lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: OUPXSLGGCPUZJJ-SARDKLJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor by radioligand displacement assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1393.68
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC1=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2
InChIKey: FDQZTPPHJRQRQQ-NZPQQUJLSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3037.4
Compound (SMILES): COc1cc2c3c(c1)C(=O)c1ccccc1C3=NCC2
InChIKey: SMSXFIWLWPHHRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.63, HBA 3, HBD 0, PSA 38.66, QED 0.68
Compound (SMILES): COc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: MTXYFFAYNUTIGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 3.45, HBA 3, HBD 0, PSA 39.19, QED 0.53
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-LSD from human 5-HT1B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): C[C@]12CC[C@H](c3ccc(O)cc3)C[C@H]1CCC2=O
InChIKey: CQXOEKVDLFCWTB-ZENOOKHLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER-alpha (unknown origin) transfected in HEK293T cells after 24 hrs by Steady-Glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.33, ALogP 3.65, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3ccccc3n2)cc1
InChIKey: SHIKXKJXWQEZOU-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus 1199B assessed as inhibition of ethidium bromide efflux dose response curve based fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.52, ALogP 5.41, HBA 4, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: UCWMNGBEQGZJKF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.53, ALogP 5.56, HBA 4, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: DWTYHCYVKJONSP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of radioligand binding to human histamine H1 receptor
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.95, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl
InChIKey: ZQBPXBADOJMCRU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of radioligand binding to human dopamine D1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.99, ALogP 6.78, HBA 5, HBD 1, PSA 68.53, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc12
InChIKey: LPXSAPLUDNTXOW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [11C]PK11195 from low affinity binding site of TSPO in human brain membrane homogenate by scintillation counting
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 407.47, ALogP 4.58, HBA 5, HBD 0, PSA 85.45, QED 0.24
Compound (SMILES): CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XYMQLACGAYNBRX-KHXABJNDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african green monkey CV1 cells after 40 hrs by beta galactosidase-based luciferase reporter gene assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.75, ALogP 7.36, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CN(C#N)N(C)C(=O)CNC(=O)OCc1ccccc1
InChIKey: ARKFDHGHDFNOKH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.3, ALogP 0.7, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: VBSLEKWOYZVSCO-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 290.32, ALogP 1.09, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UTUSRLWZFBUDAM-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 318.38, ALogP 1.72, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: ARWSHTCIMVGBCQ-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 399.46, ALogP 2.37, HBA 7, HBD 2, PSA 127.39, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: KFTMZNIURYIOKI-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 467.56, ALogP 3.79, HBA 8, HBD 2, PSA 127.39, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: KQYFHIPAAHRARB-ZFWWWQNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: SCCNQBNFEHNRCO-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.45
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: XWMOCHXKDCBQPV-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 382.42, ALogP 2.02, HBA 6, HBD 2, PSA 105.9, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: JESRGSWARNNMLP-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 331.42, ALogP 1.69, HBA 4, HBD 2, PSA 88.47, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: CLOALCKDNZPWBO-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 317.39, ALogP 2.01, HBA 4, HBD 2, PSA 88.47, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: LRGPAVMYPWWORG-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 413.48, ALogP 2.05, HBA 7, HBD 2, PSA 127.39, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: MWBPTVRPPPPZPG-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 481.58, ALogP 3.47, HBA 8, HBD 2, PSA 127.39, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: BUKNXMUGAFKJMC-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 438.51, ALogP 3.64, HBA 7, HBD 3, PSA 132.94, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: FCAAVWUXVKZIMW-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.5, ALogP 3.25, HBA 7, HBD 2, PSA 120.91, QED 0.54
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: YTRUVEXJHJGKRP-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 437.53, ALogP 3.59, HBA 7, HBD 1, PSA 112.12, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: AUPZRAAKTGPDLC-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 452.54, ALogP 3.4, HBA 8, HBD 1, PSA 115.36, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: VQKRNTTUZDCHOZ-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S after 30 mins by spectrophotometric assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.57, ALogP 3.74, HBA 8, HBD 0, PSA 106.57, QED 0.28
Compound (SMILES): CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
InChIKey: AHEGQNDGYVLQET-GFCCVEGCSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Inhibition of adenosine deaminase
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 291.4, ALogP 2.52, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): OC[C@H]1O[C@@H](n2nnc3cncnc32)[C@H](O)[C@@H]1O
InChIKey: XOUCEKYAMMLQRC-JXOAFFINSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.22, ALogP -2.17, HBA 9, HBD 3, PSA 126.41, QED 0.55
Compound (SMILES): Cc1cc(CN2CCN(c3c(Cl)cnc4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc34)CC2)no1
InChIKey: DRNKFZMXQOCVNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell-based electrophysiology assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 507.04, ALogP 3.65, HBA 8, HBD 1, PSA 80.56, QED 0.44
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccccc3)c(=O)c3ccccc23)n[nH]1
InChIKey: PPOHPGMKFGMFKE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.22, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3cc(F)cc(F)c3)c(=O)c3ccccc23)n[nH]1
InChIKey: FULBCSTUNJDMJE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 3.5, HBA 5, HBD 2, PSA 75.6, QED 0.58
Compound (SMILES): Cc1cc(Nc2n[nH]c(=O)c3ccccc23)n[nH]1
InChIKey: QDLIVRGLOOIUNG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 241.25, ALogP 1.7, HBA 4, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: FONGCKPDTLVYQA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.38, ALogP 3.17, HBA 6, HBD 2, PSA 84.83, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: RADYPHHNLDAXRN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.47, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cccc(-n2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIKey: SYVLQSPSGXPACG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.47, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(C(C)(C)C)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: AIHXCSFEMCZERD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.46, ALogP 4.46, HBA 5, HBD 2, PSA 75.6, QED 0.56
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: BMWVNQUIZMDGSJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.34, ALogP 3.3, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccc(F)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: AQQWXMKDEBTQIT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 349.37, ALogP 3.36, HBA 5, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: LFCPSKGFPCUNRQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.47, ALogP 2.62, HBA 7, HBD 2, PSA 109.74, QED 0.52
Compound (SMILES): COc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: QHRVQKRZPPKELL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 361.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): COc1cccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIKey: JZXZMZSAVCZTFQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.83, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: JRBMAZMBQUFLGS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.43, ALogP 3.18, HBA 6, HBD 3, PSA 104.7, QED 0.49
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccncc3)c(=O)c3ccccc23)n[nH]1
InChIKey: CJFBBEOLBIMHEX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 332.37, ALogP 2.61, HBA 6, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3cccnc3)c(=O)c3ccccc23)n[nH]1
InChIKey: NFSIWQPFIWGRHX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.37, ALogP 2.61, HBA 6, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): Cc1cc(Nc2nn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: HIQIMBYLAJXNOK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.38, ALogP 3.13, HBA 7, HBD 2, PSA 118.74, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)cc1
InChIKey: NCMYFWCPWPQBIF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.42, ALogP 3.06, HBA 7, HBD 2, PSA 101.9, QED 0.49
Compound (SMILES): COc1cccc(C(=O)Cn2nc(Nc3cc(C)[nH]n3)c3ccccc3c2=O)c1
InChIKey: BAQTWRIYOIQOLT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 389.42, ALogP 3.06, HBA 7, HBD 2, PSA 101.9, QED 0.49
Compound (SMILES): Cc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1
InChIKey: GYEHAWHVTQCLGS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.39, ALogP 4.07, HBA 6, HBD 2, PSA 92.67, QED 0.47
Compound (SMILES): Cc1cc(Nc2nn(Cc3csc(C)n3)c(=O)c3ccccc23)n[nH]1
InChIKey: NXDNERZXWCKICJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.42, ALogP 2.98, HBA 7, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): Cc1cc(Nc2nn(C)c(=O)c3ccccc23)n[nH]1
InChIKey: JFPKFCDTLPRIHM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 255.28, ALogP 1.71, HBA 5, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3ccccc23)n[nH]1
InChIKey: RWGFZZRNLKELRN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 283.34, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.77
Compound (SMILES): Cc1cc(Nc2nn(CC(C)C)c(=O)c3ccccc23)n[nH]1
InChIKey: SNLGNBKBVNOLQN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 297.36, ALogP 2.83, HBA 5, HBD 2, PSA 75.6, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Cn2nc(Nc3cc[nH]n3)c3ccccc3c2=O)cc1
InChIKey: MOWOODVZLKWUAO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by ELISA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 374.4, ALogP 2.87, HBA 6, HBD 3, PSA 104.7, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1ccnc1
InChIKey: QQVXKFHWFITTNU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cccc(Cn2ccnc2)c1
InChIKey: QAHKQESOBNRNSZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 172.23, ALogP 2.24, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Cn2ccnc2)c1
InChIKey: UGFGJGUPNOPTLK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 186.26, ALogP 2.55, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): Cc1cc(C)c(Cn2ccnc2)c(C)c1
InChIKey: UWBLHMYGSPCMLF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 200.28, ALogP 2.86, HBA 2, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): Cc1c(C)c(C)c(Cn2ccnc2)c(C)c1C
InChIKey: JMPKHUBEEDGVQY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 228.34, ALogP 3.47, HBA 2, HBD 0, PSA 17.82, QED 0.77
Compound (SMILES): c1ccc(-c2ccccc2Cn2ccnc2)cc1
InChIKey: ZBWBWWQVTSNSIO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): c1ccc(-c2cccc(Cn3ccnc3)c2)cc1
InChIKey: FMBIBQYJJRROCK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)cc(-c3ccccc3)c2)cc1
InChIKey: FIWGVWWEORUFCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 310.4, ALogP 5.27, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1cc(C)cc(Cn2cnc3ccccc32)c1
InChIKey: AFKUIPSWALHKKA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): Cc1c(C)c(C)c(Cn2cnc3ccccc32)c(C)c1C
InChIKey: VEOLVSURHXTYPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.4, ALogP 4.63, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): c1ccc(-c2ccccc2Cn2cnc3ccccc32)cc1
InChIKey: CXGLPUCPXNEKGU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): c1ccc(-c2cccc(Cn3cnc4ccccc43)c2)cc1
InChIKey: FNHWPMXULJEGMF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): c1ccc(-c2ccc(Cn3cnc4ccccc43)cc2)cc1
InChIKey: ZRNYHRMKNBDBTL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 284.36, ALogP 4.75, HBA 2, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): c1ccc(-c2cc(Cn3cnc4ccccc43)cc(-c3ccccc3)c2)cc1
InChIKey: XVCDSCFEQRCGGZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 6.42, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): c1cn(CC23CC4CC(CC(C4)C2)C3)cn1
InChIKey: ONUXQVADXWYYEX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 216.33, ALogP 3.1, HBA 2, HBD 0, PSA 17.82, QED 0.74
Compound (SMILES): c1ccc2c(c1)ncn2CC12CC3CC(CC(C3)C1)C2
InChIKey: VCTVBZGWZQGMHG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 266.39, ALogP 4.25, HBA 2, HBD 0, PSA 17.82, QED 0.79
Compound (SMILES): c1ccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)cc1
InChIKey: NPZDCTUDQYGYQD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 310.4, ALogP 4.72, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): c1ccc(C(Cn2ccnc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: XJIOQTLPOYOEEQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.43, ALogP 4.92, HBA 2, HBD 0, PSA 17.82, QED 0.48
Compound (SMILES): c1ccc(C(CCn2ccnc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: NBQMJFGUCMTAAH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.45, ALogP 5.31, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc3ccccc32)cc1
InChIKey: KCENPJPWSWRZLS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 5.88, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): c1ccc(C(Cn2cnc3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIKey: SJYWCGYSZSBFSE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.49, ALogP 6.07, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): c1ccc(C(CCn2cnc3ccccc32)(c2ccccc2)c2ccccc2)cc1
InChIKey: YPKHUCFDKLABLE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 6.46, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)o2)cc1
InChIKey: DVJZZOQICDSXPO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 224.26, ALogP 3.19, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): c1ccc(-c2ccc(Cn3ccnc3)s2)cc1
InChIKey: PFSLZFCTNKWJFW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 240.33, ALogP 3.66, HBA 3, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by Caliper mobility shift assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: NBOJHRYUGLRASX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 456.47, ALogP 5.77, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: LPTGBERPUYIOJQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng midazolam substrate
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 454.45, ALogP 6, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: SCXPFFTVFSPORD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng midazolam substrate
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 468.48, ALogP 6.31, HBA 4, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(Nc1cnccn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: MSVRZOTYGPKRHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng midazolam substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 uisng midazolam substrate
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HCZQIIVHWYFIPW-LMLFDSFASA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.31, ALogP -1.06, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: KRNOSIJCJVCXKU-WRWGMCAJSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: MBQCNYZEYQQTEE-YVECIDJPSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.36, ALogP -0.28, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: VGSQNAQYXKTCLP-XJFOESAGSA-N
Target: Sucrase-isomaltase (SINGLE PROTEIN), Mus musculus
UniProt: B5THE3
Assay: Inhibition of sucrase in mouse intestinal input by glucose release assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: HCZQIIVHWYFIPW-UKKRHICBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 233.31, ALogP -1.06, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: KRNOSIJCJVCXKU-NNYUYHANSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: MBQCNYZEYQQTEE-WUHRBBMRSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with compound for 15 mins by in-situ enzyme inhibition assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.36, ALogP -0.28, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIKey: CGRLNCABNBKKKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.85, ALogP 3.19, HBA 6, HBD 2, PSA 71.48, QED 0.73
Compound (SMILES): Cc1cc2[nH]c(-c3ccccc3)cc(=O)n2n1
InChIKey: FZLIHGWFGWQVFH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 225.25, ALogP 2, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCC3CCCCC3)ccc12
InChIKey: XPNBZXYLKBNCSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.4, ALogP 4.98, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): c1ccc(Oc2ccccc2OC2CNC2)cc1
InChIKey: MKIMQSUJTXVNED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 241.29, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CNC1
InChIKey: WWTGDTLFSFRIFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 259.28, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CNC1
InChIKey: VBNJXEPLSRKHGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 277.27, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CNC1
InChIKey: HJCOGULOEUQZGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 293.73, ALogP 3.62, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: CUHDMEXRHJPGHR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.72, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: QHOAGSGZOCDBGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 291.3, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: JVFNBOUZKYZEJE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4620 nM (pChEMBL 5.335000038146973)
Descriptors: MW 295.26, ALogP 3.25, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(Oc2c(Cl)cccc2Cl)c1OC1CNC1
InChIKey: VWOHPBLHZAONKH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4620 nM (pChEMBL 5.335000038146973)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: VHKIHYNCEPOAKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4610 nM (pChEMBL 5.335999965667725)
Descriptors: MW 307.75, ALogP 3.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2cccc(Cl)c2Cl)c1OC1CNC1
InChIKey: WYYIFGYFQYWQOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNCC1
InChIKey: YZDRSNBYBMAHDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 287.33, ALogP 3.75, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNCC1
InChIKey: XFIFFAHPFWAWSS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4650 nM (pChEMBL 5.333000183105469)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: LGPYPLZSWZJHBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 339.77, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: YIGLINOPTZCHQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 319.35, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCCNC1
InChIKey: YYTDEVINWTYBOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNC1
InChIKey: VWOHRXMXNABMIC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 273.31, ALogP 3.36, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNC1
InChIKey: FWSGCKKLRWEEEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 291.3, ALogP 3.5, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CCNC1
InChIKey: UNWRSVCWVWOSPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.75, ALogP 4.01, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: KUTIVIKNDVNVAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT by scintillation proximity assay
Measurement: Ki > 4690 nM (pChEMBL 5.328999996185303)
Descriptors: MW 305.32, ALogP 3.81, HBA 3, HBD 1, PSA 30.49, QED 0.93