lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCCCCCCCN
InChIKey: QLTKHQBBVFTAHY-NDEPHWFRSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity against rat GluR1 flop expressed in Xenopus laevis oocyte assessed as inhibition of glutamate-induced current at holding potential -60 mV by two electrode voltage clamp method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.79, ALogP 4.96, HBA 5, HBD 5, PSA 116.48, QED 0.12
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN
InChIKey: YKCMCIWNASWOOP-QFIPXVFZSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of recombinant GluA1 receptor flip isoform expressed in Xenopus oocytes assessed as inhibition of 100 uM glutamate-induced current
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.63, ALogP 2.61, HBA 5, HBD 5, PSA 116.48, QED 0.23
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccc(F)cc2)CCC1=O
InChIKey: SVRLWGHOCNZNAU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2cccc(F)c2)CCC1=O
InChIKey: QSROZUUOXPPUOM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): c1ccc2/c(=N/CCCCCCCC/N=c3/c4ccccc4nc4n3CCCCC4)n3c(nc2c1)CCCCC3
InChIKey: PELWDNRUEXDOHY-SGRXOXICSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 12.94 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.77, ALogP 6.68, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NYLCXDVJOVAEFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 518.66, ALogP 1.72, HBA 8, HBD 4, PSA 178.52, QED 0.26
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](N)C2)C1
InChIKey: GHRDURYEBFOINE-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.5, ALogP 3.67, HBA 3, HBD 1, PSA 69.88, QED 0.76
Compound (SMILES): CN[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: XQZWPMYUOSDHHR-YADHBBJMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 474.53, ALogP 3.93, HBA 3, HBD 1, PSA 55.89, QED 0.73
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCC(F)(F)F)C2)C1
InChIKey: GYTGIZQSOKNOHV-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 570.58, ALogP 5.65, HBA 3, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CN(CC1CCC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: VZEKCKWGJKOXIG-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.65, ALogP 5.44, HBA 3, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): CC(C)C[C@H](N)c1cccc(F)c1N1CCN(C(=O)CCc2ccc(Cl)cc2Cl)CC1
InChIKey: VIFYVTWZHBRVAT-QFIPXVFZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 466.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): CCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: BNRDFOUAOKQFGO-ICFOKQHNSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 2296.15 nM (pChEMBL 5.639999866485596)
Descriptors: MW 275.78, ALogP 3.34, HBA 3, HBD 0, PSA 30.18, QED 0.79
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCS
InChIKey: PVJPCHXFBKNZDX-VMPITWQZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 282.37, ALogP -1.12, HBA 7, HBD 2, PSA 107.41, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1
InChIKey: CVTHIBARZDDKKN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 315.35, ALogP 2.72, HBA 5, HBD 2, PSA 87.49, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc2nc(O)c(-c3ccccc3)c(O)c2c1)C(F)(F)F
InChIKey: FCAGMAAMTPDOJY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FAS
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 369.32, ALogP 3.61, HBA 5, HBD 2, PSA 87.49, QED 0.72
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(Cc2ccccc2F)CCC1=O
InChIKey: VGJLNMNAFJXDMH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.41, ALogP 4.62, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: INODKWNCWORUNS-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 488.55, ALogP 4.27, HBA 3, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): CCN(C)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: YATNFDKJPCRTJB-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 502.58, ALogP 4.66, HBA 3, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H](N(C)C3CCOCC3)C2)C1
InChIKey: LENBDZCHIXSQQX-SXOMAYOGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 558.65, ALogP 4.82, HBA 4, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cn1
InChIKey: YYRGQTNZBYLMAL-VMPREFPWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.7, ALogP 4.32, HBA 5, HBD 1, PSA 78.01, QED 0.41
Compound (SMILES): CCCC/N=c1/c2ccccc2nc2n1CCC2
InChIKey: SLFCMGSCCAZINJ-NXVVXOECSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 5470.16 nM (pChEMBL 5.260000228881836)
Descriptors: MW 241.34, ALogP 2.68, HBA 3, HBD 0, PSA 30.18, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
InChIKey: MRLVIVXGUGNENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.38, ALogP 1.88, HBA 4, HBD 3, PSA 89.26, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2S)cc1
InChIKey: UGDACHDXSPSRPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.44, ALogP 1.6, HBA 4, HBD 3, PSA 89.26, QED 0.72
Compound (SMILES): c1ccc2c(NCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BDUKQAPOADCBKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 422.58, ALogP 6.06, HBA 4, HBD 2, PSA 49.84, QED 0.38
Compound (SMILES): c1ccc2c(NCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: BHOCVLCAWPPEOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 436.6, ALogP 6.45, HBA 4, HBD 2, PSA 49.84, QED 0.34
Compound (SMILES): CC1=C2c3ccc4[nH]nnc4c3CC2(Cc2ccccc2)CCC1=O
InChIKey: IZXPVMNCUBQKMG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): CC1=C2c3ccc(O)cc3C[C@@]23CC[C@H](C3)C1=O
InChIKey: GEIBIWSZZONOLB-HWPZZCPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by scintillation proximity assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.3, ALogP 3.09, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CC(C)CN(C)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: VPJWRIXCORVLEO-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 530.64, ALogP 5.3, HBA 3, HBD 0, PSA 47.1, QED 0.51
Compound (SMILES): CC1CCC(N(C)[C@@H]2CCN(C(=O)N3CC[C@H](N(C)C(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)C3)C2)CC1
InChIKey: ALGLCHGXJVZFRW-BYOMPTMESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 570.7, ALogP 6.22, HBA 3, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(N)c3ccccc32)CC1
InChIKey: KAGSOBJQFAROBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.85, ALogP 2.99, HBA 5, HBD 1, PSA 48.1, QED 0.75
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIKey: IQRZFJPBPXAVEQ-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 545.13, ALogP 5.57, HBA 3, HBD 1, PSA 55.89, QED 0.38
Compound (SMILES): c1ccc2/c(=N/CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-OAZKENCHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): Clc1ccc2/c(=N/CCCCCCC/N=c3\c4ccc(Cl)cc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: LESOAIVJHYNIDH-VPROMNBDSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 60.81 nM (pChEMBL 7.21999979019165)
Descriptors: MW 535.52, ALogP 6.04, HBA 6, HBD 0, PSA 60.36, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NBSRUZQXRUNPNY-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 29250 nM (pChEMBL 4.53000020980835)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(Cl)c2)cc1
InChIKey: CNOMOEITTQLGJX-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 40530 nM (pChEMBL 4.389999866485596)
Descriptors: MW 311.75, ALogP 3.11, HBA 5, HBD 2, PSA 105.11, QED 0.85
Compound (SMILES): c1ccc2c(NCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RUTSCXRBSZSXSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.63, ALogP 6.84, HBA 4, HBD 2, PSA 49.84, QED 0.3
Compound (SMILES): O=C1CCC2(Cc3ccc(Cl)cc3)Cc3cc(O)ccc3C2=C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: YHOXIEXEPIIKMD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER beta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.09, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CN(CC1CC1)[C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1
InChIKey: YRPXNFLASWIRDT-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 528.62, ALogP 5.05, HBA 3, HBD 0, PSA 47.1, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@H](NCCCc5ccccc5)C4)C3)cc2)cc1
InChIKey: PQYCWEPVBHHMRC-KYJUHHDHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-Tyr13]MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.71, ALogP 4.93, HBA 4, HBD 1, PSA 65.12, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N/c2ccc(OC(=O)Nc3ccccc3)c(OC(=O)Nc3ccccc3)c2)cc1
InChIKey: GSZWZSRNHIQEMV-NVQSTNCTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 531.55, ALogP 5.97, HBA 8, HBD 3, PSA 161.54, QED 0.25
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc(/N=N/c3ccc(S(N)(=O)=O)cc3)cc2OC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: JKIJGZFGVWTESY-BSRQYYOTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as LPS-stimulated PGE2 production in human whole blood leukocyte
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 615.71, ALogP 8.22, HBA 8, HBD 3, PSA 161.54, QED 0.16
Compound (SMILES): CC1CCN(Cc2ccc(-c3ccc(CN4CCC(C)CC4)cc3)cc2)CC1
InChIKey: TUYOWRFISVMVGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 376.59, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): Cc1cccc(C)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1
InChIKey: MXZKDHBBWMNOME-PIVQAISJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.46, ALogP 0.77, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): COc1cccc(OC)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1
InChIKey: WUQPWSWGFKLLRA-RSXQAXDFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.46, ALogP 0.17, HBA 8, HBD 4, PSA 152.29, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)s1
InChIKey: IKKIBNZCYWKUSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)c(C)c3)oc2C)c1)C(=O)O
InChIKey: MMOLYSUHEKSQBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.48, ALogP 5.13, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): COC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: ZYZXCPVWUZRARY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.44, ALogP 4.3, HBA 5, HBD 1, PSA 77.49, QED 0.51
Compound (SMILES): COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: VSXXYEHCIYWRSX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of PTP gamma
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 2, PSA 119, QED 0.33
Compound (SMILES): CC1CC(C)CN(Cc2ccc(-c3ccc(CN4CC(C)CC(C)C4)cc3)cc2)C1
InChIKey: LJPGMCFDZQFOND-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor transfected in SK-N-MC cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.64, ALogP 6.31, HBA 2, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): CN(Cc1ccc(-c2ccc(CN(C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIKey: QDVWETVNLSAZBK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]RAMHA from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.64, ALogP 6.88, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)Cc3ccccc3C2)c1
InChIKey: ANJPMLZLVMHSRM-DIMJTDRSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.45, ALogP 0.29, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)Cc3ccccc3C2)C(O)O1
InChIKey: RYTHJGWSBNDVTE-AJZOCDQUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.49, ALogP 1.14, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CCCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: SNELYVVCHDOVFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
InChIKey: PABWXIBCXIQVPC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.49, ALogP 6.09, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Br)cc5)s4)c2C3)CC1
InChIKey: VJRMARZDCXLFER-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 591.58, ALogP 5.88, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: TWDSSLGDUOHXCF-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of NK1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 566.56, ALogP 7.53, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1
InChIKey: JPVRYWZMWFTQIB-SFVWDYPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.38, ALogP -0.62, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCC2)C(O)O1
InChIKey: GFJVEQNTNYTSIH-UCFFOFKASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.44, ALogP 0.91, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)CC(C)C)c1
InChIKey: CODNFAROPXKNHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 568.79, ALogP 6.46, HBA 5, HBD 2, PSA 67.5, QED 0.23
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCN)c1=O
InChIKey: GPEIGMRODCSUDE-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 646.96
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(Cl)cc5)s4)c2C3)CC1
InChIKey: QWGVEQIQNCTOIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): Cc1ccccc1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCC1
InChIKey: ZSOPKWJQJKUHFH-SFVWDYPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCC2)C(O)O1
InChIKey: AIDVSFZLQDBHOF-UCFFOFKASA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.44, ALogP 0.91, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCCC2)c1
InChIKey: WWJJTCYWVNPFIZ-MBIQTGHCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.43, ALogP 0.16, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3)oc2C)c1)C(=O)O
InChIKey: SOUNJDHGUGDNBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCOC(Cc1cccc2c1ccn2Cc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: KOXPFQLGGZYKBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.47, ALogP 4.69, HBA 5, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(F)cc3)oc2C)c1)C(=O)O
InChIKey: VKXXMTBEMZTIPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): O=C1CCN2c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
InChIKey: GZZUDLULILLTCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.4, ALogP 4.83, HBA 7, HBD 1, PSA 73.83, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1
InChIKey: QNNFJVOWDROYGA-SFVWDYPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C(C)C)c1
InChIKey: AKYQOQRRFDHNEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 554.76, ALogP 6.21, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)N(CCC(C)C)Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: WMNVNRZPBVAORA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 582.82, ALogP 6.85, HBA 5, HBD 2, PSA 67.5, QED 0.2
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasmin
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: ZYXIXLCLHFATLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.46, ALogP 5.7, HBA 5, HBD 1, PSA 77.49, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIKey: RTXIDZKNOYTSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.52, ALogP 5.25, HBA 5, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(C(F)(F)F)c5)s4)c2C3)CC1
InChIKey: UKSRSPVTFVLKRY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 580.68, ALogP 6.14, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(OC(F)(F)F)cc5)s4)c2C3)CC1
InChIKey: QDCNUYNTRDKBDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 596.68, ALogP 6.02, HBA 6, HBD 2, PSA 76.73, QED 0.24
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: YNHWBVLIRJDSMX-JDFPCGKGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 647.9
Compound (SMILES): CNC(=O)CCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
InChIKey: ASCMVAVLQNEOCG-XMQFHBISSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration required to inhibit recombinant HIV-1 reverse transcriptase 
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 703.02
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: OPHYHBRVLAQKEG-MHZLTWQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.58, ALogP 7.71, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12
InChIKey: PYXASHMZLWIZKY-VBHBFSRDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 604.61, ALogP 7.96, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: TYCSETQHBQUZAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.47, ALogP 5.71, HBA 7, HBD 1, PSA 73.83, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C2CC2)c1
InChIKey: SFCSGFUQASTWES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 552.75, ALogP 5.96, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: UDXHXODNGSKQKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.55, ALogP 5.81, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: FVPCEABQEUPZJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 460.57, ALogP 5.98, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCC1
InChIKey: NREURQUIJSGJMZ-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.55, ALogP 3.82, HBA 4, HBD 3, PSA 67.43, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1
InChIKey: RTVMPAGMFUPGRI-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.58, ALogP 4.21, HBA 4, HBD 3, PSA 67.43, QED 0.34
Compound (SMILES): CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc(O)ccc2Cl)=C3)cc1
InChIKey: YSGJXGXSPDJEFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.91, ALogP 4.11, HBA 7, HBD 2, PSA 84.83, QED 0.62
Compound (SMILES): CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC.N
InChIKey: VYWRHLIYDBBZCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 480.5, ALogP 1.85, HBA 8, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase 3
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.55, ALogP 0.66, HBA 8, HBD 2, PSA 147.24, QED 0.53
Compound (SMILES): CON(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: CXFVPKALCDVPST-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 542.71, ALogP 5.36, HBA 6, HBD 2, PSA 76.73, QED 0.27
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
InChIKey: DSKLBNZCCNQVBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.52, ALogP 5.3, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(Cl)c5)s4)c2C3)CC1
InChIKey: MSHIDVJWNMVTDI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1
InChIKey: FDMAJEZHBVLJQB-ZSOXZCCMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.35, ALogP -1.01, HBA 7, HBD 4, PSA 143.06, QED 0.29
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration assay
Measurement: Ki = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s2)CC1
InChIKey: SLZDAHQKZCFNCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.67, ALogP 6.28, HBA 5, HBD 2, PSA 67.5, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3cccc(OC(F)(F)F)c3)s2)CC1
InChIKey: HIFPXVLZYKQXID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 596.68, ALogP 6.02, HBA 6, HBD 2, PSA 76.73, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(F)cc5)s4)c2C3)CC1
InChIKey: YKIIROJVKKTKLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 530.67, ALogP 5.26, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CCOC(Cc1ccc2c(c1)c(C)cn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: KWGGIRZLUSNBCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha by luciferase reporter gene transactivation assay relative to farglitazar
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCOC(Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: VHDZXMLOJYTMRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha by radio ligand binding assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccccc5Cl)s4)n[nH]c2-3)CC1
InChIKey: UQFZISWYRJDTJJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.1, ALogP 5.43, HBA 5, HBD 3, PSA 76.29, QED 0.27
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1cccc(Cl)c1)CC2
InChIKey: WWZNPMCMNQTFRR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 456.99, ALogP 4.61, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition at CYP2C9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1cccc(F)c1)CC2
InChIKey: VTESATXDAMBSLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: KWHMNEURGOHDLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 526.71, ALogP 5.4, HBA 5, HBD 3, PSA 76.29, QED 0.28
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: IOYMPNIPADFRMW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: KIXJPVWFCZCXOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.42, ALogP 5, HBA 6, HBD 3, PSA 105.82, QED 0.42
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): COc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIKey: OVDBMYJIRRBBKC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 452.57, ALogP 3.96, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(OS(=O)(=O)O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UEMQCYWLMNLODZ-KOFBORESSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radiolabeled DPDPE-Cl from delta opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.67, HBA 6, HBD 2, PSA 96.3, QED 0.59
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1c1ccc(C(F)(F)F)cc1)CC2
InChIKey: PVOQECFBMXMROP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.54, ALogP 5.87, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1
InChIKey: DNPMSTITUCICNO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): Cc1ccccc1C1(N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)CCCCC1
InChIKey: HQSPTAIHUHMQIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Fc1cccc(C(Cc2ccccc2Cl)N2CCNCC2)c1
InChIKey: XURYNEATXQVNNR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.82, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Fc1ccc(C(Cc2ccccc2Cl)N2CCNCC2)cc1
InChIKey: ULVITMXAXCXEQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 318.82, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)cc1
InChIKey: DNQBBKLYBVCDBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): FC(F)(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: GYZLMHZBYPNULH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 350.38, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): O=C(NO)Nc1ccc(Cl)c(Cl)c1
InChIKey: VKYZMAVGJARVPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 221.04, ALogP 2.5, HBA 2, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1cccc(F)c1)CC2
InChIKey: QLYGIDCUEOROKH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccccc1F)CC2
InChIKey: ZIAARSYQGHGCKV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 1769 nM (pChEMBL 5.75)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: AHHHFIOUWFYJQZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1NC(=O)c2c1ccc1[nH]c3ccc(O)cc3c21
InChIKey: IJHAYZZOYYQESB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 252.23, ALogP 1.91, HBA 3, HBD 3, PSA 82.19, QED 0.53