lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccccc1N1CCNCC1
InChIKey: XJZVCNGBKRTGFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at rat 5-hydroxytryptamine 1A receptor by [3H]WB-4101 displacement.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 218.34, ALogP 2.44, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCNCC1
InChIKey: FBQIUSDQWOLCNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at rat 5-hydroxytryptamine 1A receptor by [3H]WB-4101 displacement.
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 206.29, ALogP 1.49, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 5135 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCNCC1
InChIKey: QJULELIONYLITF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at rat 5-hydroxytryptamine 1A receptor by [3H]WB-4101 displacement.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 220.32, ALogP 1.88, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the reuptake of dopamine in rat corpora striata.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): O=C1CC(c2ccccc2)Oc2ccccc21
InChIKey: ZONYXWQDUYMKFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 224.26, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-IBGZPJMESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2
InChIKey: IAWXTSMHXFRLQR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainate from rat GLUK6 receptor expressed in HEK293 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 230.14, ALogP -1.23, HBA 5, HBD 0, PSA 125.79, QED 0.34
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro inhibition of progesterone production in hamster ovarian tissue
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)CC2=O
InChIKey: VYESEQLQFXUROZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.28, ALogP 3.4, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): COc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: MHXINXPTKUQZKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
InChIKey: VLARUOGDXDTHEH-UHFFFAOYSA-L
Target: G protein-coupled receptor GPR35 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q33BM1
Assay: Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: QCRRNTLOOBOZSX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor assessed as inhibition constant
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 362.47, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.71
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-OZXSUGGESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) overexpressed in human AD293 cells using [21-3H]17alpha-hydroxyl-pregenolone as substrate preincubated for 60 mins followed by substrate addition measured after 4 hrs by Topcount method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2
InChIKey: UOIQMQBKLGFZQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 348.45, ALogP 3.94, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCc2ccccc2-1
InChIKey: YJUIMSHUKZPSNN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 334.42, ALogP 3.55, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DIRVCLHFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The compound was tested for binding affinity against Alpha-1B adrenergic receptor, from human clones.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: In vitro inhibition of dihydrofolate reductase (DHFR) in L1210 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CC[C@@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): c1ccc2cc(CC3=NCCN3)ccc2c1
InChIKey: VIXRKFBKWOHVBR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC[C@@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SRCSBMBYPRHSJZ-XMMPIXPASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.56, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): COC1(C2=NCCN2)COc2ccccc2O1
InChIKey: HQGWKNGAKBPTBX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 234.25, ALogP 0.8, HBA 5, HBD 1, PSA 52.08, QED 0.82
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Affinity of [3H]- substance P towards Tachykinin receptor 1-CHO cell membranes (n=3-8)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 (COX-2) in human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
InChIKey: FHQYJZCJRZHINA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin releasing factor receptor 1 expressed in IMR-32 human neuroblastoma cell.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z418
Assay: Channel blocking activity at human TRESK channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (n=3-8)
Measurement: Ki = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): CC[C@@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WHYVQTNGHLVEHF-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Affinity of [3H]- substance P towards Tachykinin receptor 1-CHO cell membranes (n=3-8)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity at human Alpha-1A adrenergic receptor in CHO cells uby [3H]prazosin (0.25 nM) displacement.
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(C(F)(F)F)ccc12
InChIKey: LNIQRYXSVPXCDJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 375.13, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CC[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-QFIPXVFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Affinity of [125I]NKA towards Tachykinin receptor 2-CHO cell membranes (n=3-8)
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MXNGYQJJYRVGGJ-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.46, ALogP 5.78, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCCO)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: FGYOTBSIZORJPA-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 426.52, ALogP 5.15, HBA 4, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IEDWYQQEMKCMSQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human NK3 receptor expressed in HEK293 cells assessed as inhibition of MePhe7-NKB-induced increase of intracellular calcium level by fluorescent plate-reader analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.39, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): O=P(O)(O)C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: PIBUIEXHVFJHNQ-PMCHYTPCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Affinity of [3H]- substance P towards Tachykinin receptor 1-CHO cell membranes (n=3-8)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by DAMGO and forskolin addition by GloSensor assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C(=O)N1
InChIKey: KIBLABCMQPRMIQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in CHO cells assessed as inhibition of ITAC-stimulated [35S]GTPgammaS binding pretreated 30 mins before ITAC challenge
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.37, ALogP 4.04, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to displace [3H]17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)c1ccccc1I
InChIKey: RYOAAYBGLPHYES-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.17, ALogP 3.56, HBA 4, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](CC)c1ccccc1
InChIKey: RVDBXUCLTPUWIX-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 394.52, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2c(c1)OCO2
InChIKey: LQWGCVIETCFLOP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration to the endothelin A receptor expressed in LtK cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory concentration against estrogen receptor alpha using estrogen response element (ERE) assay.
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc(Cl)ccc12
InChIKey: RUZMMGYEGZJXRA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=c1oc(Nc2cc(Cl)ccc2Cl)nc2ccccc12
InChIKey: ZABGGFDOFFLQFO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.14, ALogP 4.24, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: BLFPEKXTSDYQOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radioligand in rat striatum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.59, ALogP 3.65, HBA 5, HBD 0, PSA 40.95, QED 0.68
Compound (SMILES): c1cncc(OC2CCCNC2)c1
InChIKey: GHJPZQCAVQYABA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 178.23, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): c1cncc(OC2CCNC2)c1
InChIKey: DCWKRPJLVIHGCZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): CC[C@@H](NC(=O)c1c(OCC(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: RJIWGNBRTQFKBW-OAQYLSRUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.5, ALogP 5.25, HBA 4, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CC[C@@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-JOCHJYFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned human Tachykinin receptor 1 (hNK-1) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCCN1CCC2c3cccc(O)c3CCC21
InChIKey: SHOJVFLWKSRVPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CCC2c3c(cccc3OC)CC[C@@H]21
InChIKey: VRRJFCMGNMFNOE-KZUDCZAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C=CCN1CCC2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-WUJWULDRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCOc1ccc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2c1
InChIKey: OYUYFTQOLVQNJA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of contraction of ET-1 induced rabbit femoral artery, which are known to express predominantly ETA receptors
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.48, ALogP 5.3, HBA 7, HBD 1, PSA 88.38, QED 0.39
Compound (SMILES): C=CCN1CCC2c3cccc(O)c3CCC21
InChIKey: MHHLELSXRBTNRD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OC
InChIKey: QXUMYHYMXFAQPE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Potency at Endothelin A receptor was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 475.45, ALogP 4.53, HBA 8, HBD 1, PSA 97.61, QED 0.43
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2ccccc12
InChIKey: ANLDBEZHIRNLQU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.69, ALogP 3.59, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cc([N+](=O)[O-])ccc12
InChIKey: FPVBAAYYWDYGKN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration of compound required to inhibit 50% trypsin derived from bovine pancreas
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.14, ALogP 3.44, HBA 6, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12
InChIKey: MFIHFDWJBWXRFD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Affinity for human endothelin B receptor expressed in CHO-K1 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): Cc1cccc2nc(NC(C)C)oc(=O)c12
InChIKey: KYGGCZMWHBADHK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against human leukocyte elastase (HLE)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 218.26, ALogP 2.32, HBA 4, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): COc1ccc(CN[C@@H](CCCN=C(N)N)C(N)=O)cc1OC
InChIKey: JVPAAHOIVMGKJI-NSHDSACASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 5 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP -0.3, HBA 5, HBD 4, PSA 137.98, QED 0.26
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCc1cc(C(=O)O)ccc1OC(C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: JPPYWKVKLSBQJM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: USHZWXCUJLENMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: RCYZJMHAZBYKMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 674.67, ALogP 6.2, HBA 6, HBD 3, PSA 148.4, QED 0.15
Compound (SMILES): O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21
InChIKey: QAWXEOBACQVHDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 563.5, ALogP 5.39, HBA 6, HBD 2, PSA 114.54, QED 0.18
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-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 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.34, ALogP 2.69, HBA 6, HBD 2, PSA 100.9, QED 0.5
Compound (SMILES): COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIKey: CLRSCKINFSDJJY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 707.51, ALogP 5.9, HBA 7, HBD 4, PSA 172.07, QED 0.07
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
InChIKey: BTAGTGWPDROBMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 685.45, ALogP 6.39, HBA 5, HBD 4, PSA 145.77, QED 0.1
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: SLWJGFJPTJPJCI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 728.37, ALogP 6.88, HBA 5, HBD 4, PSA 145.77, QED 0.09
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AEDZVHIKLJEHDR-OUIFVKKZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Radioligand binding selectivity to human Endothelin B receptor in chinese hamster ovary cells
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.58, ALogP 3.91, HBA 6, HBD 1, PSA 88.54, QED 0.55
Compound (SMILES): CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-OAQYLSRUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: WNNXXNZHCLRWMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.47, ALogP 6.11, HBA 5, HBD 4, PSA 145.77, QED 0.1
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: YJMPYOYPEFGAPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 649.6, ALogP 6.93, HBA 7, HBD 3, PSA 142.7, QED 0.14
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: UTZGYWMRZLQRNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 595.59, ALogP 7.55, HBA 4, HBD 2, PSA 88.24, QED 0.17
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MMOXDQVSZSVDLF-KSNOWIBYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Radioligand binding selectivity to human Endothelin B receptor in chinese hamster ovary cells
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 468.55, ALogP 3.52, HBA 6, HBD 1, PSA 88.54, QED 0.6
Compound (SMILES): CCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: NDHGXDPUEOMCNE-WDJPJFJCSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Radioligand binding selectivity to human Endothelin B receptor in chinese hamster ovary cells
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 454.52, ALogP 3.13, HBA 6, HBD 1, PSA 88.54, QED 0.66
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Antiproliferative activity against human SW620 cells by soft agar assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: QYFIFOCIAJOQNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 625.61, ALogP 7.47, HBA 5, HBD 2, PSA 97.47, QED 0.15
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: DZAZPBQYQDQTEN-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 545.53, ALogP 6.75, HBA 4, HBD 2, PSA 88.24, QED 0.2
Compound (SMILES): Cc1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: SZXQFEXBARNEFM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 740.64, ALogP 7.21, HBA 6, HBD 4, PSA 158.66, QED 0.11
Compound (SMILES): CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: AIVZWVQMNJFOIL-OFAXGOBFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Radioligand binding selectivity to human Endothelin A receptor in chinese hamster ovary cells
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 440.5, ALogP 2.79, HBA 6, HBD 2, PSA 97.33, QED 0.65
Compound (SMILES): N=C(N)c1ccc(N2CCCN(c3ccc(C(=N)N)cc3)CC2)cc1
InChIKey: INGAEVQROKUCFW-UHFFFAOYSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.44, ALogP 1.97, HBA 4, HBD 4, PSA 106.22, QED 0.51
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: BVRYLTBIGIAADD-MRXNPFEDSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Hi5 cells
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 358.39, ALogP 3.33, HBA 6, HBD 2, PSA 100.9, QED 0.48
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO
InChIKey: ARBYGDBJECGMGA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human MDA-MB-453 cells assessed as inhibition of dihydrotestosterone-induced effect by luciferase receptor gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.34, ALogP 2.9, HBA 4, HBD 1, PSA 84.64, QED 0.64
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-MXSCXNJPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1908.54 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=P(O)(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
InChIKey: DIRCLNUEXQQLRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 675.57, ALogP 6.36, HBA 5, HBD 4, PSA 145.77, QED 0.12
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: DIGCHRPBTQFUGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 547.54, ALogP 6.67, HBA 4, HBD 2, PSA 88.24, QED 0.19
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(/C=C/CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: IQWGAAHPACZIDQ-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 675.51, ALogP 6.98, HBA 5, HBD 4, PSA 145.77, QED 0.09
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIKey: VVHNEMAMQJWZGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-expressed in intact Sf9 cell assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 598.38, ALogP 6.65, HBA 4, HBD 2, PSA 88.24, QED 0.2
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Radioligand binding selectivity to human Endothelin B receptor in chinese hamster ovary cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44