lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: MUQJGEYBBHCTJB-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 426.54, ALogP 3.21, HBA 6, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(CN)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: PWIGDOOGMSIMEI-VZYDHVRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 1.67, HBA 7, HBD 5, PSA 171.47, QED 0.18
Compound (SMILES): CCOC1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: VORGMCXCJIDOMV-ZRDIBKRKSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.74, ALogP 4.31, HBA 1, HBD 0, PSA 9.23, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: RKGYJVASTMCSHZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.27, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2ccccn2)cc1
InChIKey: SBKAQMPPKOPHSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.6, ALogP 4.79, HBA 4, HBD 1, PSA 87.57, QED 0.49
Compound (SMILES): Cn1ccnc1CS(=O)(=O)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: TWMSTAGKFBLOEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 485.61, ALogP 3.71, HBA 6, HBD 1, PSA 101.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(=O)(=O)c2nccs2)cc1
InChIKey: WVDZQCYXZZHZIL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.63, ALogP 4.85, HBA 5, HBD 1, PSA 87.57, QED 0.48
Compound (SMILES): Cc1csc(-c2nc(Nc3ccncc3)c3ccccc3n2)n1
InChIKey: NBMFKJACAZPWPF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGF-beta-induced ALK5 in human HepG2 cells by luciferase assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.39, ALogP 4.2, HBA 6, HBD 1, PSA 63.59, QED 0.61
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)n1
InChIKey: HNHRWNUXTCATSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2c(O)c(O)cc3c(O)c(-c4c(C)cc5c(C(=O)NCc6c(C)cc(C)cc6C)c(O)c(O)cc5c4O)c(C)cc23)c(C)c1
InChIKey: RBEVOAVIETWZMX-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of F-BakBH3 from Bcl-xL by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 728.84, ALogP 8.22, HBA 8, HBD 8, PSA 179.58, QED 0.08
Compound (SMILES): Cc1cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O
InChIKey: GWXWVWQUYKMTOZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of F-BakBH3 from Mcl-1 by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 741.62, ALogP 8.8, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
InChIKey: RAYNZUHYMMLQQA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 700.79, ALogP 7.58, HBA 8, HBD 8, PSA 179.58, QED 0.07
Compound (SMILES): O=C(/C=C/c1cc(O)cc2c1[C@H](C(O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YLSNESYAOIRZEA-AVPWDRFWSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK SH2 domain
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 720.64, ALogP 3.13, HBA 14, HBD 10, PSA 281.2, QED 0.04
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OC2(C(=O)O)CCC2)c1
InChIKey: NEIOEHYODVHBBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma receptor expressed in african green monkey COS1 cells co-transfected with fused yeast Gal4-DBD by transactivation assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 557.95, ALogP 7.17, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): Cc1cc(Nc2nc(Sc3c(Cl)cccc3Cl)nc3ccccc23)n[nH]1
InChIKey: GYZHPLHOIMYBJI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 402.31, ALogP 5.86, HBA 5, HBD 2, PSA 66.49, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1C
InChIKey: MIPWAABDGPOHJQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Activity at rat mGluR4 receptor expressed in HEK293 cells assessed as effect on thallium flux
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 242.28, ALogP 2.65, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc3cc(C(=O)Nc4ccccc4OC)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: VAWCTEFOFOYPQA-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.55, ALogP 7.12, HBA 6, HBD 2, PSA 77.41, QED 0.22
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccccn1
InChIKey: QFORJOQLCRHFAV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: PVSOSEFQZZHTGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: OGIFZSUIVPCFBC-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.49, ALogP 4.06, HBA 6, HBD 3, PSA 127.31, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccno1
InChIKey: UUHVRJUKMHUDDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 257.08, ALogP 3.23, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1
InChIKey: RWENIGNIQPVFGL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 > 29907 nM (pChEMBL 4.52400016784668)
Descriptors: MW 477.55, ALogP 3.11, HBA 8, HBD 2, PSA 107.37, QED 0.3
Compound (SMILES): Cc1ccc(CCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)o1
InChIKey: CLEYUUPWDKQMML-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.31, ALogP 5.51, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): COc1ccc2c(c1)CC[C@]13CN(C)C[C@H]1CC[C@@H]23
InChIKey: JYKIJLKCUNQHFV-COXVUDFISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cl.O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1
InChIKey: ZCNKPALYFZNAFQ-ZCDMFCAKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human cloned kappa opioid receptor expressed in CHO cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425.57, ALogP 2.62, HBA 6, HBD 2, PSA 70.63, QED 0.75
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)C2
InChIKey: POGMNGBOVVGHGD-RBBKRZOGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 470.6, ALogP 1.86, HBA 6, HBD 3, PSA 103.67, QED 0.47
Compound (SMILES): CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: MMWVEAWQNYFYOU-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.46, ALogP 4.14, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: TWIZVLLSPWGXFD-IRLDBZIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.46, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: AVRQZFFARCUFNZ-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 345.49, ALogP 4.54, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CC1CCCN1CCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIKey: VLJYRARAGISBAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 516.3, ALogP 5.11, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): COc1cccc(Cn2c(Nc3ccc(S(N)(=O)=O)cc3)nc3cc(C(N)=O)ccc32)c1OC
InChIKey: RPCHBCSSYSNRNY-UHFFFAOYSA-N
Target: Kinesin heavy chain isoform 5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12840
Assay: Inhibition of nKHC
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.53, ALogP 2.59, HBA 8, HBD 3, PSA 151.56, QED 0.35
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(Br)ccc4c3)[C@H]2C1
InChIKey: FJTFXYXTBVCQSP-PBHICJAKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.26, ALogP 3.74, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: LBKCSOUMADYGHM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 394.45, ALogP 2.2, HBA 6, HBD 2, PSA 105.17, QED 0.53
Compound (SMILES): CCCCOc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: HZTQDRLCDGHQSA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.53, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.32
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WVAIZSKMOMDPIT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.42, ALogP 2.32, HBA 6, HBD 2, PSA 105.17, QED 0.54
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1
InChIKey: KJDPTHLLJDQIMT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 398.51, ALogP 2.81, HBA 6, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): NCc1ccc(-c2cccs2)cc1
InChIKey: YKNLMMDEWQZCLJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 189.28, ALogP 2.87, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): Fc1ccc2[nH]ccc2c1
InChIKey: ODFFPRGJZRXNHZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: HHNBSZFQIIWTAP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human recombinant IMPDH2 expressed in Escherichia coli guaB assessed as NADH production by fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.74, ALogP 3.75, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cccc(N3CCCC3)c2)o1
InChIKey: OIZAATYLDAIHIC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 349.39, ALogP 3.17, HBA 6, HBD 2, PSA 97.28, QED 0.7
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2nnc(-c3ccccc3N)o2)c1
InChIKey: ANWCCOIQPJIQLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.37, ALogP 2.27, HBA 7, HBD 2, PSA 112.5, QED 0.65
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cc(-c3cccs3)[nH]n2)o1
InChIKey: LEPMBCXBWPDXHG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 3.02, HBA 7, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.45, ALogP 5.06, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n[nH]1
InChIKey: INFAZCALLSRXIC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta release
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.87, ALogP 3.85, HBA 3, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: XCILVOURWDGPPK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: MHUVBEVSTPEVTL-OLFWVHGBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1021.28
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-OFRSTLCMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1334.64
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIKey: LHBBUGLYVFZUTH-GXVHRJHYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.73, ALogP 4.75, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): c1ccc(-c2ccccc2OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: ORQNDGDHUCGODU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.46, ALogP 4.87, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COCc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MNNAJXPKIBKJNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to adenosine A2B receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.36, ALogP 1.79, HBA 7, HBD 2, PSA 116.16, QED 0.7
Compound (SMILES): CCc1ccc(OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: QHSQRSCEVZFFIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1ccc(OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: UPHOWEAWENOKEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.45, ALogP 3.92, HBA 4, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1ccc(Cl)c(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: MNXBENJELVJIHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Cc1ccnc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)c1
InChIKey: PWCRFPCCCWITCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressed in HEK293 cells
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc2c(c(Cl)n1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: VSCNEMQPXDDNNG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.45
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BWGKFZUZSRUEHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.47, ALogP 4.44, HBA 2, HBD 2, PSA 51.89, QED 0.56
Compound (SMILES): C[C@@H](c1ccccc1)N1CCc2c([nH]c3ccc(Br)cc23)-c2c(I)ccnc21
InChIKey: RNRDKPJOTVRDIY-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 544.23, ALogP 6.72, HBA 2, HBD 1, PSA 31.92, QED 0.28
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)C3COc4ccccc4O3)nc(N)c2cc1OC
InChIKey: NXJYLDGTQWINTD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 509.61, ALogP 3.52, HBA 9, HBD 1, PSA 112.27, QED 0.39
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-CNIOWBRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CC=C(c2c[nH]c4ccccc24)CC1)O3
InChIKey: UIMJQPQEOBBSKO-IBGZPJMESA-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 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.51, ALogP 4.95, HBA 4, HBD 1, PSA 50.38, QED 0.52
Compound (SMILES): CC(c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XLMIFHQZWDWQTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 < 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 385.3, ALogP 5.37, HBA 4, HBD 0, PSA 44.85, QED 0.59
Compound (SMILES): CC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1Cl
InChIKey: ORZUZXZETYSZTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain (205-448) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 572.94, ALogP 9.16, HBA 3, HBD 0, PSA 35.01, QED 0.19
Compound (SMILES): CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: ZYFTUIURWQWFKQ-QIAGQCQHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of PPARgamma
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 325.45, ALogP 5.49, HBA 3, HBD 1, PSA 80.44, QED 0.19
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: AMBOYCWPKZEJFM-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.24, ALogP 1.45, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(F)c(Cl)c1
InChIKey: QOQUTGPQLQCUSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: JZHYUFZRYZRTGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.41, ALogP 2.82, HBA 3, HBD 0, PSA 50.58, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(CN)C1
InChIKey: RCMLOOJGYJFCJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Competitive inhibition of human CHK2 using ATP as substrate by DELFIA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.34, ALogP 0.3, HBA 7, HBD 2, PSA 106.36, QED 0.78
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)c(Cl)c1
InChIKey: OJGCUCNESMAFSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.31, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)cc1
InChIKey: GJGAZYGASNPFFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MXYCIYIEDBDHNI-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.41, ALogP 4.64, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CC1CCCCN1CCN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: ILLQMENNVJLGMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1Cl
InChIKey: CDHZBYRRAMLTLK-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.75, ALogP 5.16, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N(C)C)cc1Cl
InChIKey: IOMVGKPBOKVCRI-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.93, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: HYGRWPFOTXXMNB-XPWFQUROSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NAD kinase by modified HPLC based assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 564.61, ALogP -1.55, HBA 18, HBD 6, PSA 238.62, QED 0.11
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: XCFYBTAPNKJBFG-MHARETSRSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK by HPLC analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 722.4, ALogP -0.02, HBA 18, HBD 6, PSA 238.62, QED 0.08
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1F
InChIKey: RJHPFQXASHHUEK-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.51, ALogP 3.72, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1Cl
InChIKey: VMVKIHDYEAVBLX-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.99, ALogP 4.26, HBA 5, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OCCN(C)C)cc1Cl
InChIKey: YARQGMNXAANHIE-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.98, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human geranylgeranyl diphosphate synthase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(O)cc21
InChIKey: PPUVNTBWWLDXLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.8, ALogP 2.34, HBA 8, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XEUJIKABFNCODT-KCDITZHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of GST-tagged human SHP1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 540.79, ALogP 8.53, HBA 3, HBD 1, PSA 63.08, QED 0.37
Compound (SMILES): COC(=O)[C@]1(O)Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@H]1O)C(=O)NC4=O
InChIKey: DMECWJSRBVZTGX-DXPJPUQTSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap70-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.45, ALogP 2.06, HBA 8, HBD 3, PSA 122.79, QED 0.26
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2ncon2)CC1
InChIKey: VWTOOZUTLQWOPP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): Nc1cnc2ccn(S(=O)(=O)c3cccc4nonc34)c2c1
InChIKey: CLCQRCXCSJSVKF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human A549 cells after 1 hr
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.31, ALogP 1.39, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): CCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: VFIJPYCEACRORO-XFULWGLBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 295.38, ALogP 3.55, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: KXSRKQVGOXLZPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.55, ALogP 5.48, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)C(C)Sc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIKey: SSICYFCGLBBCKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.6, ALogP 5.43, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)ncn23)CC1
InChIKey: KOFYUIUZURNMRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)[C@@H](C)c2ccccc2OC)=CC1=O)[C@H](C)c1ccccc1OC
InChIKey: XVOJAMVHTPQUCR-MEKGRNQZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated 20 mins before substrate addition by Ellman method
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 660.94, ALogP 7.39, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: QJVAZVIZFQCHAQ-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.87, ALogP 2.18, HBA 5, HBD 2, PSA 99.81, QED 0.71
Compound (SMILES): Clc1nccc2c(CN3CCN(c4ccccc4)CC3)c[nH]c12
InChIKey: CIQQYYDWFNUHDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): CCCn1c(=O)c2[nH]c3cnccc3c2n(CCC)c1=O
InChIKey: JVKLADVBMSHKIA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells by scintillation counting
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.34, ALogP 1.86, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCC[C@H]3C)cc1)C(C)S2(=O)=O
InChIKey: FWYZZPBECMKUCM-GBFLJEJBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 445.58, ALogP 4.24, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCn2ccnc2)c2ccc(Br)cc12
InChIKey: WAHJVVBFOFEHSE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.37, ALogP 4.07, HBA 7, HBD 1, PSA 86.74, QED 0.35
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2.[Br-]
InChIKey: RAJBLHVEYWFZKO-SUXARLGOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 434.6, ALogP 5.03, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
InChIKey: YFMPQZSMJXCXNI-IJADKNTHSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 470.59, ALogP 4.52, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C1N(CCN2C[C@H]3CC[C@@H]2C3)CCN1c1cccc(Cl)c1
InChIKey: KUXKOTSZBCHRDY-DZGCQCFKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.84, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C(Cn1cc2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: MHUJTUBBBKNXQM-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.5, ALogP 3.16, HBA 5, HBD 3, PSA 105.12, QED 0.43
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(OC(F)(F)F)c3)s2)cc1OCCO
InChIKey: BUEJIUWXQCAQJO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.45, ALogP 4.26, HBA 7, HBD 2, PSA 89.91, QED 0.49
Compound (SMILES): O=C1N(CCN2C[C@@H]3CC[C@H]2Cc2ccccc2C3)CCN1c1cccc(Cl)c1
InChIKey: IMFBORACXDJQCD-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 409.96, ALogP 4.46, HBA 2, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC12CC(=O)Nc3cccc(c31)N(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)Nc3ncccc31)C2
InChIKey: FBXYVANIRBOGJQ-CPRJBALCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay in presence of 50% human serum
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 479.54, ALogP 3.13, HBA 5, HBD 3, PSA 103.43, QED 0.54
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VQZVHCZFLVUVMO-KHEMJLMASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.29, ALogP 2.65, HBA 4, HBD 1, PSA 56.73, QED 0.42
Compound (SMILES): O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2
InChIKey: RXLOZRCLQMJJLC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells
Measurement: IC50 > 6480 nM (pChEMBL 5.188000202178955)
Descriptors: MW 325.21, ALogP 2.73, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O
InChIKey: YNVAHBUBGBLIEY-WGDLNXRISA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C1N(CCN2CCCc3sccc3C2)CCN1c1cccc(Cl)c1
InChIKey: KAEBDVFJWYJWBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.93, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2CC[C@]13CCN(CCN1CCN(c4cccc(Cl)c4)C1=O)C3C2
InChIKey: BLMDJHOZZKURJN-ZDUIXAHXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.96, ALogP 4.48, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)cc1
InChIKey: VLOIKNXQTLFVIH-OKDJAKQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.55, ALogP 4.39, HBA 2, HBD 0, PSA 26.79, QED 0.74