lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[N+](CC)(CC)CC.[Cl-]
InChIKey: YMBCJWGVCUEGHA-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KKPUXQRFWHNBLA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIKey: TYMABNNERDVXID-DLYFRVTGSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 59999.8 nM (pChEMBL 4.21999979019165)
Descriptors: MW 339.42, ALogP 0.7, HBA 5, HBD 3, PSA 104.93, QED 0.4
Compound (SMILES): CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChIKey: FTLDJPRFCGDUFH-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 467.65, ALogP 3.24, HBA 4, HBD 1, PSA 64.09, QED 0.52
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: CWIDSVJPJSNWJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC
InChIKey: JDHKWXHVXJDOJD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat wild type enzyme using malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.51, ALogP 4.39, HBA 8, HBD 2, PSA 112.25, QED 0.42
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand at site 2
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: SQWPOLRABKPQAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in guinea pig brain
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: CRFVEDCLMMPTKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.85, ALogP 3.86, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)C2CCNCC2)cc1
InChIKey: CKNSULFOVOHSDA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro10-dynorphin A[1-11] as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.51, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCCCC2)cc1
InChIKey: YUVBUYRBSQWACN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.51, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CCCCOc1ccc(OCCCN2CCOCC2)cc1
InChIKey: DQKXQSGTHWVTAD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.41, ALogP 2.97, HBA 4, HBD 0, PSA 30.93, QED 0.66
Compound (SMILES): CCCNC(C)(C)COC(=O)c1ccccc1
InChIKey: VXJABHHJLXLNMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11605.4 nM (pChEMBL 4.929999828338623)
Descriptors: MW 235.33, ALogP 2.62, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)c1cc(-c3cccc(C(F)(F)F)c3)nnc1-2
InChIKey: YWTWKPBBWASJFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-B in baboon liver mitochondria
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.3, ALogP 4.38, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Br)cc1
InChIKey: MFENLEFQLPLCJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane.
Measurement: Ki = 30.05 nM (pChEMBL 7.519999980926514)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1cccc(Br)c1
InChIKey: OPZPEBWJFYVOEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter was determined in rat cortical membrane.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: HLVHVEMCPVBESZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.36, ALogP 4.16, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC
InChIKey: BNDYIYYKEIXHNK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 297.31, ALogP 3.1, HBA 6, HBD 2, PSA 76.5, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: SGSNUYVZXCAQRH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [3H]DADLE (Tyr-D-Ala-Gly-Phe-D-Leu) displacement.
Measurement: Ki = 4.85 nM (pChEMBL 8.3100004196167)
Descriptors: MW 351.49, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIKey: QVZCXCJXTMIDME-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.7, ALogP 3.54, HBA 12, HBD 0, PSA 114.46, QED 0.21
Compound (SMILES): CC(=N)NCCCCCC(N)C(=O)O
InChIKey: CQIZIZXOTXHJNR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Tested for inhibition of mouse inducible nitric oxide synthase
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 201.27, ALogP 0.55, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCOCC2)cc1
InChIKey: HXDJHYKSRHALMQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 7000 nM tested
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C(=O)c1ccccc1
InChIKey: HYHFPMWIIOXTBM-JLHYYAGUSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.27, ALogP 2.91, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCCCc1cc2ccccc2c(OCCN(C)C)n1
InChIKey: XNMYNYSCEJBRPZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 272.39, ALogP 3.52, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: YUGZHQHSNYIFLG-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N
InChIKey: CMHHMUWAYWTMGS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.42, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.41
Compound (SMILES): CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
InChIKey: HQFWVSGBVLEQGA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.45, ALogP 3.72, HBA 4, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)(C)NCC2C)cc1
InChIKey: HAILLLUQXQOSOC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)N2CC(C)NCC2(C)C)cc1
InChIKey: YLSDZONXUSTQQM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist potency was measured using GTP gamma-[35S] binding assay
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.6, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: IRVKXZUMTITJIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.53, ALogP 3.51, HBA 4, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VGPQHQDBSBJSAG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 479.84, ALogP 5.46, HBA 3, HBD 2, PSA 51.37, QED 0.44
Compound (SMILES): O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-DQMJNTIXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1
InChIKey: BUVJSGDYMDZIDN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity for rat cortex alpha-1 adrenergic receptor by inhibition of [3H]prazosin binding
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.57, ALogP 3.71, HBA 5, HBD 0, PSA 40.95, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: BOXAYSWQFMJSDX-OEOAZWSVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.05, ALogP 5.42, HBA 5, HBD 1, PSA 91.75, QED 0.46
Compound (SMILES): CC1(C)NC(=O)N(C[C@@H]2CC[C@H](Sc3ccc(-c4ccc(Cl)cc4)cc3)[C@H]2C(=O)O)C1=O
InChIKey: DRINIAFHXKEERM-VDGAXYAQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 472.99, ALogP 4.91, HBA 4, HBD 2, PSA 86.71, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXIUEWMOHLWPSR-MZBJOSPHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 520.05, ALogP 6.06, HBA 4, HBD 1, PSA 74.68, QED 0.37
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: HXQRIHGYIOARQJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.31, ALogP 3.36, HBA 4, HBD 0, PSA 52.08, QED 0.57
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: YRGWQUSTRJHRQE-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ovary (CHO) cells expressing the cloned human beta-2 receptor.
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 640.71, ALogP 6.44, HBA 8, HBD 3, PSA 113.44, QED 0.13
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(F)cc3)cc21
InChIKey: KJRCGYXGPCNOKZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 276.27, ALogP 3.49, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(O)cc3)cc21
InChIKey: NPDCPMSDPKIAFG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: ZHUJMSMQIPIPTF-IBURTVSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 569.66, ALogP 0.23, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1
InChIKey: WHXNJTORMHZUJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.86, ALogP 4.44, HBA 3, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-LVNBQDLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21
InChIKey: ORLUBUYLVCUFDE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.28, ALogP 3.36, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2c(=O)nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QOOGIVWLICWQOB-HARLFGEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508, ALogP 4.45, HBA 7, HBD 1, PSA 93.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3ccccn3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SPHCUXPEUQITEV-HARLFGEKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 479.99, ALogP 5.09, HBA 6, HBD 1, PSA 76.6, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: HIYYLOFJQXHPRU-OPXMRZJTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.57, ALogP 4.6, HBA 7, HBD 1, PSA 108.87, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: UROHLDAMBMAOKL-DPSWKAHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 514.63, ALogP 5.34, HBA 8, HBD 1, PSA 97.97, QED 0.33
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2nccs2)cc1
InChIKey: KZZHUKUOPGQIRQ-YSSFQJQWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 464.57, ALogP 4.19, HBA 8, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: DAAIDRXNEKWJIQ-LQGLAIQGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.65, ALogP 5.45, HBA 7, HBD 1, PSA 85.08, QED 0.34
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IDKKXCKXGPPWMS-MZBJOSPHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 520.05, ALogP 5.57, HBA 6, HBD 1, PSA 85.08, QED 0.33
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CCNC(=O)c1ccsc1
InChIKey: AVUSYTRJVKZPGP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity of compound was determined against Opioid receptor delta 1 from a native receptor in guinea pig
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.51, ALogP 4.36, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccncc2)cc1
InChIKey: LAXIFXUCVNKYRQ-TZYHBYERSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 458.54, ALogP 4.13, HBA 7, HBD 1, PSA 97.97, QED 0.46
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: QKYPFBUZQDJQHX-NWVWQQAFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492, ALogP 5.38, HBA 6, HBD 1, PSA 85.08, QED 0.39
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NOCFVGZKPITVEY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 480.98, ALogP 4.42, HBA 7, HBD 2, PSA 97.11, QED 0.22
Compound (SMILES): Fc1cc2c(c(OCCNCCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: REHCIQBRDJQQIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.44, ALogP 4.37, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): Fc1cc2c(c(OCCNCCc3c[nH]c4ccc(F)cc34)c1)OCCC2
InChIKey: DUTGEQMBAUMVEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 372.42, ALogP 3.98, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2c(c1)OCCO2
InChIKey: ALJJNAMKZDVVQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against 5-HT 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.41, ALogP 3.82, HBA 4, HBD 2, PSA 55.51, QED 0.58
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4c3OCCO4)c2c1
InChIKey: KHNYULBQTPNFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 370.42, ALogP 3.68, HBA 4, HBD 2, PSA 55.51, QED 0.59
Compound (SMILES): Fc1cc(OCCNCCCc2c[nH]c3ccc(F)cc23)c2occc2c1
InChIKey: XWCDDZAVVYXKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO cells expressing human 5-hydroxytryptamine 1A receptor
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 370.4, ALogP 4.79, HBA 3, HBD 2, PSA 50.19, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4ncccc34)c2c1
InChIKey: FKQLIZKVHZDRRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 363.44, ALogP 4.46, HBA 3, HBD 2, PSA 49.94, QED 0.45
Compound (SMILES): Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: ZIZCWUNKNLIXMX-WEVVVXLNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.3, ALogP 4.11, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IYWLZQLIFMUDCK-MZBJOSPHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 552.05, ALogP 4.25, HBA 7, HBD 1, PSA 119.22, QED 0.35
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: FSFVECJWHSGENK-MZBJOSPHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 535.59, ALogP 4.23, HBA 5, HBD 1, PSA 108.82, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AKWUAHDLDRSRDC-MZBJOSPHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 552.05, ALogP 4.74, HBA 5, HBD 1, PSA 108.82, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFCFGMLOBSUCSN-NWVWQQAFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524, ALogP 4.07, HBA 7, HBD 1, PSA 119.22, QED 0.4
Compound (SMILES): CSc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: FWGPCZGIMGDSOM-APTRMMRNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519.65, ALogP 4.52, HBA 8, HBD 1, PSA 93.67, QED 0.36
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCCOc3cccc4nccnc34)c2c1
InChIKey: VWAVMVBNSJOHSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 364.42, ALogP 3.85, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1O
InChIKey: OMYMRCXOJJZYKE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.28, ALogP 1.56, HBA 3, HBD 3, PSA 74.35, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4c(=O)nc5ccccn5c4=O)[C@@H]3C(=O)O)cc2)cc1
InChIKey: GQVFUZHQNCWOMM-SSPYTLHUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.56, ALogP 3.67, HBA 8, HBD 1, PSA 117.46, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nc3n(c2=O)CCCCC3)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XJZZRJAENCZOAK-APTRMMRNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 498.05, ALogP 5.36, HBA 6, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3ccsc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IHWAKJKUYYZNCF-NDXORKPFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 500.05, ALogP 5.63, HBA 6, HBD 3, PSA 81.67, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIKey: DZFFLJXATZFATL-MZBJOSPHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 503.6, ALogP 5.54, HBA 4, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccccc2)cc1
InChIKey: UVAFSUYDCCCUTO-HRNNMHKYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 485.61, ALogP 5.4, HBA 4, HBD 1, PSA 74.68, QED 0.43
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1Sc1ccc(-c2ccccc2)cc1
InChIKey: CXRYZROMBCZZFO-IGKWTDBASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 457.55, ALogP 5.22, HBA 4, HBD 1, PSA 74.68, QED 0.51
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCc1ccc(-c2ccccc2)cc1
InChIKey: BHBDAWJEKOCFGP-TUSQITKMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 471.58, ALogP 5.36, HBA 4, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): COc1ccccc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: ZYYXVOLNZWMYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 342.41, ALogP 3.92, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](CN2NNc3[nH]cnc3C2=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JIIMVBXHLBKVOM-SNRMKQJTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 483.98, ALogP 4.29, HBA 6, HBD 4, PSA 110.35, QED 0.41
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1ccccc1
InChIKey: RLGKSXCGHMXELQ-ZRDIBKRKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.3, ALogP 4.41, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(-c2c[nH]nn2)cc1
InChIKey: CJLBNTMKOCAXSY-GKCIPKSASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP13)
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 448.51, ALogP 2.85, HBA 8, HBD 2, PSA 126.65, QED 0.46
Compound (SMILES): COc1ccc(F)cc1OCCNCCc1c[nH]c2ccccc12
InChIKey: PDGNKMACWXAEOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition concentration against 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.39, ALogP 3.53, HBA 3, HBD 2, PSA 46.28, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: RKZSNTNMEFVBDT-MRVPVSSYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 203.25, ALogP 0.47, HBA 3, HBD 2, PSA 49.82, QED 0.71
Compound (SMILES): COc1ccc(F)cc1OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: JVZKOTRMFQSGLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP as radioligand in CHO cells
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 360.4, ALogP 4.06, HBA 3, HBD 2, PSA 46.28, QED 0.57
Compound (SMILES): CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: IOTXSIGGFRQYKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.45, ALogP 5.28, HBA 5, HBD 3, PSA 78.51, QED 0.44
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: BPJBSDPXZNRLRE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.98, ALogP 5.3, HBA 3, HBD 2, PSA 60.49, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C
InChIKey: SAQMCVDGOIRQTC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of human dopamine D5 receptor
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 320.44, ALogP 3.5, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): N=C(N)c1ccc(N)cc1
InChIKey: WPANETAWYGDRLL-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl
InChIKey: FEKRWNWZMOSVBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1O
InChIKey: GNIOLAMZAQTKDQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human tissue plasminogen activator
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 343.39, ALogP 4.2, HBA 3, HBD 5, PSA 106.12, QED 0.28
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: FLRKSGDCJCTWFD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: PYCHFYLMMMZMSJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig.
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 1, PSA 44.7, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1Cl
InChIKey: JBNZKLCCRJJSKQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human tissue plasminogen activator
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 361.83, ALogP 5.14, HBA 2, HBD 4, PSA 85.89, QED 0.3
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(Cl)cc1
InChIKey: JOQGMEWJGYYNAI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 452.39, ALogP 5.47, HBA 3, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)cn2Cc1ccccc1
InChIKey: XYVUDAYNSCLZJK-QFIPXVFZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against isolated Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.57, ALogP 3.2, HBA 7, HBD 4, PSA 160.43, QED 0.24
Compound (SMILES): Cc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: QRPASZARTYLGAR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human tissue plasminogen activator
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 341.41, ALogP 4.8, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OCC
InChIKey: IMZBSZFOSHTOBQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against (F16BP) Fructose-1,6-bisphosphatase in rat wild type enzyme using malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 5.6, HBA 7, HBD 1, PSA 69.16, QED 0.43
Compound (SMILES): Cc1nc(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c12
InChIKey: FICRNCFTTZHHPO-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory concentration against isolated Thymidylate synthase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.45, ALogP 1.68, HBA 6, HBD 5, PSA 171.29, QED 0.34
Compound (SMILES): COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: FSCCYDSFQBJKGI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human tissue plasminogen activator
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 4.5, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F
InChIKey: NKADRYHVDUCFQU-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested for inhibition of human tissue plasminogen activator
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 345.38, ALogP 4.63, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1
InChIKey: IJHNSHDBIRRJRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
InChIKey: MREBEPTUUMTTIA-PCLIKHOPSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.96, ALogP 3.23, HBA 6, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: AESATWJIMVTHFR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig.
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: YGQAUDOSACJSSX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 32.73 nM (pChEMBL 7.489999771118164)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCNC(C)C(=O)Nc1ccccc1C
InChIKey: MVFGUOIZUNYYSO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.32, ALogP 2.32, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: ZAQLTGAFVMGUMB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter
Measurement: Ki = 41.22 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC[N+](CC)(CC)CC.[Cl-]
InChIKey: YMBCJWGVCUEGHA-UHFFFAOYSA-M
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KKPUXQRFWHNBLA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N
InChIKey: KCLANYCVBBTKTO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.39, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.56
Compound (SMILES): CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIKey: TYMABNNERDVXID-DLYFRVTGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 36999.9 nM (pChEMBL 4.429999828338623)
Descriptors: MW 339.42, ALogP 0.7, HBA 5, HBD 3, PSA 104.93, QED 0.4
Compound (SMILES): CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
InChIKey: FTLDJPRFCGDUFH-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.65, ALogP 3.24, HBA 4, HBD 1, PSA 64.09, QED 0.52
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
InChIKey: CWIDSVJPJSNWJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand in guinea pig brain
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.93, ALogP 4.96, HBA 3, HBD 1, PSA 44.7, QED 0.62
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C/c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-PTGBLXJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6