lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
InChIKey: UZPNDQMXOWZSMG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 431.53, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCCc2ccccc2)CC(=O)NO)cc1OC
InChIKey: WDJVSROJMOYUQL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against recombinant matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 3.15, HBA 6, HBD 2, PSA 101.93, QED 0.33
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
InChIKey: ONMIMCVGCGOVHM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1B adrenergic receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards Alpha-1A adrenergic receptor in bovine brain using [3H]-prazosin as radioligand
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.16, ALogP 1.33, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: FCCDGLDMUDUABZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-3.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.44, ALogP 2.37, HBA 5, HBD 2, PSA 92.7, QED 0.55
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: Activation of human Kv7.4 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SJEBAWHUJDUKQK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D 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: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 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: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
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: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 = 336 nM (pChEMBL 6.46999979019165)
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: 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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against rat 5-hydroxytryptamine 3 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): Nc1ccc(-c2ccccc2)cc1
InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 169.23, ALogP 2.94, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CNC(=N)NC(=O)Nc1c(C)cccc1C
InChIKey: RRHJHSBDJDZUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 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): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: WIVOLWKUZIBRAF-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542.58, ALogP 4.53, HBA 4, HBD 1, PSA 76.44, QED 0.41
Compound (SMILES): C=CCc1ccc(O)c(OC)c1
InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 164.2, ALogP 2.13, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity for Human PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Agonist activity at human muscarinic M5 receptor expressed in BHK-21 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: KAXNWVHHUKHNDK-JOCHJYFZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 535.57, ALogP 3.92, HBA 5, HBD 2, PSA 109.02, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: GDHNBPHYVRHYCC-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to recombinant N-terminal hexa-histidine tagged TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as quenching of intrinsic tryptophan fluorescence by measuring apparent dissociation constant incubated for 60 mins by fluorescence based analysis
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3F)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: RLMGUPUESXPDFJ-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 528.55, ALogP 4.18, HBA 4, HBD 2, PSA 85.23, QED 0.42
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: LEVRYVCMBBJQLU-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 549.6, ALogP 4.26, HBA 5, HBD 1, PSA 100.23, QED 0.52
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: Inhibition of rat brain DAT assessed as reduction of [3H]-DA re-uptake preincubated for 30 mins followed by [3H]-DA addition measured after 5 mins by scintillation counting
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
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: Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 4271.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-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 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: RQTZTSPFFYDZKA-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.56, ALogP 4.24, HBA 4, HBD 2, PSA 85.23, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1
InChIKey: FKKPXTRMLVLGJG-JOCHJYFZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.55, ALogP 4.37, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: XZCRJQBSQFTGQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.27, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: WLFCMWZKAJJZMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.73
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: Agonist activity at human VDR in HEK293 cells assessed as induction of transcriptional transactivation after 24 hrs by mouse osteopontin luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(C#N)(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: PEDXQUUSXXYPJU-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 524.59, ALogP 4.39, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3C#N)CC2)[C@@H](c2ccc(F)c(F)c2)CC(=O)N1C
InChIKey: DLMPCEBSXNLTAT-XMMPIXPASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Selectivity screen against human Histamine H1 receptor
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.59, ALogP 4.58, HBA 4, HBD 1, PSA 76.44, QED 0.54
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 16)
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
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: Inhibition of human recombinant PDE4C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.26, ALogP 4.97, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1
InChIKey: UBQFBYMIHFXWBF-YTCPBCGMSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 703.8, ALogP 2.84, HBA 7, HBD 7, PSA 220.78, QED 0.08
Compound (SMILES): CC1=CC(=O)c2c(O)cccc2C1=O
InChIKey: VCMMXZQDRFWYSE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
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: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D 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: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 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): CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIKey: LPUDGHQMOAHMMF-JBACZVJFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 584.69, ALogP 0.32, HBA 8, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-IFMALSPDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2O1
InChIKey: DASDCIRXSWKVTA-RBBKRZOGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 419.52, ALogP 4.66, HBA 5, HBD 1, PSA 48.95, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: BJGAWQMDTQOSCU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.55, ALogP 5.07, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO 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): COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 2.91, HBA 4, HBD 2, PSA 90.07, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
InChIKey: UZPNDQMXOWZSMG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 431.53, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9171.83 nM (pChEMBL 5.038000106811523)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
InChIKey: ONMIMCVGCGOVHM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards Alpha-1B adrenergic receptor hamster smooth muscle using [3H]prazosin as radioligand
Measurement: Ki = 51.38 nM (pChEMBL 7.289999961853027)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
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: Activation of human Kv7.5 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.34, ALogP 3.59, HBA 4, HBD 3, PSA 76.38, QED 0.74
Compound (SMILES): CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: SJEBAWHUJDUKQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.65
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 tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding constant for TLK2 kinase domain
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
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: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
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: 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 = 1258.9 nM (pChEMBL 5.900000095367432)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity for 5-hydroxytryptamine 4 receptor in rat was determined by rat tunica muscularis mucosae assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
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: 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 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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against rat 5-hydroxytryptamine 4 receptor
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
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: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards 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): C=CCc1ccc(O)c(OC)c1
InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human PMNL 5-LOX using arachidonic acid as substrate after 5 mins by HPLC method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 164.2, ALogP 2.13, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2nccnc12
InChIKey: XYLJNLCSTIOKRM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimulated synthesis of cyclic adenosine monophosphate
Measurement: EC50 = 0.6166 nM (pChEMBL 9.210000038146973)
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: Agonist activity for Human PPAR delta receptor in transcriptional activation assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-AFDX-384 from human muscarinic M2 receptor expressed in CHO-K1 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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: Aryl hydrocarbon receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02747
Assay: Binding affinity for aryl hydrocarbon receptor (AhR) of rabbit liver cytosol incubated with 0.2 nM [3H]-TCDD; Antagonist
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
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: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki = 315 nM (pChEMBL 6.5)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Ability to inhibit high affinity uptake of norepinephrine transporter into the nerve endings of rat synaptosomes using [3H]NE radioligand
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
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: Displacement of [125I]Peptide YY from neuropeptide Y receptor type 1 in human SK-N-MC cells after 60 mins
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 4271.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: UVSMNLNDYGZFPF-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 273.25, ALogP -0.33, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): COc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: XZCRJQBSQFTGQO-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 32868 nM (pChEMBL 4.480000019073486)
Descriptors: MW 239.27, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: WLFCMWZKAJJZMR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of binding of [125I]HEAT to cloned human alpha-1B adrenergic receptor.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 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 25)
Measurement: EC50 = 100 nM (pChEMBL 7)
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: Inhibition of human recombinant PDE4D
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay relative to control
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
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: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against PDE5 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: Binding affinity towards 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): CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
InChIKey: LPUDGHQMOAHMMF-JBACZVJFSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 584.69, ALogP 0.32, HBA 8, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@H]1C[C@H](c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIKey: GOTYRUGSSMKFNF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.26, ALogP 0.03, HBA 4, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2S1
InChIKey: JGLLHUJRQIQLNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.59, ALogP 5.37, HBA 5, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1C[C@H](c2ccccc2)c2ccccc2O1
InChIKey: DASDCIRXSWKVTA-RBBKRZOGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.52, ALogP 4.66, HBA 5, HBD 1, PSA 48.95, QED 0.51
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: BJGAWQMDTQOSCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 417.55, ALogP 5.07, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: KSNUCNRMDYJBKT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from human. 
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) 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): COC(=O)Nc1nc2cc([S+]([O-])c3ccccc3)ccc2[nH]1
InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.35, ALogP 2.91, HBA 4, HBD 2, PSA 90.07, QED 0.73
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CC(c2ccccc2)c2ccccc2C1=O
InChIKey: UZPNDQMXOWZSMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.53, ALogP 4.71, HBA 5, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
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: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.31, ALogP -0.96, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): COc1cccc(OC)c1OCCNCCOc1ccccc1Cc1ccccc1
InChIKey: ONMIMCVGCGOVHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine receptor 1A
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 1, PSA 48.95, QED 0.45
Compound (SMILES): COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
InChIKey: UNHGFWKSHHCRHF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards Alpha-1D adrenergic receptor in rat brain using [3H]prazosin as radioligand
Measurement: Ki = 11.76 nM (pChEMBL 7.929999828338623)
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: 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 = 4466.8 nM (pChEMBL 5.349999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at Kv7.2 (unknown origin) assessed as shifting of voltage dependent activation to more negative potentials by SyncroPatch assay
Measurement: EC50 = 4210 nM (pChEMBL 5.380000114440918)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB 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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 13091.8 nM (pChEMBL 4.880000114440918)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Effective concentration required towards 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as the radioligand
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
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: 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 295.73, ALogP -0.06, HBA 5, HBD 2, PSA 118.69, QED 0.75