lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)NCc1ccccc1
InChIKey: TYWXYNQDKVVPHM-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: LUOIVKZEIDFCGZ-FSEITFBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 705.86, ALogP 5.05, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1
InChIKey: FXKBVHZYGDBEDB-CPCREDONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 613.76, ALogP 3.26, HBA 6, HBD 5, PSA 153.86, QED 0.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)C(=O)Nc1ccccc1
InChIKey: CPUXPXGRKXPITB-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.72, ALogP 3.08, HBA 6, HBD 5, PSA 150.78, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ULBJIWJGABTABW-WOFUPGFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: MDXGSFQPRAXXFR-MHDHXZMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](N)c1nc2ccccc2[nH]1
InChIKey: YQQMQROTEMPVHU-VWYPKUQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): O=C(N/N=C/c1cccs1)c1ccc2c(c1)OCO2
InChIKey: YMOJHAPRGAZUPL-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.3, ALogP 2.24, HBA 5, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: DFSUQHIGGXWNAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.42, ALogP 4.98, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(C(F)(F)F)cnc3C2)CCC1c1cc(F)c(F)cc1F
InChIKey: UDBVPPQTFNUKHK-HOVBKMTKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.39, ALogP 3.8, HBA 4, HBD 1, PSA 47.08, QED 0.6
Compound (SMILES): N[C@H]1C[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CCC1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-SXWOTNNOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Br)c2)cc1
InChIKey: DYTMZTWHJZNJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.21, ALogP 4.08, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccccc2)cc1
InChIKey: VKBHMJRMZCSLNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.32, ALogP 3.32, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(NCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UTRCULYIVJDGNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 receptor
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Oc1ncnc2[nH]ncc12
InChIKey: OFCNXPDARWKPPY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 136.11, ALogP 0.06, HBA 4, HBD 2, PSA 74.69, QED 0.54
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIKey: GWSGFSPSQGXVFI-XFFZJAGNSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of PKAP1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 255.3, ALogP 2.16, HBA 4, HBD 1, PSA 68.34, QED 0.79
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C\c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): O=C1N=C(N[C@@H](CO)Cc2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: KKCUZFMLJMQYMJ-RXWSAZGZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Antiproliferative activity against human RKO cells
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 389.48, ALogP 3.4, HBA 5, HBD 2, PSA 74.58, QED 0.65
Compound (SMILES): O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIKey: FITGAYHGSUWBQP-VBNMPBEYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of PKAP1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 371.47, ALogP 4.35, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(CCCCCC(Cc1ccccc1)C(=O)NO)Nc1ccccc1
InChIKey: DPPQTBNAWODKHL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length human C-terminal His-tag HDAC8 expressed in baculovirus expression system preincubated for 15 mins followed by HDAC-Glo substrate addition measured after 30 to 45 mins by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.34
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccsc1
InChIKey: CEGTZPFCUQUJQF-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C57BI/6 mouse peritoneal exudate cells assessed as repression of mouse IL6
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 394.51, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NC1Cc2ccccc2CN([C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O
InChIKey: BXHDPGPLCWBTJR-OLTOIJSYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effect on human MC3R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1064.26
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: PVCJCCYBNKILDR-FUHNRYBUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effect on human MC3R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1004.21
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: FJQOIKVDJJOXNL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 430.55, ALogP 6.32, HBA 4, HBD 1, PSA 38.05, QED 0.41
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: SHVFCFMJFUMOGL-FUHNRYBUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effect on human MC3R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1038.65
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2Cc3ccccc3CC(NC1=O)C2=O
InChIKey: QUNJOVXJJGQTDV-JREFWSLKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effect on human MC3R expressed in HEK293 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1054.27
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZPANOUCVWZTSLE-VIONFHLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human MC3R expressed in HEK293 cells
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1032.22
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIKey: XQQWCGJGUHJSLR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ER-alpha in human MCF-7:WS8 cells transfected with an estrogen response element assessed as suppression of estrogen-induced response incubated for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.72, ALogP 7, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1cccc2ccccc12
InChIKey: FWLWRHKXDGEBTC-KZQOYIJHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 424.52, ALogP 6.25, HBA 3, HBD 1, PSA 38.05, QED 0.42
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2[C@H](O)c1coc2ccccc12
InChIKey: YJEUJRJKVSDUPL-RCXJIHSJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 414.48, ALogP 5.85, HBA 4, HBD 1, PSA 51.19, QED 0.46
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-QOBPCVTDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-DWXRJYCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: BVWYBVKUPUODDY-WXTAPIANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: RRWISUYOSRHAFZ-QYBDOPJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 447.55, ALogP 4.29, HBA 4, HBD 1, PSA 58.8, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1
InChIKey: LSKWSFUPQIOHOG-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.53, ALogP 3.9, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): C[C@H]1CN(c2cccc3cc(C#N)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21
InChIKey: WNCRJQLQHVFPBO-PPHZAIPVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.57, ALogP 4.02, HBA 5, HBD 1, PSA 82.59, QED 0.63
Compound (SMILES): N#Cc1ccc2c(N3CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)cccc2c1
InChIKey: IRSJJJFRMIQSOE-SANMLTNESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membranes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 82.59, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O
InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 367.2, ALogP 4.05, HBA 3, HBD 2, PSA 76.88, QED 0.72
Compound (SMILES): CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
InChIKey: CZCHIEJNWPNBDE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 518.09, ALogP 5.14, HBA 3, HBD 1, PSA 50.44, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: BXGCCZDRUAOMRC-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.64, ALogP 3.89, HBA 5, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-ZRZAMGCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3C#N)CC2)CC1
InChIKey: PAUUPYPPPJQSIG-YHBQERECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 482.65, ALogP 3.76, HBA 6, HBD 1, PSA 85.67, QED 0.65
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3F)CC2)CC1
InChIKey: MMNXGMKPQQFESW-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIKey: HEEKUWDLPPDKMK-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 502.64, ALogP 3.79, HBA 7, HBD 1, PSA 105.02, QED 0.43
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4ccc5ncccc5c4C3)c2c1
InChIKey: SUYYHJRBIBNGLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 313.8 nM (pChEMBL 6.5)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: IMBDRGLQGCAYLF-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3ncccc3c2C1
InChIKey: IAOGMLSADOILPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO membrane assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 301.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.53, ALogP 5.5, HBA 3, HBD 1, PSA 41.15, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: ZDNRYSVLOMAJEZ-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 525.64, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIKey: VZKPTHAFKKTYRC-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.63, ALogP 4.02, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: UHPXZGGJCMUMGZ-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 535.73, ALogP 3.29, HBA 7, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: STAISUAHBRKLLH-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 541.64, ALogP 4.78, HBA 6, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIKey: YJXYZPLPRPNAPZ-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc(CCCNC3COc4c(ccc5ncccc45)C3)c2c1
InChIKey: QAFKQHROGWDLNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.45, ALogP 4.38, HBA 3, HBD 2, PSA 49.94, QED 0.51
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)c1
InChIKey: AOESATFDEMWHLJ-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.69, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.54
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-ZRZAMGCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: CHYHMJYTWVQCFW-YHBQERECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 501.69, ALogP 4.2, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: SHLHJQDYUNFBDK-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.66, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.58
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-SZPZYZBQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to human cloned adrenergic alpha-1B receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: XRCQNHQVZIQOBE-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 522.11, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: MDOKTLACQIDXQG-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 566.56, ALogP 4.66, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: VXZHIQQSDIJVSS-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 555.66, ALogP 4.91, HBA 6, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: FFXLCCZAXLBJFW-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.66, ALogP 3.8, HBA 8, HBD 1, PSA 114.25, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](N3CCN(c4ccccc4OC(C)C)CC3)CC2)cc1Cl
InChIKey: PNMMHGYXIWNCEE-HZCBDIJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.11, ALogP 4.85, HBA 5, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: KAHFZGUOPFFVHW-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.53, ALogP 5.19, HBA 5, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3F)CC2)CC1
InChIKey: JOQJONDKZULBPP-MXVIHJGJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3F)CC2)CC1
InChIKey: DGLBBHYIYLVQGF-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3F)CC2)CC1
InChIKey: NSNRTJGFOUKUCV-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 510.08, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4OCC4CC4)CC3)CC2)cc1OC
InChIKey: HBVMKSZWZCERSH-ZRZAMGCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 529.7, ALogP 3.9, HBA 7, HBD 1, PSA 80.34, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1
InChIKey: HQURDNFFLCLLLC-ZRZAMGCNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 534.12, ALogP 4.55, HBA 6, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@H](N2CCN(c3ccccc3OCC3CC3)CC2)CC1)c1cc(Cl)ccc1F
InChIKey: BQRCXSWHZYCROY-SZPZYZBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 522.09, ALogP 4.68, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-PSWAGMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)Cc3ccccc3)CC2)CC1
InChIKey: OCDNDDLEORDHLQ-RQNOJGIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.67, ALogP 4.03, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cccnc3)CC2)CC1
InChIKey: XOZBPBSXMJMBOL-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 458.63, ALogP 3.28, HBA 6, HBD 1, PSA 74.77, QED 0.69
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): COc1ccncc1S(=O)(=O)N[C@H]1CC[C@H](N2CCN(c3ccccc3OC(C)C)CC2)CC1
InChIKey: KCWSSYYCEGZXTI-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.65, ALogP 3.29, HBA 7, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-KDURUIRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@H](NS(=O)(=O)c3cnc(Cl)c(Br)c3)CC2)CC1
InChIKey: LASDMXNHWPCZMK-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 571.97, ALogP 4.7, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: CBHCDHNUZWWAPP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1F
InChIKey: LHAHTHILLRCRBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from CB1 receptor expressed in HEK cells
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 471.58, ALogP 7.01, HBA 4, HBD 1, PSA 56.15, QED 0.25
Compound (SMILES): COCCOCc1c2c(c(C[C@@H](C)N)c3c1OCC3)OCC2
InChIKey: LSJOUYHVPXKFHU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Agonist activity at 5HT2B receptor in rat stomach fundus assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 307.39, ALogP 1.61, HBA 5, HBD 1, PSA 62.94, QED 0.78
Compound (SMILES): C[C@@H](N)Cc1c2c(c(COCC(=O)Oc3ccccc3)c3c1OCC3)OCC2
InChIKey: IYCCUZBPGUYMNP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Agonist activity at 5HT2B receptor in rat stomach fundus assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.44, ALogP 2.57, HBA 6, HBD 1, PSA 80.01, QED 0.58
Compound (SMILES): Cc1noc(Cc2c3c(c(C[C@@H](C)N)c4c2OCC4)OCC3)n1
InChIKey: WBYWETHMETVDKR-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Agonist activity at 5HT2B receptor in rat stomach fundus assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.37, ALogP 1.73, HBA 6, HBD 1, PSA 83.4, QED 0.92
Compound (SMILES): Cc1noc(Cc2c3ccoc3c(C[C@@H](C)N)c3ccoc23)n1
InChIKey: UNRRKECLBBYMNW-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Agonist activity at 5HT2B receptor in rat stomach fundus assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 311.34, ALogP 3.35, HBA 6, HBD 1, PSA 91.22, QED 0.62
Compound (SMILES): C[C@@H](N)[C@H](O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: KVNVBZLTIQWYEK-KBUNVGBDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Agonist activity at 5HT2B receptor in rat stomach fundus assessed as intracellular calcium mobilization relative to 5HT
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 314.18, ALogP 1.7, HBA 4, HBD 2, PSA 64.71, QED 0.87
Compound (SMILES): CCCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1N
InChIKey: IYTDSNSLAQHLJL-XIRDDKMYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 3.14, HBA 4, HBD 1, PSA 47.72, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cccc(C)c3)CN1CC2
InChIKey: RQVOZSFAHBOBFK-AABGKKOBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.48, ALogP 3.43, HBA 4, HBD 1, PSA 47.72, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: LZKBNKKHNKAGAE-ZQWBWPFKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human NPY1 receptor in SK-N-MC cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1787.11
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: IHSIPKIMFQABOW-OBLSRVSHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1890.26
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: FEIUEMPBBZHTPR-OBLSRVSHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1890.26
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2
InChIKey: WQGDQGAFSDMBLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.43, ALogP 4.9, HBA 3, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: OKFHWMLGUMHKFC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Binding affinity to human AKT3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.75, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIKey: ONINFKOEYCCERZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.36, ALogP 3.89, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2
InChIKey: YVYPYORTKAIUGJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 819.1 nM (pChEMBL 6.090000152587891)
Descriptors: MW 300.36, ALogP 3.89, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): N#Cc1c(NC(=O)Cc2ccccc2)sc2c1CCCC2
InChIKey: XAECXGNGYGUEJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of mitogen-activated protein kinase p38alpha
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.39, ALogP 3.68, HBA 3, HBD 1, PSA 52.89, QED 0.94
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(C(=O)CCN1CCCCC1)C2
InChIKey: PRZGSWGFNRYBIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.61, ALogP 4.79, HBA 5, HBD 1, PSA 76.44, QED 0.58
Compound (SMILES): CN(C)CC(=O)N1CCc2c(sc(NC(=O)c3cccc4ccccc34)c2C#N)C1
InChIKey: LSFGNMVMIPYOAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 3.47, HBA 5, HBD 1, PSA 76.44, QED 0.7
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: HEOQTGAUGMPJQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 4.77, HBA 5, HBD 1, PSA 90.27, QED 0.46
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)C1CC1
InChIKey: KTBZRPANEUUZDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.49, ALogP 4.71, HBA 4, HBD 1, PSA 73.2, QED 0.69
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)c1cc[nH]n1
InChIKey: OHRSFHHDQNOOGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 4.34, HBA 5, HBD 2, PSA 101.88, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCc3c2sc(NC(=O)c2cccc4ccccc24)c3C#N)cc1
InChIKey: KEHNOKLRUPVAGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.63, ALogP 5.38, HBA 6, HBD 1, PSA 90.27, QED 0.4
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2Cc1cccnc1
InChIKey: KVMVRGICOLXABJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.53, ALogP 5.37, HBA 5, HBD 1, PSA 69.02, QED 0.48
Compound (SMILES): N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2S(=O)(=O)c1ccccc1
InChIKey: WUNOOYDRKZKVLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant full length ERK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 5.17, HBA 5, HBD 1, PSA 90.27, QED 0.44