lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C
InChIKey: PVKJFLCUHFOOPB-PQRXSXRZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1055.24
Compound (SMILES): C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C
InChIKey: VDIONBOINPTGEI-PQRXSXRZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1124.13
Compound (SMILES): CC(Nc1ccccc1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: SSIKMEIRQDTWKF-IAIRZMIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 549.12, ALogP 3.82, HBA 6, HBD 4, PSA 116.72, QED 0.29
Compound (SMILES): CC(NCCNc1cccc2ccccc12)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: GMMJFEFBGFCUHQ-NXDCZNQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 627.23, ALogP 4.98, HBA 6, HBD 4, PSA 102.73, QED 0.16
Compound (SMILES): CC(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1)N1CCN(c2ccccc2)CC1
InChIKey: BDQUELKIFBWVCM-VALFACCDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 603.21, ALogP 3.95, HBA 6, HBD 2, PSA 85.15, QED 0.37
Compound (SMILES): CC(C)=CCc1cc(O)c2oc3c(O)cccc3c(=O)c2c1O
InChIKey: OGHBGKMQVJAWLZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 312.32, ALogP 3.57, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): [N-]=[N+]=NCC1=C(F)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SUJGZFFQZWEGKY-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against enzyme S-adenosyl-homocysteine hydrolase of human placenta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.26, ALogP 0.22, HBA 8, HBD 3, PSA 158.84, QED 0.42
Compound (SMILES): CN1C2CCC1C(C(=O)OCCOS(=O)(=O)c1ccccc1)C(c1ccc(Br)cc1)C2
InChIKey: BTIOZVJLBATDGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 508.43, ALogP 3.96, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1C)C2=O
InChIKey: WHQIWBZNJPZJEZ-LFIBNONCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.35, ALogP 4.22, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CCCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: DIQGTJOHVMQCLF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.67, ALogP 7.32, HBA 3, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(C)=O)CC2
InChIKey: KZMBWEHNBRZOCJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.44, ALogP 3.78, HBA 3, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC(C)=CCc1cc(O)c2c(=O)c3cccc(O)c3oc2c1O
InChIKey: BRVVGOBMRRGKCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.32, ALogP 3.57, HBA 5, HBD 3, PSA 90.9, QED 0.38
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nn1
InChIKey: OOEYRVHTCMPXGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): NCC1=C(F)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RCSYPJNAQMYNHG-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against enzyme S-adenosyl-homocysteine hydrolase of human placenta
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.26, ALogP -1.13, HBA 8, HBD 4, PSA 136.1, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1C)C2=O
InChIKey: OODKBBXINVPVST-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 3.99, HBA 2, HBD 0, PSA 26.3, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccc(O)cc1)C2=O
InChIKey: QXKFHJXUOCOYOF-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Displacement of 25-hydroxy-[26,27-methyl-3H]-vitamin D3 from CYP24 in 1,25(OH)2D3-treated human DU-145 cells using 25-(OH)D3 as substrate pretreated with 1,25(OH)2D3 for 24 hrs followed by compound addition measured after 30 mins by HPLC analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 282.34, ALogP 3.39, HBA 3, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1cccc(N(C)C)c1)C2=O
InChIKey: KHVSGLYJABKRDI-LFIBNONCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.39, ALogP 3.97, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCC/C(C)=C\C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O
InChIKey: SPQDIDVJAZFBRL-LAZNVXKESA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.53, ALogP 5.36, HBA 6, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CC(NCc1ccccc1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: RWXSDGHVYSBGSF-AALRHGRASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 563.15, ALogP 3.5, HBA 6, HBD 4, PSA 116.72, QED 0.27
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)nn1
InChIKey: HBBOKNZBZPKVOV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 2.89, HBA 6, HBD 1, PSA 74.25, QED 0.75
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2cccnn2)CC1
InChIKey: HRYARCJPLFCEKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 2.58, HBA 6, HBD 1, PSA 74.25, QED 0.76
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)C1
InChIKey: XJSPKGRVJLLZPU-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.39, ALogP 3.55, HBA 4, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(NC(=O)c3cccc(N(C)C)c3)c2)cc1OC
InChIKey: XXNHLICFCXDLKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 4.58, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Cc1c(O)c(Br)c2oc3ccccc3c(=O)c2c1O
InChIKey: NUWLQFSHRGFFRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 321.13, ALogP 3.43, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c2c(=O)c3cccc(O)c3oc12
InChIKey: PCKHKINJZFNYEO-UVTDQMKNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 380.44, ALogP 5.3, HBA 5, HBD 3, PSA 90.9, QED 0.41
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: ABZARQSFHNJRAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): CC(C)c1cnc(NC(=O)C(=O)c2ccccc2)s1
InChIKey: JIUGRFDQGIAMJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 274.35, ALogP 3.09, HBA 4, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): CC(C)c1cnc(NC(=O)Nc2ccccc2)s1
InChIKey: PKOGEJUUQGCYAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 261.35, ALogP 3.91, HBA 3, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)[C@H](C)C2)c1
InChIKey: XYRANXGHUVAMLF-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.39, ALogP 3.55, HBA 4, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2ncccc12
InChIKey: TWGKEDPPHSZRCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.41, ALogP 4.6, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: AJVBWPQQXWRZHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibitory concentration for biotinylated fibrinogen binding to immobilized alpha IIb beta-3 integrin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(C(=O)OCC(C)C)C(C)C)C(C)C
InChIKey: QGAYVCOIQXMILC-QTFSYHHGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 637.77, ALogP 1.18, HBA 10, HBD 3, PSA 180.52, QED 0.11
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nn1
InChIKey: VYMDLBDOCBPZBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.26, HBA 4, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nn1
InChIKey: YKTVXTTWHVHCSU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2cnccc12
InChIKey: XDNYSGYXQHZDEY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.41, ALogP 4.6, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): O=C(OCCF)C1C(c2ccc(Br)cc2)CC2CCC1N2CCCF
InChIKey: XXLBWUCJODELRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 416.31, ALogP 4.26, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CN1C2CCC1C(C(=O)NCCF)C(c1ccc(Br)cc1)C2
InChIKey: OGMONSYQNAKIFE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 369.28, ALogP 3.1, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2cccnn2)CC1
InChIKey: YGSHUJBSKSUTKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 2.85, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cccnn2)CC1
InChIKey: JKKHWYAGQCYXEK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.33, ALogP 2.73, HBA 5, HBD 1, PSA 70.59, QED 0.9
Compound (SMILES): CC(C)c1cnc(NC(=O)c2ccccc2)s1
InChIKey: ARVLZMBIEIZEKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 246.34, ALogP 3.52, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C(F)=C(CF)[C@@H](O)[C@H]1O
InChIKey: XNMDLRLZAAFDQA-HLTSFMKQSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against enzyme S-adenosyl-homocysteine hydrolase of human placenta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.24, ALogP -0.12, HBA 7, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)CCc2cc(O)ccc21
InChIKey: NIBJMTYORMTMOV-XSFVSMFZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.39, ALogP 5.27, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIKey: IXZZFNHTUJLXGK-XYOKQWHBSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.32, ALogP 5.95, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(C)c1cnc(NC(=O)Oc2ccccc2)s1
InChIKey: GUXNGWHIXHZIEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 262.33, ALogP 3.88, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)C2=O
InChIKey: NATHUNAFCLWXGA-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.33, ALogP 5.72, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C\NC(=O)OC)oc1=O
InChIKey: SPQDIDVJAZFBRL-YNYJKMOFSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.53, ALogP 5.36, HBA 6, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(C(C)CC/C=C/NC(=O)OC)oc1=O
InChIKey: SPQDIDVJAZFBRL-NIXSKCKISA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 431.53, ALogP 5.36, HBA 6, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIKey: BSSICMYUFHYRBH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 545.6, ALogP 7.68, HBA 3, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: VDXYEGLOBGVAHQ-RVDMUPIBSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.67, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1ccc2c(c1)-c1onc(C(=O)O)c1CC2
InChIKey: MXDUYHDWIDZURW-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.41, ALogP 3.72, HBA 7, HBD 2, PSA 119.09, QED 0.58
Compound (SMILES): COc1ccc(C(=O)N(C)c2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OC
InChIKey: IBQYRXYCFSSWTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.54, ALogP 4.61, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): CC(NCc1ccco1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: BEXZQSKPPAOPDU-ZTDHTWSHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.09, ALogP 3.51, HBA 6, HBD 3, PSA 103.84, QED 0.35
Compound (SMILES): O=C1/C(=C/c2ccccc2-c2ccccc2)CCc2cc(O)ccc21
InChIKey: WAIMQQFWHHYXCN-XMHGGMMESA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 5.27, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): Cc1c(O)cc2oc3ccccc3c(=O)c2c1O
InChIKey: WKNDFLNQVKOIBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 242.23, ALogP 2.67, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cc1c(O)c(Cl)c2oc3ccccc3c(=O)c2c1O
InChIKey: AWNIUBDOEINZQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.68, ALogP 3.32, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: ANAWRHDDQZBTFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.85, ALogP 3.23, HBA 6, HBD 1, PSA 74.25, QED 0.72
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCc1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: QCMLXBZFQAPCSI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35821
Assay: Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in COS 7 cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.38, ALogP 3.54, HBA 7, HBD 2, PSA 119.09, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)OCc1ccccc1
InChIKey: PZTZIDQEPUDXDK-VWSPVBBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibitory activity against Gamma-secretase in HeLa cells expressing APP-reporter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1201.56
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)nn1
InChIKey: UQINSQHSXRYECT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3cccnn3)CC2)cc1
InChIKey: VYYGCURJBJPOTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.44, ALogP 3.13, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2
InChIKey: YUGCNWWYDYKAGI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.5, ALogP 6.1, HBA 3, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(CCc1ccccc1)N(C=O)CC2
InChIKey: ZWBRXWDAHPYWEZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.41, ALogP 3.39, HBA 3, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC(NCCc1cccs1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: ZORSDZPFLRASPL-RZIURPKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 568.19, ALogP 4.02, HBA 6, HBD 3, PSA 90.7, QED 0.31
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3cccnn3)CC2)cc1
InChIKey: WBCBOOMUTXFWQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 5745 nM (pChEMBL 5.239999771118164)
Descriptors: MW 325.42, ALogP 2.95, HBA 4, HBD 1, PSA 61.36, QED 0.94
Compound (SMILES): CC(C)C(=O)Nc1ncc(C(C)C)s1
InChIKey: KZZOJMWYRUFPAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 212.32, ALogP 2.86, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(=O)c3cccc(OC)c3oc2c1
InChIKey: RZTTWIXYIUTQIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 286.28, ALogP 2.97, HBA 5, HBD 0, PSA 57.9, QED 0.69
Compound (SMILES): Cc1c(O)cc(O)c2c(=O)c3ccccc3oc12
InChIKey: LETPFDPOVPABGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 242.23, ALogP 2.67, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: BNTXFVQWVFDMGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.78, ALogP 3.5, HBA 4, HBD 1, PSA 61.36, QED 0.86
Compound (SMILES): O=C(Nc1ncc(C2CCC2)s1)Nc1cccc2[nH]nnc12
InChIKey: PGVAPFNXIBFQNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 314.37, ALogP 3.33, HBA 5, HBD 3, PSA 95.59, QED 0.69
Compound (SMILES): CN1C2CCC1C(C(=O)OCCOS(=O)(=O)c1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: DXDNFTZMINGRGD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 555.43, ALogP 3.81, HBA 6, HBD 0, PSA 72.91, QED 0.22
Compound (SMILES): CC(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1)N1CCN(C)CC1
InChIKey: VYQGKUHPQRKBNX-ZWAGFTRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 541.14, ALogP 2.37, HBA 6, HBD 2, PSA 85.15, QED 0.51
Compound (SMILES): COc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O
InChIKey: JAOZFCHZESUBKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 274.23, ALogP 2.07, HBA 6, HBD 3, PSA 100.13, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: GSJAPXOLSMMPBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.78, ALogP 3.38, HBA 5, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: LMRGRSBZWRBHCS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]CIT from dopamine transporter of rat striatal homogenate
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 324.22, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1Br)C2=O
InChIKey: ZHOQTMYSBFYMPC-GXDHUFHOSA-N
Target: Sterol 26-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02318
Assay: Inhibition of CYP27A1 expressed in CHO cells
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 343.22, ALogP 4.67, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)cc1)C2=O
InChIKey: XQNOKJZNMHDSFF-GXDHUFHOSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26A1 in human MCF7 cells assessed as all-trans retinoic acid metabolism
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): Cc1nc(O)c2c(Cl)cccc2n1
InChIKey: GKDIFKSYPXLUJS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 194.62, ALogP 2.3, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): COc1ccc(C2=CCN(CCCc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: POBSLTTZCFWOHP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 375.47, ALogP 4.07, HBA 5, HBD 1, PSA 58.48, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)s1)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: ZYXACBPEINZYAF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human thrombin activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.85, ALogP 2.13, HBA 5, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O
InChIKey: QBIHIGNYQFSBGW-NOTXRLOZSA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: In vitro inhibitory activity against RNA polymerase of Escherichia coli
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.5, ALogP 4.8, HBA 6, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1
InChIKey: DQSRCEFDWMQCCV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.39, ALogP 3.12, HBA 8, HBD 3, PSA 139.32, QED 0.46
Compound (SMILES): Oc1nc(CCCN2CC=C(c3ccccc3F)CC2)nc2ccccc12
InChIKey: YFGRWGSCTNRIBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.44, ALogP 4.2, HBA 4, HBD 1, PSA 49.25, QED 0.74
Compound (SMILES): CC1CN(CCOc2ccccc2Cc2ccccc2)CCO1
InChIKey: KNAMIYDBEIAANZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 311.42, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(N)cc3)oc2=O)cc1
InChIKey: SMSIQUPBSSSMRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 417.49, ALogP 4.63, HBA 5, HBD 1, PSA 90.37, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: DCESBVWXVDPRFT-LLVKDONJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human serine protease factor Xa
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 407.88, ALogP 2.52, HBA 5, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): NC1=NCCNCC1
InChIKey: IXHBPEZYQPMRPN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against Inducible nitric oxide synthase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 113.16, ALogP -0.66, HBA 3, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1-c1ncc[nH]1
InChIKey: ABZSBXQQMIKGRR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for inhibition of binding to MC4 receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.24, ALogP 4.77, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1CCc1c(Cl)cccc1-c1nc(C)c[nH]1
InChIKey: JIGYHXPKVDTNCG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for inhibition of binding to MC4 receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.72, ALogP 5.59, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NVQDXWHJCOYHFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity for human recombinant dopamine receptor D1
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 372.51, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): O=c1c(-c2ccccc2)c(SCc2cccnc2)oc2cc(O)ccc12
InChIKey: UMNZDARZMIOOHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 361.42, ALogP 4.85, HBA 5, HBD 1, PSA 63.33, QED 0.53
Compound (SMILES): CN1CC(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)Cc2ccccc21
InChIKey: JJAXPFWZGVIPSO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 504.68, ALogP 4.4, HBA 5, HBD 2, PSA 85.77, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12
InChIKey: BPDKECPLBRDXTH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.42, ALogP 4.56, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C)c(C)c23)cc1O
InChIKey: NSSREJILCYZENK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 268.32, ALogP 3.1, HBA 5, HBD 2, PSA 62.45, QED 0.75
Compound (SMILES): Oc1ccccc1Br
InChIKey: VADKRMSMGWJZCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.01, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): Oc1cccc(Br)c1
InChIKey: MNOJRWOWILAHAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.01, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.64
Compound (SMILES): CN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1O
InChIKey: ICHQQQQBJRFPDC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibitory concentration for human cell division cycle 25 degree C phosphatase; not active
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 286.33, ALogP 2.97, HBA 4, HBD 1, PSA 66.61, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C=O)CC2
InChIKey: ISVXVFYNYLBSKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 401.51, ALogP 4.98, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2
InChIKey: LQESNGDPCQOCKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human Glycogen synthase kinase-3 beta
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 508.58, ALogP 3.59, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): CC1CC(C)CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)C1
InChIKey: KJEZEPFDJTUCDN-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 529.56, ALogP 6.85, HBA 2, HBD 2, PSA 56.73, QED 0.32
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccc(OC)cc2)C1
InChIKey: GVCDQMYEZBECJU-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 337.51, ALogP 5.34, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): CCC(=O)N1CCc2cc(OC)c(OC)cc2C1CC(c1ccccc1)c1ccccc1
InChIKey: LHBDWAXTUIQZGX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.56, ALogP 5.76, HBA 3, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COc1cccc2c1CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: WUHQKQYQYZTHRU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C1c2cc(OCCC3CCN(Cc4ccc(C5=NCCN5)cc4)CC3)ccc2CCCN1Cc1ccccc1
InChIKey: VQHZDSVMOMDHQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.72, ALogP 5.31, HBA 5, HBD 1, PSA 57.17, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: AVUUCASFFDRBJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.5, ALogP 5.05, HBA 5, HBD 0, PSA 73.58, QED 0.44
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2N)c1
InChIKey: YTVRHCPRVOWGNG-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.38, ALogP 3.21, HBA 8, HBD 3, PSA 145.11, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIKey: PRVSXJURXMWXPL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibitory concentration against Melatonin receptor type 1A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.51, ALogP 5.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1
InChIKey: XJZDQMGPHSDCSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 4.95, HBA 6, HBD 0, PSA 107.49, QED 0.32
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1
InChIKey: KLYBPNHUSHFSOF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 518.72, ALogP 4.92, HBA 5, HBD 0, PSA 22.19, QED 0.35
Compound (SMILES): CC(NCCN1CCCCC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)CC1
InChIKey: LSTWRRQPSAORMM-ITCMONMYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 569.19, ALogP 3.2, HBA 6, HBD 3, PSA 93.94, QED 0.36
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(O)ccc12
InChIKey: YGXSOGQPINBRFJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental aromatase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 361.42, ALogP 4.85, HBA 5, HBD 1, PSA 63.33, QED 0.53
Compound (SMILES): Cc1cc2c(Nc3ccc(C)c(O)c3)ncnn2c1
InChIKey: BNJHLXRPLVJJDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): Oc1ccc(C2=CCN(CCCc3nc(O)c4ccccc4n3)CC2)cc1
InChIKey: VVYGOCQBAQDXOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.45, ALogP 3.76, HBA 5, HBD 2, PSA 69.48, QED 0.72
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1
InChIKey: JDIORNFCMMYMLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Concentration required to inhibit monoamine oxidase activity by 50%
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 274.23, ALogP 2.07, HBA 6, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3nc4ccc(F)cc4s3)CC2)nn1
InChIKey: DLLYTLZCTKDSBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 2.59, HBA 7, HBD 1, PSA 83.48, QED 0.74
Compound (SMILES): Cc1ccc(Nc2ncnn3c(C)ccc23)cc1O
InChIKey: QFAYCQKPUDKQJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CC1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CC(C)O1
InChIKey: NVHFQTIKKSZUSE-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-MSH binding to human Melanocortin 5 receptor expressed in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 531.53, ALogP 5.98, HBA 3, HBD 2, PSA 65.96, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: MYRDIKPCKNULKX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibitory concentration against Melatonin receptor type 1B
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54