lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: NRHWFMIZVWHIKX-UHFFFAOYSA-N
Target: Replicative DNA helicase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HUN3
Assay: Inhibition of Pseudomonas aeruginosa DnaB helicase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.92, ALogP 3.66, HBA 10, HBD 3, PSA 130.37, QED 0.31
Compound (SMILES): Nc1c(C(=O)c2cccc(-c3ccncc3)c2)cnn1-c1ccc(F)cc1F
InChIKey: NZWFFENQMLVUIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.37, ALogP 4.03, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1
InChIKey: UJBGCVAQDSYQPK-LPYMAVHISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: UUCNGRBVWRGMEH-NYOCXEDJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 592.01, ALogP 1.96, HBA 10, HBD 6, PSA 183.75, QED 0.18
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c2ccc(F)cc2)cc1.O=C(O)C(=O)O
InChIKey: KGRXCESVCIYMSX-OVWBULDYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 461.6, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CC1CC1)CC2
InChIKey: FLAOYAJIJMUDDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.44, ALogP 3.25, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(N1CCOCC1)CC2
InChIKey: XMYNASWBBIOCIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.46, ALogP 2.09, HBA 6, HBD 0, PSA 64.01, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)NC(=O)C2=O
InChIKey: VXBMCARIOUOJCM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 324.29, ALogP 1.4, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): O=C1NC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C1=O
InChIKey: ZHQIUJWZZUBOAJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: BKDUJUHYNZMWOZ-JVLILADNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 979.08, ALogP -3.61, HBA 14, HBD 13, PSA 433.79, QED 0.04
Compound (SMILES): CC(C)CC(C/C=C1\CC(/C=C\C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C
InChIKey: AKVCUOZKJVRCQK-JFALNIMYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]PDBu from recombinant PKC alpha in presence of phosphatidylserine
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 394.55, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JEKKEWLNXYNJMU-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.89, ALogP 0.89, HBA 10, HBD 5, PSA 172.75, QED 0.31
Compound (SMILES): O=P(O)(O)OCC[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: UYDQUDLNEPVDDF-BZCSJUTBSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonistic potency at rat IP3 type 1 receptor expressed in chicken DT40 cells
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 448.15, ALogP -2.44, HBA 9, HBD 8, PSA 249.97, QED 0.17
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CCNC(=O)OC(C)(C)C)CC2
InChIKey: GLRKCCNENNXROZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.54, ALogP 3.37, HBA 6, HBD 1, PSA 89.87, QED 0.74
Compound (SMILES): O=C1NC(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIKey: WOSQNCVIAMJLHU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1=O
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 339.26, ALogP 1.3, HBA 6, HBD 2, PSA 135.48, QED 0.37
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cccc(Cl)c4)nc(I)nc32)[C@H](O)[C@@H]1O
InChIKey: KKLZJEYRXAYTNI-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 587.76, ALogP 1.48, HBA 9, HBD 5, PSA 163.52, QED 0.22
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CCC(F)CC1.O=C(O)C(F)(F)F
InChIKey: ITRPCOIXGITOPC-NRGKXMCZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.44, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1
InChIKey: SXPLBRDHWQVKKC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing activity of HIV1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.8, ALogP 3.32, HBA 3, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc3nc(C(=O)O)cc(O)c3c2Br)ccc1O
InChIKey: DXDHCVCAJKZAHT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of human TR-alpha-1 by radioligand binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.14, ALogP 5.78, HBA 5, HBD 3, PSA 99.88, QED 0.42
Compound (SMILES): Nc1c(/C(=N/O)c2ccccc2)cnn1-c1ccccc1
InChIKey: PQIDHMWDANJKLM-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 278.32, ALogP 2.68, HBA 5, HBD 2, PSA 76.43, QED 0.44
Compound (SMILES): Cc1ccccc1-n1ncc(C(=O)c2ccccc2)c1N
InChIKey: WYGCUSHOHRVKKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.33, ALogP 2.99, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: BXNMTOQRYBFHNZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 314.39, ALogP 2.47, HBA 6, HBD 2, PSA 86.19, QED 0.76
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: KKWUIEVKFPBUKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 > 56000 nM (pChEMBL 4.251999855041504)
Descriptors: MW 308.3, ALogP 2.59, HBA 6, HBD 1, PSA 104.05, QED 0.45
Compound (SMILES): Nc1c(C(=O)c2cccc(C#CCO)c2)cnn1-c1ccc(F)cc1
InChIKey: ABLHKLIEDOTYMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 335.34, ALogP 2.17, HBA 5, HBD 2, PSA 81.14, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1
InChIKey: UDVYMPJUORTTMR-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.5, ALogP 1.95, HBA 9, HBD 3, PSA 127.3, QED 0.59
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3c(OC)cccc3OC)cc21
InChIKey: AZIYOISZTYFYLL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.54, ALogP 5.88, HBA 4, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(ccn4C)c2)CCC3)n1
InChIKey: UHSVQDWWSUMJRF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 328.42, ALogP 4.36, HBA 4, HBD 0, PSA 35.64, QED 0.55
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: IGKYKALCCDIEDH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.51, ALogP 6.01, HBA 3, HBD 1, PSA 21.26, QED 0.5
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cccc(O)c3Cl)cc21
InChIKey: AZXWUJXCVIDGJV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.93, ALogP 6.22, HBA 3, HBD 2, PSA 32.26, QED 0.48
Compound (SMILES): O=C1NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2C1=O
InChIKey: CKKFQWOWQVJSIP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 328.71, ALogP 2.04, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): Cn1ccc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: YOGPWCKLUSWYNP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 314.39, ALogP 4.05, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): CN1CCc2ccccc2Cc2cc(O)c(Cl)cc2CC1
InChIKey: NVVFACNDFFNYNI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 301.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cn1cnc2cc(-c3c(-c4ccccn4)nn4c3CCC4)ccc21
InChIKey: RNFBTGRBXWLYBS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIKey: VRGIPALWMYWNEK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human PR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.59, ALogP 7.06, HBA 3, HBD 1, PSA 21.26, QED 0.4
Compound (SMILES): O=C1NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C1=O
InChIKey: WHJYGQWOLDOZBU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.71, ALogP 2.04, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): O=C1NC(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2C1=O
InChIKey: NHQDWGLEBVLKOF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.71, ALogP 2.04, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc2c1C(=O)C(=O)NC2=O
InChIKey: UUOFVKZXCNHWQA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 232.19, ALogP 0.1, HBA 4, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): C/C(=C\c1ccc2[nH]c(-c3cccc(-c4ccc(C(C)(C)C)cc4)n3)nc2c1)C(=O)O
InChIKey: SMUOGMDDHGOPAN-JQIJEIRASA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.51, ALogP 6.08, HBA 3, HBD 2, PSA 78.87, QED 0.4
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)n1
InChIKey: FEZFMQOPZJEIEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 457.58, ALogP 5.15, HBA 7, HBD 0, PSA 66.99, QED 0.36
Compound (SMILES): c1ccc(-c2nn3c(c2-c2ccc4c(c2)ncn4CCCOC2CCCCO2)CCC3)nc1
InChIKey: VTPAYYPWGCIXCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.55, ALogP 4.84, HBA 7, HBD 0, PSA 66.99, QED 0.38
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(F)ccc4n3)[C@H]12
InChIKey: QYEYHGRUIGFJHZ-AZWBFLDOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.48, ALogP 5.39, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): Cc1ccc2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc2c1
InChIKey: UZKRCZCWUXAMQH-YFMQKQOESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.51, ALogP 5.56, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): O=C1NC(=O)c2cccc(NC(=O)C3CC3)c2C1=O
InChIKey: CATDAGDOSJDTJL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 258.23, ALogP 0.49, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(CC(C(=O)O)C(=O)O)ccc4[nH]3)n2)cc1
InChIKey: IZLPISHIQSVOSP-UHFFFAOYSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 4.92, HBA 4, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1ccccc12
InChIKey: LAVHXGNOROFSCU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.23, ALogP 2.96, HBA 3, HBD 1, PSA 50.44, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)o2)cc1
InChIKey: RULUEWXZJXTVGY-BKUYFWCQSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.6, ALogP 6.28, HBA 5, HBD 2, PSA 70.92, QED 0.28
Compound (SMILES): C[C@@H](c1ccc(-c2cn(C)c(=O)cc2CO)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: WBOJZWJAAZJUPQ-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 1.55, HBA 5, HBD 2, PSA 88.56, QED 0.81
Compound (SMILES): CN(C(=O)c1ccccc1-c1ccccc1)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MOSUQXLFKFQKGI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.44, ALogP 7.4, HBA 1, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccc(O)c3)cc1n2C1CC1
InChIKey: RFAPGAPICNQXOM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.39, ALogP 3.75, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(O)cc3)cc1n2C1CC1
InChIKey: DBHRNNUAKNLSTN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.39, ALogP 3.75, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@H](C(N)=O)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: JQFZLKBNGBDGFU-ADYJZEDGSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 951.03, ALogP -4.39, HBA 14, HBD 13, PSA 433.79, QED 0.04
Compound (SMILES): CS(=O)(=O)c1nc(O)c(O)c(C(=O)O)n1
InChIKey: LUAOZIKZJURSGY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 234.19, ALogP -1.01, HBA 7, HBD 3, PSA 137.68, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(O)c(O)c(C(=O)O)n2)s1
InChIKey: LJBKJNMEFVWVFM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 252.25, ALogP 1.62, HBA 6, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCCc4ccc(OC)c(OC)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RKHFTDCSAUSEQQ-RQXXJAGISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 515.53, ALogP -0.04, HBA 11, HBD 5, PSA 181.98, QED 0.26
Compound (SMILES): COc1ccccc1Nc1cc(-c2ccnc(Nc3ccccc3OC)c2)ccn1
InChIKey: BEJCWWBEHHBUTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.47, ALogP 5.65, HBA 6, HBD 2, PSA 68.3, QED 0.42
Compound (SMILES): FC(F)(F)c1cc(CNCc2ccccc2-c2ccccc2)cc(C(F)(F)F)c1
InChIKey: YVSHNDBXGBWORD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 409.37, ALogP 6.68, HBA 1, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): Cc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: FQFOFBNCKZEOCQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 252.25, ALogP 1.62, HBA 6, HBD 3, PSA 103.54, QED 0.75
Compound (SMILES): O=C(O)c1nc(-c2ccc([N+](=O)[O-])s2)nc(O)c1O
InChIKey: FRTHYUWYHIDXDG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.22, ALogP 1.22, HBA 8, HBD 3, PSA 146.68, QED 0.56
Compound (SMILES): O=C(O)c1nc(-c2cc([N+](=O)[O-])cs2)nc(O)c1O
InChIKey: OCGMXSCZNBNLMS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 283.22, ALogP 1.22, HBA 8, HBD 3, PSA 146.68, QED 0.56
Compound (SMILES): C[C@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-GNAFDRTKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(COCc2ccccc2-c2ccccc2)cc(C(F)(F)F)c1
InChIKey: PURLCZJVZYRQTQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 410.36, ALogP 7.11, HBA 1, HBD 0, PSA 9.23, QED 0.41
Compound (SMILES): COCCC(=O)Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1
InChIKey: IKVLVCWXKRSDND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.41, ALogP 3.86, HBA 5, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): C[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HGUDCSBIBQSBGQ-BQAIUKQQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.61, ALogP 7.05, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): Cc1cnc(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)cn1
InChIKey: QCQCMNUQTMIKHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 382.43, ALogP 4.24, HBA 6, HBD 2, PSA 92.69, QED 0.54
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: OBJQXZRQUYWVJO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 568.01, ALogP 4.32, HBA 10, HBD 2, PSA 123.62, QED 0.27
Compound (SMILES): CC(C)(CCCN1CCCC(c2cnco2)C1)S(=O)(=O)c1ccccc1
InChIKey: VZHJJBFDOPZNIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from the cloned human 5-HT7 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.52, ALogP 3.89, HBA 5, HBD 0, PSA 63.41, QED 0.73
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)O)c(O)c2c1
InChIKey: BFJBLHQIHXGRDD-VQCVYIJISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of MgCl2 by plate-based electrochemiluminescent assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 373.27, ALogP 1.05, HBA 8, HBD 5, PSA 182.32, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
InChIKey: VVKBKPBAKDXLOT-UEJOTSENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1212.37
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: LBZCFIOVPDHQQT-LNLSOMNWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from DAT
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.6, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: ISKXEJSPGXQTHK-IIZANFQQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of recombinant GRB2-SH2 domain
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 933.1, ALogP -1.55, HBA 13, HBD 12, PSA 373.43, QED 0.09
Compound (SMILES): Cc1ccccc1-c1ccncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HPYVATHTKDMNGH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 480.45, ALogP 7.04, HBA 2, HBD 0, PSA 33.2, QED 0.38
Compound (SMILES): NCC(c1ccccc1Cl)N1CCOCC1
InChIKey: OJHPTRVTZGOWAO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 240.73, ALogP 1.67, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)cccc12
InChIKey: BSCZPVUHFUQDQP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 3.27, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1c(C)c(O)ccc12
InChIKey: FHUIWSFQSGCBEN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 2.97, HBA 4, HBD 1, PSA 59.67, QED 0.54
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cc(Br)ccc12
InChIKey: FTLWRBYUURZGIV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.13, ALogP 3.72, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cccnc3F)cc1n2C1CC1
InChIKey: BGWYQEFQCMRJGY-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.37, ALogP 3.58, HBA 5, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1
InChIKey: CBHOUOHFUVTLFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.44, ALogP 4.25, HBA 5, HBD 2, PSA 76.14, QED 0.7
Compound (SMILES): Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XBFMATCYYBERSR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 579.59, ALogP 6.18, HBA 5, HBD 0, PSA 52.57, QED 0.34
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4[nH]cnc4c2)CCC3)n1
InChIKey: YIACYWZAPISCDQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.38, ALogP 3.74, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(C)c4c2)CCC3)n1
InChIKey: SXNCFFITOIFUMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 329.41, ALogP 3.75, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(F)nc3)cc1n2C1CC1
InChIKey: SPTFCGXHUVTWDV-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.37, ALogP 3.58, HBA 5, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccnc(F)c3)cc1n2C1CC1
InChIKey: IDXNHRNHCGDEQR-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 371.37, ALogP 3.58, HBA 5, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): NCc1cccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: FXVJVTDGWQCYOQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.5, HBA 5, HBD 2, PSA 80.88, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-NRSPTQNISA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): COc1ccncc1-c1cc2c(cc1F)c(=O)c1c(=O)[nH]sc1n2C1CC1
InChIKey: NAHKJYKGOJFNHP-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 3.45, HBA 6, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2S(N)(=O)=O)cc1
InChIKey: PXSZIIQVGWAFNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: UAJYCSUKECWQFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 332.43, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN1CCC[C@H]1C(=O)O)(c1ccccc1)C2=O
InChIKey: GSEHNHXNKLHNBD-NGMICRHFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.33, ALogP 4.26, HBA 5, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)s2)cc1C
InChIKey: YDDWSGWOIMOMTN-JAIQZWGSSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 447.61, ALogP 6.06, HBA 5, HBD 2, PSA 57.78, QED 0.3
Compound (SMILES): COc1cncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c1
InChIKey: AFNUONZFYFRLPU-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.4, ALogP 3.45, HBA 6, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): COc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1
InChIKey: WHEVUBHJWLRKRR-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.4, ALogP 3.45, HBA 6, HBD 1, PSA 76.98, QED 0.59
Compound (SMILES): O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O
InChIKey: CTBVBLUYSQJGIV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.22, ALogP 1.22, HBA 8, HBD 3, PSA 146.68, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc(-c3nc4cc(/C=C5\SC(=S)NC5=O)ccc4[nH]3)c2)cc1C
InChIKey: YNCBPGDLFXFYQN-UKWGHVSLSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Agonist activity as induced proliferation in Ba/F3-hTpoR murine lymphocyte expressing human TPOR
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.61, ALogP 6.06, HBA 5, HBD 2, PSA 57.78, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@H]1C
InChIKey: LMZYZVWKTJFLSL-AOUJKTHWSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: UVTIJQDSGQQUDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2 expressed in mouse L(tk-) cells
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 384.36, ALogP 4.1, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C(=O)CN(S(=O)(=O)c2ccccn2)CC[C@@H]1C
InChIKey: LMZYZVWKTJFLSL-JVFUWBCBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.64, ALogP 2.76, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2cccc(OC(F)(F)F)c2)o1
InChIKey: BNRFCNNNVLUTOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.38, ALogP 4.12, HBA 9, HBD 2, PSA 102.92, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c1
InChIKey: WNWMNXLHKCHCBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.41, ALogP 3.53, HBA 8, HBD 2, PSA 93.69, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N(C)C)cc21
InChIKey: UYRXAUJWAVZHMT-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 413.37, ALogP 4.43, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(-n3ccnn3)cc21
InChIKey: FPQRVMRURWGBHW-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.29, ALogP 4.76, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): COc1cccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)c1
InChIKey: LHXIQZMAQSEAOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.41, ALogP 3.23, HBA 9, HBD 2, PSA 102.92, QED 0.51
Compound (SMILES): COc1ccccc1Nc1nnc(-c2c(NCc3ccncc3)ncn2C)o1
InChIKey: KLWYTGUANSIRKD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.41, ALogP 3.23, HBA 9, HBD 2, PSA 102.92, QED 0.51
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: SQNAFOVAPUKUKT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 516.56, ALogP 2.92, HBA 11, HBD 2, PSA 136.51, QED 0.3
Compound (SMILES): CC[C@@H](C)N(C)CCC1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O
InChIKey: XNDSHIYZGZDYEB-JHQYKTOJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 452.35, ALogP 5.58, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1
InChIKey: CCZSCWIBOWLLIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.5, ALogP 4.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): NCCc1ccccc1Cl
InChIKey: RZBOMSOHMOVUES-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 155.63, ALogP 1.84, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1
InChIKey: RWOFIHYHMILOTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.43, ALogP 4.39, HBA 5, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1c(C)c(NS(C)(=O)=O)ccc12
InChIKey: YDPNHHGRSZZASJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 4258 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.37, ALogP 2.64, HBA 5, HBD 2, PSA 96.61, QED 0.55
Compound (SMILES): OCCCn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: SYCWRTUPLPDKDX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.43, ALogP 3.29, HBA 6, HBD 1, PSA 68.76, QED 0.59
Compound (SMILES): CCN(C(=O)N(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LHANPBUTLZHWKW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 358.28, ALogP 3.51, HBA 2, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HLBZTKNWROADNW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.39, ALogP 4.04, HBA 3, HBD 2, PSA 64.01, QED 0.48
Compound (SMILES): Cc1ccccc1-c1cnccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SCPYZUAEPUWQKQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 452.4, ALogP 6.37, HBA 2, HBD 0, PSA 33.2, QED 0.43
Compound (SMILES): NCCc1ccccc1F
InChIKey: RIKUOLJPJNVTEP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 139.17, ALogP 1.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN(C)C)c4c2)CCC3)n1
InChIKey: OSOLSDDKICGWFS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.53, ALogP 4.17, HBA 6, HBD 0, PSA 51.77, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
InChIKey: QUCQEUCGKKTEBI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.41, ALogP 3.38, HBA 4, HBD 0, PSA 40.8, QED 0.68
Compound (SMILES): COc1ccc(NCCNC(=O)C(CC(C)C)Oc2ccccc2)cc1
InChIKey: FUZCWYPPEATDPO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.47, ALogP 3.72, HBA 4, HBD 2, PSA 59.59, QED 0.64
Compound (SMILES): CC(C)(O)C1Cc2cc3cc(-c4cc(O)cc(O)c4)oc3cc2O1
InChIKey: HMTMYIWMPJSCAZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.67
Compound (SMILES): CN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: LJBCGIRJLVWEEJ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 386.29, ALogP 2.89, HBA 3, HBD 1, PSA 53.01, QED 0.8
Compound (SMILES): N#CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FAQCMYJKNPYTFV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.36, ALogP 3.56, HBA 4, HBD 1, PSA 76.8, QED 0.56
Compound (SMILES): Cc1ccccc1-c1cnccc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WRKCFWQULJFVBO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 480.45, ALogP 7.04, HBA 2, HBD 0, PSA 33.2, QED 0.38
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN(C)[C@H](C)C(=O)O)(c1ccccc1)C2=O
InChIKey: LVLIPXUTHJTYCL-PMOHQLOOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.32, ALogP 4.11, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: YVTJSNCUSIOECZ-RKZZBMIESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.83
Compound (SMILES): COc1ccc(NC[C@H](C)NC(=O)[C@H](CC(C)C)Nc2cccc(-c3ccccc3)c2)cc1
InChIKey: YPLUKHFFINZERV-IDISGSTGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.61, ALogP 5.81, HBA 4, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): COC(=O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DKTUEVOKTCNLNR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 486.41, ALogP 3.6, HBA 5, HBD 1, PSA 79.31, QED 0.36
Compound (SMILES): O=C(O)CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NJHMKFSATBCLQS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.38, ALogP 3.51, HBA 4, HBD 2, PSA 90.31, QED 0.47