lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(N)=O)CC3)c2c1
InChIKey: FQMVBOXQWIUSJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): CNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YOMQVZJICIFAEN-XAUNWSGPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 457.88, ALogP 0.99, HBA 11, HBD 4, PSA 143.37, QED 0.34
Compound (SMILES): CN(c1ccccc1)c1nccc(-c2cnn3ncccc23)n1
InChIKey: XYEFJKRTJUALOK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.34, ALogP 2.95, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: FIQBKQNBKDSJOA-PSNVSEBLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 676.48, ALogP 3.06, HBA 12, HBD 4, PSA 156.26, QED 0.19
Compound (SMILES): CCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: WNKSRDBBYKDORB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.36, ALogP 4.35, HBA 7, HBD 1, PSA 77.23, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1
InChIKey: WNFZGOUONAMKNP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 416.55, ALogP 4.19, HBA 6, HBD 1, PSA 71.84, QED 0.48
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1C
InChIKey: SWRXASXLGINNHP-GMAHTHKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 3.57, HBA 4, HBD 3, PSA 95.24, QED 0.57
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCCN)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: SHMZYLNMPWDEBQ-VGSWGCGISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 514.67, ALogP 3.62, HBA 7, HBD 5, PSA 129.47, QED 0.2
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH assessed as hydrolysis of anandamido-amino-methyl-cumarin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: WBNBKUXDNWEDOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.4, ALogP 4.74, HBA 6, HBD 1, PSA 68, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIKey: CIIOPSPBOKEYJU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1
InChIKey: GBYZMXCPDFNNOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: YPDVNNOPAKMWBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.34, ALogP 4.26, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: VXYWRBIWAVBFCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 392.5, ALogP 3.12, HBA 4, HBD 3, PSA 85.59, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3cnn4nc(-c5ccccc5)ccc34)n2)c1
InChIKey: WZYFWJBVNQRGCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIKey: LKJHBVBZNPEUNP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.42, ALogP 4.88, HBA 7, HBD 1, PSA 77.23, QED 0.43
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: FSYLSIDSZSXSDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human Potassium channel HERG
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 505.58, ALogP 4.18, HBA 7, HBD 2, PSA 128.34, QED 0.4
Compound (SMILES): CCCCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: AHBGXQDJONQGOL-QLZNFUPDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.71, ALogP 8.09, HBA 2, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: QFALEVXDVYDQBL-DVECYGJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 591.78, ALogP 4.79, HBA 8, HBD 4, PSA 137.59, QED 0.15
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: OWMAPOPMZOIPKZ-LXFBAYGMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 647.88, ALogP 6.35, HBA 8, HBD 4, PSA 137.59, QED 0.07
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHWIKAADEJCYCU-ZHRRBRCNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.61, ALogP 4.28, HBA 5, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): N#CCc1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: VUPVRGDQYDNFGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 266.26, ALogP 2.97, HBA 5, HBD 2, PSA 90.28, QED 0.74
Compound (SMILES): O/N=C/c1cc(O)ccc1-c1noc2cc(O)ccc12
InChIKey: MFJANRSPIWJFGN-VIZOYTHASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 270.24, ALogP 2.71, HBA 6, HBD 3, PSA 99.08, QED 0.38
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: XRNHEFWKALUYJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.42, ALogP 6.2, HBA 6, HBD 1, PSA 68, QED 0.31
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIKey: OHAQDYMEPKKRBF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.38, ALogP 5.01, HBA 6, HBD 1, PSA 68, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: OIPORLPSIAFDJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.45, ALogP 5.39, HBA 8, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(=O)ccc5c4)CC3)c2c1
InChIKey: JYRQRDDPHJEJCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 426.52, ALogP 4.29, HBA 5, HBD 1, PSA 76.27, QED 0.37
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)cc1F
InChIKey: WXHHGKIGHYBHPQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.84, ALogP 5.53, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRSCDRTXWYUNBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: RVBOIHXTZQGXRV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): Oc1ccc(-c2noc3ccc(O)cc23)c(O)c1
InChIKey: WMGGLHGABYLPQX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 4068 nM (pChEMBL 5.389999866485596)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(=O)O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: DXIKBSYTPKPXJG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human mast cell tryptase beta
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.56, ALogP 4.78, HBA 7, HBD 2, PSA 122.55, QED 0.39
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: PHZQHCMEUDDSTI-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.56, ALogP 4.29, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): Cc1cc(C)c(S(N)(=O)=O)c(C)c1-c1noc(C)c1-c1ccccc1
InChIKey: RIQHWGLHJKTWMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.45, ALogP 3.89, HBA 4, HBD 1, PSA 86.19, QED 0.77
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JLBGFOFUSBJVEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.77, ALogP 3.21, HBA 5, HBD 1, PSA 99.33, QED 0.79
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: YFBRXKLPGVWRRC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human Potassium channel HERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.55, ALogP 5.08, HBA 6, HBD 1, PSA 85.25, QED 0.45
Compound (SMILES): CNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FSXCOMFDJBNLDD-XZHXJBAPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.44, ALogP 0.47, HBA 13, HBD 4, PSA 169.4, QED 0.29
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: QMRLWEAPWJVLLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.47, ALogP 5.7, HBA 8, HBD 1, PSA 86.46, QED 0.34
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(NC)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QLELJUGAIBTYHI-VGWNDNRCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 432.44, ALogP -1.19, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): Clc1cc(Cl)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: KIJWMPSSOUHQTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: NMONVBAPWMEOIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 358.49, ALogP 4.18, HBA 3, HBD 1, PSA 46.06, QED 0.67
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: HVDRFZFBSWKCCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.55, ALogP 4.51, HBA 4, HBD 1, PSA 55.29, QED 0.6
Compound (SMILES): CCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FQJZIIJRMRFRLT-BEBASYGKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.51, ALogP 1.12, HBA 12, HBD 4, PSA 152.6, QED 0.29
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)c1
InChIKey: PFAAZWLEKZPBLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): c1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1
InChIKey: UTOOHPODUPHFBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.41, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.5
Compound (SMILES): CC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: WWQXGQLOFZYFCK-FVBUKCAZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.44, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: IZUMHFDUSAWWQU-UUSGWYPSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.52, ALogP 5.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Oc1ccc(-c2noc3ccc(O)cc23)cc1
InChIKey: SSWFRICEKZJJHY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: IPAVFMUBTIUYBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.69, ALogP 4.56, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): COc1cc(OC)c(-c2noc(C)c2-c2ccccc2)c(OC)c1
InChIKey: GJFOCNRTTJWVLG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.36, ALogP 4.34, HBA 5, HBD 0, PSA 53.72, QED 0.7
Compound (SMILES): Cc1cc(-c2noc3cc(O)ccc23)ccc1O
InChIKey: OQEKDDUAVUDQDZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 241.25, ALogP 3.21, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12
InChIKey: VSXXJLQNCKYOBZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.57, ALogP 4.72, HBA 6, HBD 0, PSA 49.56, QED 0.58
Compound (SMILES): CCCCCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC)cc4)CC3)c2c1
InChIKey: WQLVHDHVUFPOBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 449.64, ALogP 5.89, HBA 4, HBD 1, PSA 40.73, QED 0.35
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: WKITVSVNTNNVLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 316.37, ALogP 3.55, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(F)cccc1Cl
InChIKey: BBACZASSMOBONU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 429.79, ALogP 4.45, HBA 5, HBD 1, PSA 77.46, QED 0.49
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: UMXKZXWFCNSZOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 3.35, HBA 4, HBD 2, PSA 74.59, QED 0.58
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: PHMQSKGFSDGFMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.47, ALogP 4.38, HBA 9, HBD 1, PSA 95.69, QED 0.42
Compound (SMILES): Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: SALHUFFLOPHDJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.89, ALogP 5.02, HBA 8, HBD 1, PSA 86.46, QED 0.41
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCNC1=O
InChIKey: HBBHNZHTEFSNGF-HUUCEWRRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 355.48, ALogP 1.84, HBA 4, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: NKJYIBRDRYQXFN-MOPGFXCFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.56, ALogP 1.49, HBA 5, HBD 4, PSA 127.84, QED 0.2
Compound (SMILES): CCOc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: HPWOVHXZFXEIOB-VGSWGCGISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.66, ALogP 4.68, HBA 6, HBD 4, PSA 103.45, QED 0.24
Compound (SMILES): N#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: MXKGLSUKUMBHHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.5, ALogP 5.07, HBA 4, HBD 1, PSA 59.2, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: XWSOEEKZADLHFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.96, ALogP 4.85, HBA 4, HBD 1, PSA 55.29, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1
InChIKey: MSSOSZCLQHFAJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 469.63, ALogP 5.9, HBA 4, HBD 1, PSA 40.73, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cc(C)c(OC)c(C)c4)CC3)c2c1
InChIKey: WRIJSTMOEVEIIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 421.59, ALogP 4.95, HBA 4, HBD 1, PSA 40.73, QED 0.52
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: VCIUEFSUNSUNPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.44, ALogP 4.51, HBA 8, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: KFMDNTIUGNJKPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.86, ALogP 5.25, HBA 6, HBD 1, PSA 68, QED 0.45
Compound (SMILES): Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: HAZSMOOIQWLRTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.96, ALogP 4.74, HBA 4, HBD 1, PSA 40.73, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1
InChIKey: JXHSVQARNSBQLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 55.29, QED 0.62
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1
InChIKey: NBTXJDAHLMMIGY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCNC1=O
InChIKey: OGUGPIPQYDYEFE-IAGOWNOFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 383.53, ALogP 2.62, HBA 4, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(N(C)C)nc3)c(C)nn12
InChIKey: QJEURMFEYXHROW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.51, ALogP 4.1, HBA 6, HBD 0, PSA 49.56, QED 0.63
Compound (SMILES): O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: PNPNALAFJBTBHH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 896.73 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.54, ALogP 5.88, HBA 5, HBD 2, PSA 79.79, QED 0.53
Compound (SMILES): Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: MKNJLSBSRYKNIQ-SFTDATJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.51, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): Cc1cc(-c2noc3cc(O)ccc23)c(O)cc1O
InChIKey: CNFCFTUMPNRLBC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 257.25, ALogP 2.92, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): CCCc1cc(-c2noc3cc(O)ccc23)c(CC)cc1O
InChIKey: XSWVYGHDSDATRA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.35, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]c(C(N)=O)cc5c4)CC3)c2c1
InChIKey: FWBKATFCLSEGMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.55, ALogP 3.76, HBA 4, HBD 3, PSA 104.94, QED 0.38
Compound (SMILES): c1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIKey: DTDAFQBYHBDFSS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.52, ALogP 4.08, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: GGTNSGOMXSGNLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.52, ALogP 4.3, HBA 4, HBD 2, PSA 78.5, QED 0.43
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1
InChIKey: JLEUOCWABWBHQW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.47, ALogP 5.7, HBA 8, HBD 1, PSA 86.46, QED 0.34
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: IGMVMVBDVWUCTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: CIPDKOWUWNPALY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 55.29, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5nsnc5c4)CC3)c2c1
InChIKey: KCOLXAMZGORQBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 416.55, ALogP 4.19, HBA 6, HBD 1, PSA 71.84, QED 0.48
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: WATLMDUSELNTHD-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 529.64, ALogP 3.75, HBA 7, HBD 5, PSA 140.75, QED 0.19
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: ATOBZBFTPJRCNY-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 549.7, ALogP 3.62, HBA 8, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(Br)c(-c2ccccc2)[nH]1
InChIKey: ZOOZSJDDSQWMQP-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Mu opioid receptor of rat brain
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 517.43, ALogP 4.74, HBA 4, HBD 3, PSA 95.24, QED 0.36
Compound (SMILES): CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MOPGFXCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Concentration inhibiting Dopamine transporter
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(N)=O)cc4)CC3)c2c1
InChIKey: VCIWMQRQRVRAAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4C(N)=O)CC3)c2c1
InChIKey: PBHMSZAQUTYCEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
InChIKey: NKTGKAVJSAUPCX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.38, ALogP 3.01, HBA 8, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: BWBYKJFTJZIURF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.44, ALogP 5.62, HBA 7, HBD 1, PSA 77.23, QED 0.37
Compound (SMILES): Oc1ccc2c(-c3ccccc3O)noc2c1
InChIKey: PKKSNVBSDIEUEZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: MXTWADCRLRQMDW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 > 1490 nM (pChEMBL 5.827000141143799)
Descriptors: MW 249.31, ALogP 4.57, HBA 2, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): Cc1cc(C)c(-c2noc(C)c2-c2ccccc2)c(C)c1
InChIKey: XEMGPWMXEPSKFU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.37, ALogP 5.24, HBA 2, HBD 0, PSA 26.03, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1
InChIKey: SWZLGDBFWBZXTL-ZCYQVOJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO-hg cells by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2445 nM (pChEMBL 5.610000133514404)
Descriptors: MW 438.53, ALogP 3.98, HBA 4, HBD 3, PSA 95.24, QED 0.44
Compound (SMILES): CCCc1cc(-c2noc3cc(O)ccc23)ccc1O
InChIKey: XIRTUTHGSVIEQW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.3, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): Cc1c(O)ccc(-c2noc3cc(O)ccc23)c1O
InChIKey: IEFPNCUAKUNJRP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 257.25, ALogP 2.92, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: DWPUALIYKUCWGW-ZBLYBZFDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 561.73, ALogP 5.86, HBA 6, HBD 4, PSA 103.45, QED 0.15
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIKey: QTDOPNDTFBPKHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.53, ALogP 3.42, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccc(Cl)cc4)nn4ncccc34)n2)c1
InChIKey: KZJFAFWABJRTTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.85, ALogP 6.27, HBA 6, HBD 1, PSA 68, QED 0.34
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)cc1
InChIKey: DPKXDXRRZZTHNM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
InChIKey: DNHWNIOCMHECBY-SJORKVTESA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.52, ALogP 1.31, HBA 5, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): Oc1ccc2c(-c3ccc(O)c(Br)c3)noc2c1
InChIKey: BFFGFKCKGWHHPO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 306.12, ALogP 3.67, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): Oc1ccc2c(-c3ccc(O)c(F)c3)noc2c1
InChIKey: VUKZORIGDKQPQQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 245.21, ALogP 3.05, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2noc(C)c2-c2ccccc2)c(OC)c1Cl
InChIKey: YXMSVAXKJVEKJJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.81, ALogP 5, HBA 5, HBD 0, PSA 53.72, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)c1ccc([N+](=O)[O-])o1
InChIKey: BUQOMEXWMPHRPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.18, ALogP 1.84, HBA 5, HBD 1, PSA 98.27, QED 0.64
Compound (SMILES): Oc1ccc2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GOGMBKCQZDIOLM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.21, ALogP 3.05, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)cnn2n1
InChIKey: ILJWGWQUBUXSLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 376.38, ALogP 2.71, HBA 9, HBD 1, PSA 95.69, QED 0.58
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: UPZQSWMQDHIVQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.4, ALogP 5.75, HBA 6, HBD 1, PSA 68, QED 0.35
Compound (SMILES): O=c1ccc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: CMCPGNNULUGJBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 419.5, ALogP 4.56, HBA 4, HBD 1, PSA 52.48, QED 0.37
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1
InChIKey: JJWMXOUQWRDJLK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal Hex-tagged DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: GBNWWXHUOVAUHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.34, ALogP 2.94, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O
InChIKey: NUMGTAZEZUDGNC-YADHBBJMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.66, ALogP 3.27, HBA 5, HBD 4, PSA 124.76, QED 0.2
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(N(C)C)nc3C)c(C)nn12
InChIKey: QMWZFTINOXTWCZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CCCCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: MEBUPUARJUIPAP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.33, ALogP 4.25, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4cccc(C(F)(F)F)c4)nn4ncccc34)n2)cc1F
InChIKey: QZNMZJGBBMCTDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.39, ALogP 5.89, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIKey: CFJDGPMBIZYASB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 548.88, ALogP 7.6, HBA 6, HBD 1, PSA 68, QED 0.23
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: LVHOFIUXRMSCFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.21, ALogP 4.71, HBA 6, HBD 1, PSA 68, QED 0.51
Compound (SMILES): Fc1cc(F)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: FZHZYQRQDGJIBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1OC
InChIKey: NRNXACCQRCIESQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.54, ALogP 4.2, HBA 5, HBD 1, PSA 64.52, QED 0.56
Compound (SMILES): N#C/C=C(/c1ccc2nc(N)c(C(=O)c3c(F)cccc3F)n2c1)c1c(F)cccc1F
InChIKey: CRXBYOWJISXKAI-LCYFTJDESA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 436.37, ALogP 4.66, HBA 5, HBD 1, PSA 84.18, QED 0.29
Compound (SMILES): CCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: ZNDZYFSDFYUJHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.39, ALogP 4.74, HBA 7, HBD 1, PSA 77.23, QED 0.49