lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JBNQPDCVQXSXPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: IRVGZJHWMUWHKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human 5HTT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 370.49, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CN1C2CCC1C1COC(=O)CCCCCCC(=O)Nc3ccc(cc3)C1C2
InChIKey: QLPRIWAESOJKJS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.52, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1cccc2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: JBNQPDCVQXSXPZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHO cells by inhibition of 8-OH-DPAT-induced decrease in forskolin-stimulated cAMP production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.52, ALogP 5.11, HBA 3, HBD 1, PSA 37.49, QED 0.59
Compound (SMILES): NC(=O)c1ccc(F)c2c1C[C@@H](NCCCc1c[nH]c3ccc(F)cc13)CO2
InChIKey: AWSJZZTVSOPOLT-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5-HT transporter expressed in Jar cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.41, ALogP 3.07, HBA 3, HBD 3, PSA 80.14, QED 0.57
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@@H]2CNCC[C@@H]2C(=O)N[C@@H](C)C(=O)N1
InChIKey: LDEJWKJPGCUIHM-NFXSCPKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.76, ALogP 1.29, HBA 7, HBD 5, PSA 119.56, QED 0.26
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)O)[C@H](C)O
InChIKey: OGSBBOSFCXQCEW-CDDOBPCJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase 3' processing activity
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1438.74
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCc2cc(CNC(=O)CCCNC(=O)CCCNC(=O)CCCNC(=O)COc3ccc(C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: ZEZQAPSIRNZFJU-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 98.9 nM (pChEMBL 7)
Descriptors: MW 1232.1
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: NSMUITYTUDRYSP-NXVJRICRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 7226 nM (pChEMBL 5.139999866485596)
Descriptors: MW 652.8, ALogP 2.58, HBA 6, HBD 5, PSA 180.82, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
InChIKey: GBTCAHLJDYHAKJ-JFQBCVLUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 8102 nM (pChEMBL 5.090000152587891)
Descriptors: MW 632.81, ALogP 4.03, HBA 5, HBD 5, PSA 132.57, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
InChIKey: AIBOPTDBFGOAQA-AZEUVNARSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 584.76, ALogP 3.46, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
InChIKey: MNJTTYMJKZNPFK-ZZXHUEHTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R transfected in HEK293 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 587.73, ALogP 1.31, HBA 6, HBD 5, PSA 192.15, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
InChIKey: OJPUSZQXDWHXOL-BIOLIVNTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R transfected in HEK293 cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 678.83, ALogP 3.56, HBA 6, HBD 5, PSA 172.37, QED 0.07
Compound (SMILES): N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-ZCFIWIBFSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCC)CC2)cc1
InChIKey: MTSOZTJGECJILJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.53, ALogP 1.78, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): Cc1ccc(Nc2snc(O)c2C(=N)NCC2CCCCC2)cc1
InChIKey: XCHZBRIOTVCSEE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.48, ALogP 4.4, HBA 5, HBD 4, PSA 81.03, QED 0.48
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1
InChIKey: HNEDFPGSHTUVKZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.55, ALogP 2.29, HBA 6, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: LWFCUEQJXZSHMP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCOC)CC2)cc1
InChIKey: LIJQQAFTSYEDRO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.53, ALogP 1.01, HBA 7, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCCC)CC2)cc1
InChIKey: ZUMRSIZQUOZFGG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 464.58, ALogP 2.56, HBA 6, HBD 2, PSA 113.01, QED 0.24
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: SFHMNFHDIRPFKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 471.54, ALogP 1.69, HBA 7, HBD 2, PSA 125.9, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3N)CC2)cc1
InChIKey: LNPBBURQSUEIHO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.56, ALogP 1.87, HBA 7, HBD 3, PSA 139.03, QED 0.24
Compound (SMILES): O=C1c2c(c(C(=O)N3CCOCC3)c3cccnc3c2O)CN1Cc1ccc(F)cc1
InChIKey: AWHRLSWFNXNGCA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.43, ALogP 2.71, HBA 5, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCNCC2)cc1
InChIKey: HTEPICDCVMJOSJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE catalytic domain expressed in CHO cells by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.44, ALogP 0.74, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: KRGBAILWDVNOCW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.57, ALogP 2.6, HBA 6, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: WPYFTDWGMAINBU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.58, ALogP 2.35, HBA 7, HBD 2, PSA 113.01, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RNHOXGSFKJUDNY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 444.53, ALogP 0.41, HBA 7, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIKey: BXOTYZMFPUKYAU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.63, ALogP 1.98, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C(C)(C)C1
InChIKey: CSBSUSFJVLIYMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B V49A mutant
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 325.39, ALogP 2.72, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CEVLUPQNDFOYSI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.59, ALogP 1.19, HBA 7, HBD 2, PSA 130.08, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)CCCC)CC2)cc1
InChIKey: MXMCYIBSFFNNTF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.29
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1
InChIKey: GHXPCAXQBVCFNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 217.25, ALogP 2.46, HBA 5, HBD 2, PSA 68.94, QED 0.81
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: XIQNNSMTTLQUTR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 457.55, ALogP 2.05, HBA 7, HBD 2, PSA 108.83, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: RBTIHKNARDNLNU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.57, ALogP 1.91, HBA 6, HBD 2, PSA 116.25, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(CC#CC)CC2)cc1
InChIKey: YLPGDDBCDVVMDA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.52, ALogP 1.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(C)=O)CC2)cc1
InChIKey: NPWNPFHGYNOBOO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 408.48, ALogP 1, HBA 6, HBD 2, PSA 113.01, QED 0.41
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCOCC3)CC2)cc1
InChIKey: ZYSAKJROYRNRCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 284.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.5, ALogP 3, HBA 4, HBD 0, PSA 18.95, QED 0.74
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCCCC3)CC2)cc1
InChIKey: QVIIDWWABZYHCA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 126.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 399.53, ALogP 4.16, HBA 3, HBD 0, PSA 9.72, QED 0.72
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCN3CCCC3)CC2)cc1
InChIKey: VFHWFWNFMSLODT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.5, ALogP 3.77, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CYNVKODZVQUAQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 3203.7 nM (pChEMBL 5.489999771118164)
Descriptors: MW 474.56, ALogP 4.23, HBA 5, HBD 0, PSA 40.85, QED 0.42
Compound (SMILES): CC1=C(CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)C2CCCCC2=N1
InChIKey: NCZRUTJVTDTOAX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 1072.8 nM (pChEMBL 5.96999979019165)
Descriptors: MW 477.6, ALogP 5.55, HBA 4, HBD 0, PSA 35.91, QED 0.55
Compound (SMILES): Cc1cc2c(cc1CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)OCO2
InChIKey: VSCFNMVKECXBMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 1341.7 nM (pChEMBL 5.869999885559082)
Descriptors: MW 436.5, ALogP 4.91, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1cc(Br)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1OC
InChIKey: CZQFKRLBBDIJNO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 1012.9 nM (pChEMBL 5.989999771118164)
Descriptors: MW 517.41, ALogP 5.65, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): N#Cc1ccccc1-c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: WDHBXSBNUQDWLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AchE
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 479.57, ALogP 6.41, HBA 3, HBD 0, PSA 30.27, QED 0.32
Compound (SMILES): COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIKey: QRXAOOQIACOJRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity in HIV1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.34, ALogP 3.24, HBA 4, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]
InChIKey: OSZNNLWOYWAHSS-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc2cccnc2c1O
InChIKey: CXSATMSLNBALME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.3, ALogP 3.01, HBA 3, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1C(F)(F)F
InChIKey: RVAGAHLIJPXBEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.25, ALogP 3.48, HBA 5, HBD 2, PSA 68.94, QED 0.89
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccc(Cl)cc1
InChIKey: FTFJWXKUFGYKLO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIKey: BNKOGVVBAYMLMZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.58, ALogP 0.31, HBA 8, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCN(C)C)CC2)cc1
InChIKey: KSOLTKWEALJMDR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 479.6, ALogP 1.32, HBA 7, HBD 2, PSA 116.25, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)(CO)CO)CC2)cc1
InChIKey: NILIMKWDWHKQOZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 482.56, ALogP -0.03, HBA 8, HBD 4, PSA 153.47, QED 0.22
Compound (SMILES): Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: RAORXBFLEWWYSY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 338.44, ALogP 3.61, HBA 5, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): CC[C@@]12CCC(=O)C(c3ccccc3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: XMXSDIHLINKFLN-QFIPXVFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.42, ALogP 4.79, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CCC12CCC(=O)C(Br)=C1c1ccc3[nH]nc(F)c3c1C2
InChIKey: SCHWUMPHNXKRIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.2, ALogP 4.12, HBA 2, HBD 1, PSA 45.75, QED 0.84
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F
InChIKey: SBJQPCICDMXOFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 440.52, ALogP 4.14, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GSLRAYXIFXOUFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 488.42, ALogP 5.25, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc23)cc(OC)c1OC
InChIKey: CAPPESZVRYKZRD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.57, ALogP 4.73, HBA 8, HBD 1, PSA 92.53, QED 0.37
Compound (SMILES): c1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: GRTZXYPGMLGOPL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 238.25, ALogP 2.96, HBA 3, HBD 1, PSA 47.14, QED 0.71
Compound (SMILES): CCC1=C2c3ccc4[nH]ncc4c3CC2(CC)CCC1=O
InChIKey: LTTCWZPUBNOMTJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.9
Compound (SMILES): CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BRFOVRDNLUKMTR-FQEVSTJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 308.43, ALogP 4.82, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): CCC12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: MEWRVCQMJAABQU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.35, ALogP 2.8, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): COc1ccc(C2=CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DAGCZIQXMUAAMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 4.13, HBA 4, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): COc1ccc(C2=C(C)CN(c3ccc(Cl)cc3)C2=O)cc1OCCN1CCCCC1
InChIKey: FATUSYRTNMACEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.97, ALogP 5.03, HBA 4, HBD 0, PSA 42.01, QED 0.6
Compound (SMILES): O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCC2)c1
InChIKey: HXCJZIBJTFITNI-QCKNELIISA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human dopamine D5 receptor
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.5, ALogP 5.98, HBA 4, HBD 0, PSA 45.14, QED 0.44
Compound (SMILES): Cc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: GNZSGRLCSBCVRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 445.39, ALogP 5.6, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BNTJUODTMMDJNM-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.76, ALogP 3.83, HBA 2, HBD 1, PSA 45.75, QED 0.87
Compound (SMILES): CC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: DEQMSCVZHSAQHJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.19, ALogP 3.59, HBA 2, HBD 1, PSA 45.75, QED 0.81
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1
InChIKey: PBEBNQYLOCTQOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.36, ALogP 4.14, HBA 5, HBD 0, PSA 51.24, QED 0.62
Compound (SMILES): O=C1CC[C@@]2(CCC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br
InChIKey: GPLBMHOXSCTHHS-IBGZPJMESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.28, ALogP 4.76, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): C[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: LBJNFIHPROYNDO-HNNXBMFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 306.29, ALogP 3.8, HBA 2, HBD 1, PSA 45.75, QED 0.8
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(=O)OC)=C1c1ccc3[nH]ncc3c1C2
InChIKey: GGXCFYSNPLBURZ-FQEVSTJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.41, ALogP 3.59, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): CCC12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2=O
InChIKey: XKHMDMAEZZTPAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 280.33, ALogP 3.29, HBA 3, HBD 1, PSA 62.82, QED 0.87
Compound (SMILES): COc1ccc(C2=C(C)CN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: DYNAIHDYKQVCQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.42, ALogP 5.69, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): O=c1c(O)c(Nc2ccc([N+](=O)[O-])cc2O)/c1=N/c1ccccc1
InChIKey: LXSMTFUUFKLGLR-LGMDPLHJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.28, ALogP 2.22, HBA 7, HBD 3, PSA 125.06, QED 0.38
Compound (SMILES): Clc1cc(Cl)cc(Cn2ccnc2)c1
InChIKey: RNVCIUBPHQDEID-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 22560 nM (pChEMBL 4.650000095367432)
Descriptors: MW 227.09, ALogP 3.24, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Clc1ccc(Cn2ccnc2)cc1Cl
InChIKey: AYZFQKPOALRPNQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 12220 nM (pChEMBL 4.909999847412109)
Descriptors: MW 227.09, ALogP 3.24, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WRBLMUFLYRGRPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)s4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: KLAGXVORWXBTRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 537.47, ALogP 6.7, HBA 7, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FUJMDNFRAJNOHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 531.44, ALogP 6.64, HBA 6, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): CCC12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2
InChIKey: KUCGCBYXZWCFQC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 252.32, ALogP 3.26, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCC1
InChIKey: YYXDIKIRKOJMRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2B receptor
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 447.36, ALogP 4.91, HBA 4, HBD 0, PSA 42.01, QED 0.61
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(F)(F)CC1
InChIKey: CSADWEJVKHYOSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 497.37, ALogP 5.54, HBA 4, HBD 0, PSA 42.01, QED 0.5
Compound (SMILES): CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: HIMQJMWVIJRMHV-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.31, ALogP 4.19, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CCC(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F
InChIKey: JZLJFPPMJZLDTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 442.53, ALogP 4.23, HBA 5, HBD 0, PSA 51.24, QED 0.61
Compound (SMILES): COc1ccc(C2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: QFCKEEGOMLEOKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 463.41, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): O=c1c(O)c(Nc2ccccc2)/c1=N/c1ccccc1O
InChIKey: VWUMJAVKYWBESU-JXAWBTAJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 280.28, ALogP 2.31, HBA 5, HBD 3, PSA 81.92, QED 0.69
Compound (SMILES): COc1cc2c(cc1Cl)[C@H](C)[C@@H]1CNC[C@H]21
InChIKey: LANLSVUKINPKJD-BKDNQFJXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C assessed as intracellular calcium concentration
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 237.73, ALogP 2.77, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Brc1cc(Br)cc(Cn2ccnc2)c1
InChIKey: QXITVPZFTOHIGY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 25950 nM (pChEMBL 4.590000152587891)
Descriptors: MW 316, ALogP 3.46, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)=CCN1c1ccc(Cl)c(OCCN2CCCCC2)c1
InChIKey: BHRKWWDDZSRXHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.81, ALogP 5.94, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN5CCN(C)CC5)cn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: QZNLPUUGKSRTEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.51, ALogP 5.72, HBA 8, HBD 1, PSA 86.54, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(CN(C)C)cc4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PDRBINRJNUJXQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 531.44, ALogP 6.64, HBA 6, HBD 1, PSA 70.41, QED 0.28
Compound (SMILES): CCCCC12CCC(=O)C=C1c1ccc3[nH]ncc3c1C2
InChIKey: XEVVSPUXPVYCOM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.92
Compound (SMILES): CC1=C2c3ccc4[nH]ncc4c3CC2(C)CCC1=O
InChIKey: LLOQNYZFGFKLEE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 252.32, ALogP 3.26, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: KGKKCFGQNUZEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.42, ALogP 5.54, HBA 4, HBD 0, PSA 42.01, QED 0.53
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: PSFCSJFDOABCBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 489.44, ALogP 5.93, HBA 4, HBD 0, PSA 42.01, QED 0.48
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2
InChIKey: SUPHGISSSNNOGO-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 348.37, ALogP 4.97, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC[C@@]12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2
InChIKey: IJPBFHTWSZYEKH-IBGZPJMESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.38, ALogP 4.04, HBA 2, HBD 1, PSA 45.75, QED 0.91
Compound (SMILES): COc1ccc(C2(C)CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: ODINENOTSWRONR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.43, ALogP 5.56, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(C2CCN(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: MPCUXOCFSYGKRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1
InChIKey: LOHJXVMUYVDWOW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 176.19, ALogP 2.07, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CCN5CCN(C)CC5)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: BQGPIRQVPRBUNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 601.54, ALogP 5.76, HBA 8, HBD 1, PSA 86.54, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN5CCN(C)CC5)n4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VVGAJRGGBSETMW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 587.51, ALogP 5.72, HBA 8, HBD 1, PSA 86.54, QED 0.29
Compound (SMILES): CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1C#Cc1cccc(CN(C)C)n1
InChIKey: VVOBMXWTLSJAEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 546.46, ALogP 6.42, HBA 7, HBD 1, PSA 83.3, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc23)c(Cl)cc1Cl
InChIKey: XPYKJCKARIHRRX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 502.41, ALogP 6.02, HBA 6, HBD 1, PSA 74.07, QED 0.34
Compound (SMILES): CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]ncc3c1C2
InChIKey: BCIVLSCOJWTHHI-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 266.34, ALogP 3.65, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C(C)C)CC1
InChIKey: UXRQRZIFXJASNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.47, ALogP 6.18, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: WWRSAUZXHNFXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.41, ALogP 5.39, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: XZYKSPRADMGNHO-INIZCTEOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 331.21, ALogP 3.98, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)(C)CC1
InChIKey: WREWYZJKMRIQMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.46, ALogP 6.02, HBA 4, HBD 0, PSA 42.01, QED 0.47
Compound (SMILES): COc1ccc(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C(C)C)CC1
InChIKey: VBEOBBGCDHWKJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.49, ALogP 6.27, HBA 4, HBD 0, PSA 42.01, QED 0.42
Compound (SMILES): COc1ccc(C2=CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: IVMHXRSBRWFJOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.39, ALogP 5.3, HBA 4, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1
InChIKey: QXOYAOAGWAQJLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.53, ALogP 4, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): Brc1ccc(Cn2ccnc2)cc1
InChIKey: MZJSYLIOMLCYIS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 237.1, ALogP 2.69, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): Ic1ccc(Cn2ccnc2)cc1
InChIKey: WZKZRSOWLZKJCL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 284.1, ALogP 2.54, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): Cc1ccc(Cn2ccnc2)cc1
InChIKey: DQXGQHAFADWCKG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 50560 nM (pChEMBL 4.300000190734863)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1OC
InChIKey: LMZMJYFRBVPBFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.44, ALogP 4.15, HBA 5, HBD 3, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(C(F)(F)F)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: LZNZFJIUOFWRID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.52, ALogP 5.25, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(Br)cc3)C2=O)cc1OCCN1CCC(C)CC1
InChIKey: PIHSAFOOPMCGOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.42, ALogP 5, HBA 4, HBD 0, PSA 42.01, QED 0.55
Compound (SMILES): CCCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: KUNWLKLDJSUPGT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 345.24, ALogP 4.37, HBA 2, HBD 1, PSA 45.75, QED 0.88
Compound (SMILES): COc1ccc(N2CCC(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: ZSRLHNGSNTZMLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.51, ALogP 4.22, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIKey: OYIQCZLWRTXCFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.43, ALogP 5.56, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1Cl
InChIKey: FINDBNMUHODKEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.97, ALogP 4.65, HBA 5, HBD 0, PSA 51.24, QED 0.58
Compound (SMILES): Fc1cc(F)cc(Cn2ccnc2)c1
InChIKey: HGEAQRQBZSYPGD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 194.18, ALogP 2.21, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Fc1ccc(Cn2ccnc2)cc1F
InChIKey: YOWSCWVTVGDNPQ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha
Measurement: IC50 = 70660 nM (pChEMBL 4.150000095367432)
Descriptors: MW 194.18, ALogP 2.21, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cc(CN(C)C)ccn4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: VZCDAZGPTQWPQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cncc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: QODMEQPQFDPNFK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 532.43, ALogP 6.03, HBA 7, HBD 1, PSA 83.3, QED 0.3