKey: LCMWATPIENTMFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 4.25, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIKey: IQMALUHRLDMWJS-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.44, ALogP 3.89, HBA 6, HBD 1, PSA 98.56, QED 0.7
Compound (SMILES): CS/C(S)=N\Cc1ccccc1
InChIKey: JUTAFHRHNRXJPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibitory activity against human IDO
Measurement: Ki = 72410 nM (pChEMBL 4.139999866485596)
Descriptors: MW 197.33, ALogP 2.84, HBA 2, HBD 1, PSA 12.36, QED 0.44
Compound (SMILES): COc1ccc(N/C(S)=N/CCCCn2ccnc2)cc1OC
InChIKey: VXLOBFQYXFELEU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 334.45, ALogP 3.08, HBA 5, HBD 2, PSA 60.67, QED 0.34
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1
InChIKey: GAFBIUNXSWKZSH-UONOGXRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR mediated transcriptional activation using reporter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 445.45, ALogP 4.31, HBA 5, HBD 1, PSA 89.33, QED 0.71
Compound (SMILES): COc1ccc(N/C(S)=N/C[C@@H](C)Cn2ccnc2)cc1OC
InChIKey: CVLLKHGULYBVRR-GFCCVEGCSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.45, ALogP 2.93, HBA 5, HBD 2, PSA 60.67, QED 0.46
Compound (SMILES): COc1ccc(N/C(S)=N/C[C@H](C)Cn2ccnc2)cc1OC
InChIKey: CVLLKHGULYBVRR-LBPRGKRZSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.45, ALogP 2.93, HBA 5, HBD 2, PSA 60.67, QED 0.46
Compound (SMILES): COc1ccc(N/C(S)=N/CC2(Cn3ccnc3)CC2)cc1OC
InChIKey: VICREIQSHISPLS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 346.46, ALogP 3.08, HBA 5, HBD 2, PSA 60.67, QED 0.46
Compound (SMILES): CN(C)c1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: PUIJIUXPKVPGNU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 303.44, ALogP 2.74, HBA 4, HBD 2, PSA 45.45, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(S)=N/CCCn2ccnc2)cc1
InChIKey: AFIZBKGMQWUGEN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibitory activity against human glutaminyl cyclase
Measurement: Ki = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 305.36, ALogP 2.58, HBA 5, HBD 2, PSA 85.35, QED 0.21
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(OCc3cc(C(F)(F)F)ccc3C(F)(F)F)cc2)cc1
InChIKey: JISJZWXKAKZZER-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Displacement of [3H]-[1-beta,2beta]-testosterone from 5alpha reductase2 in human prostate homogenate
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 468.35, ALogP 6.23, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CCOC(=O)CCCC(Br)c1ccccc1
InChIKey: IVHZVULPZJUUJC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.18, ALogP 3.86, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: QTFXITWPRZRHMV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.43, ALogP 4.6, HBA 2, HBD 1, PSA 54.37, QED 0.51