lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 expressed in CHO cells using [125I]iodosulpiride 
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells using [3H]rauwolscine
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Binding affinity towards peroxisome proliferator activated receptor alpha (murinePPAR alpha)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-4-DAMP from human muscarinic M3 receptor expressed in BHK-21 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor (ER) alpha of MCF-7 cell cytosol incubated with 2 nM [3H]estradiol; Agonist
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from serotonin transporter of rat brain
Measurement: Ki = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-QWHCGFSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity serotonin uptake into rat synaptosomes using [3H]5-HT
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XKWCTHKJQNUFOQ-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 by radioligand displacement assay
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 4271.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): Cc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: WLFCMWZKAJJZMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1ccccc1C1(C#N)CCN(CCCNC(=O)C(c2ccc(F)c(F)c2)C(C)C)CC1
InChIKey: HTUPLSKAYCKZRG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1D adrenergic receptor.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.58, ALogP 5.08, HBA 3, HBD 1, PSA 56.13, QED 0.57
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28037
Assay: Displacement of [3H]1,25-(OH)2D3 from bovine thymus vitamin D receptor
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 39)
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase type 4A (PDE4A).
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibitory activity against PDE8A by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 13424.6 nM (pChEMBL 4.869999885559082)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in rat liver.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WTYYPLSFICPDGL-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 1, PSA 58.18, QED 0.5
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells assessed as slope of fluorescent signal by FluxOR fluorescent dye based assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Binding constant for AMPK-alpha1 kinase domain
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): NC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RDOIQAHITMMDAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN(C3)C2
InChIKey: LBXVOPLYLDLZEV-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity towards 5-hydroxytryptamine 3 receptor using [3H]GR-65630 as the radioligand in male rat cortical tissue 
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.83, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChIKey: JBMKAUGHUNFTOL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity human Dopamine receptor D3 expressed in CHO cells using [125I]iodosulpiride
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Alpha-2B adrenergic receptor agonistic potency as inhibition of forskolin-stimulated cyclic adenosine monophosphate synthesis
Measurement: EC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-alpha (PPAR alpha)
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-4-DAMP from human muscarinic M4 receptor expressed in BHK-21 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Antiproliferative activity against MDR human HL60R cell line
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]NE from Norepinephrine transporter of rat brain
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XKWCTHKJQNUFOQ-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to human neuropeptide Y receptor type 1 by radioligand displacement assay
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 4271.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human THP1 cells assessed as increase in 25-hydroxyvitamin D-24-hydroxylase mRNA expression by RT-PCR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 13)
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human Phosphodiesterase 4B
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in HEK293 cells using 7-ethoxy-methyloxy-3-cyanocoumarin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibitory activity against PDE8B by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-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 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets.
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WTYYPLSFICPDGL-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 369.21 nM (pChEMBL 6.433000087738037)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of Kv7.2/Kv7.3 channel (unknown origin) expressed in CHO cells at + 80 mV assessed as leftward shift change in half activation potential measured after 24 hrs by whole cell patch clamp based electrophysiological method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): NC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-QMMMGPOBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RDOIQAHITMMDAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChIKey: JBMKAUGHUNFTOL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity against guinea pig H1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) cells using [3H]- prazosin
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-4-DAMP from human muscarinic M5 receptor expressed in BHK-21 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XKWCTHKJQNUFOQ-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to human neuropeptide Y receptor type 2 by radioligand displacement assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4271.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Activation of VDR in human THP1 cells assessed as increase in cathelicidin antimicrobial peptide mRNA expression by RT-PCR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 78)
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Evaluated in vitro for its inhibitory activity on unpurified recombinant Phosphodiesterase 4C
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibitory activity against PDE9 by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-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 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WTYYPLSFICPDGL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at human KCNQ4 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Binding constant for STK16 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): NC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-QMMMGPOBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
InChIKey: LWAFSWPYPHEXKX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 1.7, HBA 4, HBD 3, PSA 70.59, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: RDOIQAHITMMDAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
InChIKey: JBMKAUGHUNFTOL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75
Compound (SMILES): Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
InChIKey: QJQORSLQNXDVGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat Adenosine A1 receptor
Measurement: Ki < 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.28, ALogP 1.58, HBA 2, HBD 4, PSA 77.01, QED 0.43
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Alpha-2C adrenergic receptor agonistic potency as inhibition of forskolin-stimulated cyclic adenosine monophosphate synthesis
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 292.14, ALogP 1.76, HBA 5, HBD 2, PSA 62.2, QED 0.84
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human PPARalpha by GST pull down assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.81, ALogP 3.67, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIKey: JNNOSTQEZICQQP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor Y381A mutant expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XKWCTHKJQNUFOQ-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to human neuropeptide Y receptor type 1 by radioligand displacement assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 4271.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: GMRQFYUYWCNGIN-NKMMMXOESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at VDR in rat osteosarcoma cells assessed as induction of 24-hydroxylase reporter gene transcription by luciferase reporter gene assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): Cc1cc(C(=O)Nc2cccn([C@@H](Cc3ccc(F)c(F)c3)C(=O)N[C@H](/C=C/C(=O)OC(C)C)C[C@@H]3CCNC3=O)c2=O)no1
InChIKey: IDEQIHVMYCERBI-QNSPMPMTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: antirhinoviral activity against HRV Protease 3CP (serotype 11)
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 625.63, ALogP 2.98, HBA 9, HBD 3, PSA 161.63, QED 0.2
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChIKey: RRRUXBQSQLKHEL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibitory activity on unpurified recombinant Phosphodiesterase 4D
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 188.18, ALogP 1.72, HBA 3, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CCCCCC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibitory activity against PDE10 by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
InChIKey: XCGYUJZMCCFSRP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.34, ALogP 1.81, HBA 5, HBD 3, PSA 87.43, QED 0.56
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-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 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from early postmortem human donors.
Measurement: Ki > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 449.55, ALogP 3.18, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CSCC[C@H](N)C(=O)O
InChIKey: FFEARJCKVFRZRR-BYPYZUCNSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 149.21, ALogP 0.15, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-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 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 289.55, ALogP 5.14, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): O=C1C=CC(=O)c2c(O)cccc21
InChIKey: KQPYUDDGWXQXHS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
InChIKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Agonist activity at human KCNQ5 expressed in CHOK1 cells by whole cell patch clamp assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00537
Assay: Binding constant for PCTK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): NC[C@H](O)c1cc(O)c(O)cc1F
InChIKey: SBUQBFTXTZSRMH-QMMMGPOBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.17, ALogP 0.23, HBA 4, HBD 4, PSA 86.71, QED 0.5