lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-FCLJUXRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding constant for the ability to displace [3H]mazindol to dopamine receptor was calculated from the Cheng-Prusoff relationship
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FTLSXSJMDCNPAK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) for cytochrome P450 19A1 with androstenedione
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.35, ALogP 2.09, HBA 3, HBD 1, PSA 63.4, QED 0.51
Compound (SMILES): Nc1ccc(C23CC2C(=O)N(CC2CCCCC2)C3=O)cc1
InChIKey: WUHIUYRMTKSZGJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: In vitro inhibition of aldosterone production in rat adrenal tissue
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 298.39, ALogP 2.48, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4ccncc4)nc13)CCCC2
InChIKey: LWMRNOHPZGMUEC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 499.57, ALogP 4.34, HBA 7, HBD 0, PSA 73.87, QED 0.41
Compound (SMILES): Nc1ccccc1O
InChIKey: CDAWCLOXVUBKRW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): N#Cc1ccc2c(c1)CNCC2
InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 158.2, ALogP 1.2, HBA 2, HBD 1, PSA 35.82, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C)S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: SECQAHZZZRTBKM-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 735.89, ALogP 5.44, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WUUUPJQNNUBMKM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 386.5, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2
InChIKey: DVCJSKQKVMMANY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human H69AR cells assessed as daunorubicin accumulation preincubated for 15 mins measured after 180 mins by flow cytometry
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.4, ALogP 3.29, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UniProt: P56690
Assay: Inhibition of recombinant Thermus thermophilus HB8 IleRS H581L/L583H double mutant assessed as suppression of L-[14C]isoleucyl-tRNA(Ile) formation
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-QGZVFWFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QWKKYJLAUWFPDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: PGFQXGLPJUCTOI-WYMLVPIESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3' as substrate incubated for 15 mins prior to extension reaction followed by compound washout by spin-telomeric repeat amplification protocol
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 331.37, ALogP 4.58, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for inhibiting the binding of [3H]- 8-OH-DPAT to 5-HT1A-receptor from cerebral cortex membranes of rat
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: MGXJVNXYCGAQKN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COCN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O
InChIKey: ZEJXBBLSIGQZQJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor delta 1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.99, ALogP 3.94, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2
InChIKey: FQJXOOHCZZQVHD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor delta 1
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 347.46, ALogP 3.1, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4.2 by [3H]YM-09151-2 displacement.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccc(Cl)cc3C1)CC2
InChIKey: XYFWBDPFFPDLGC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Ic1ccc2c(c1)CNCC2
InChIKey: FFCFXJXBXUOFIU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT V53A mutant
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 259.09, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cc(Cl)ccc3C1)CC2
InChIKey: NRUNWRVDVKJDME-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC2
InChIKey: YPRWYZSUBZXORL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human free PNMT
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 178.19, ALogP 1.24, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: UGLLZXSYRBMNOS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 212.27, ALogP -0.02, HBA 3, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)cccc3C1)CC2
InChIKey: GYQFCWWQWNIWNJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(C3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O
InChIKey: KQCKYRUSOWOAAT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 444.41, ALogP 4.62, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): OCc1ccccc1
InChIKey: WVDDGKGOMKODPV-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 108.14, ALogP 1.18, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: CPGVFFIAFKTJQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.56, ALogP 3.06, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc3C1)CC2
InChIKey: MYQZTWVEKPGPBV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 361.49, ALogP 2.97, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CN1C2CCC1[C@H](C(O)C(F)(F)F)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: FSULAQVXMVICFX-DMRFDLNASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 333.78, ALogP 3.83, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CCCCC2CCCc3c(OC)cccc32)CC1
InChIKey: FKAHRAYTSLFRRL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata synaptic membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)NC2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PXWLVJLKJGVOKE-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 230.31, ALogP 2.61, HBA 3, HBD 0, PSA 26.93, QED 0.78
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
InChIKey: BIIVYFLTOXDAOV-TYJDENFWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): c1cc2c(c(N3CCNCC3)c1)OCCO2
InChIKey: WVLHGCRWEHCIOT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to His-tagged human beta1 adrenergic receptor expressed in HEK293 cell membranes by surface plasmon resonance analysis
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.27, ALogP 0.87, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1
InChIKey: UWPBQLKEHGGKKD-GZTJUZNOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induced platelet aggregation in human whole blood
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.36, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: DEQLGSOHGTZKFB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of 11 beta-hydroxylase from rat adrenal gland
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1Cc3ccccc3C1)CC2
InChIKey: CQRVSNCDRSTFOM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.46, ALogP 2.58, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O)c1ccccc1
InChIKey: XDBSOVFDSPYHQJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 514.07, ALogP 5.22, HBA 4, HBD 0, PSA 43.86, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KGYMINZNPVBXCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 243.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.96, QED 0.63
Compound (SMILES): COc1cccc(C(=O)CCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ZWHFVXLGTWFJQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.5, ALogP 3.88, HBA 5, HBD 0, PSA 42.01, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RAQPOZGWANIDQT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.59, ALogP 5.04, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: WYIKDGQRKDCMOA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.99, ALogP 3.33, HBA 4, HBD 1, PSA 47.02, QED 0.79
Compound (SMILES): O=C1N(Cc2ccccc2)CN(c2ccccc2)C12CCN(C1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: RZYITGJRSITIGE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 520.5, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: XGXUWJSIDSMGFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to the rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 368.48, ALogP 3.49, HBA 5, HBD 0, PSA 42.01, QED 0.67
Compound (SMILES): CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: ZDRFDHHANOYUTE-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus: Cytotoxicity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.32, ALogP -0.84, HBA 9, HBD 3, PSA 113.52, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: UPXJKNQVKALXKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52703
Assay: Displacement of [3H]-YM 09151 from african monkey Dopamine receptor D3
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.46, ALogP 3.81, HBA 4, HBD 0, PSA 20.64, QED 0.7
Compound (SMILES): CN(C)CCc1c[nH]c2ccc3c(c12)CCCO3
InChIKey: RMMYVKPVLLBYDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro relative agonist activity against 5-hydroxytryptamine 2A using PI assay in rat vascular smooth muscle cells
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 244.34, ALogP 2.6, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing Opioid receptor delta 1
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: IUENQRYBZHHPBN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.3, ALogP 2.89, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: IABCSXAJRAMENM-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 261.8, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4cccc(N=C=S)c4)C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: JQKFCNUCPHRFHS-KZRDDEGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding affinity against Opioid receptor kappa 1 using [3H]U-69593 as a radioligand in the guinea pig brain membranes.
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 561.71, ALogP 5.83, HBA 7, HBD 2, PSA 70.22, QED 0.24
Compound (SMILES): Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: APEZAWGOFKUHCA-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.47, ALogP 5.29, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): CC[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: JTJFHBTZULUOQN-PWUWZPNHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 263.81, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: JNAHSSCHKKAPHI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: UCEMKOZZXFXATD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Inhibitory activity against Androgen receptor
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.41, ALogP 4.47, HBA 4, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: UHFICAKXFHFOCN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1
InChIKey: CGRPEMVYTZGPEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
InChIKey: JXZZEXZZKAWDSP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity against Alpha-1D adrenergic receptor, from rat clones.
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: MVCLSAMNMAWXFQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.28, ALogP 3.45, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: SWIHGAFGYUTAOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: WPCUQWCGLJALCN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.49, ALogP 4.55, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KIWKXIDEBINNAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.35, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SZTNZABXFFPBMM-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrenergic receptor
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIKey: DIZVEEIWWJAIEW-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 433.49, ALogP 4.42, HBA 7, HBD 1, PSA 83.3, QED 0.53
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OCC(F)(F)F)c2)CC1
InChIKey: VGSQHYIAUDIJTE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity towards rat liver Vasopressin V1a receptor by using functional assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.61, ALogP 4.71, HBA 6, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: VEOIWTSZBRXBQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.94, ALogP 5.29, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: PBESGEKOQIKSKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.33, ALogP 4.8, HBA 6, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding constant for CDK4-cyclinD3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: ZZMFJJDBKSYGRM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: The binding affinity towards Alpha-1B adrenergic receptor in the COS cell line.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 495.58, ALogP 3.09, HBA 9, HBD 1, PSA 112.27, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: YBTGTVGEKMZEQX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.28, ALogP 3.95, HBA 8, HBD 1, PSA 86.98, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: DUCNHKDCVVSJLG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity was tested on human Alpha-1D adrenergic receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 511.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: KQODZTRNTZVLSI-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human melanocortin receptor (hMC4R) for cAMP accumulation
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1023.64
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YMSCVVXGMWMEMM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 607.76, ALogP 5.16, HBA 6, HBD 3, PSA 116.61, QED 0.17
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.58, ALogP 3.45, HBA 9, HBD 2, PSA 124.66, QED 0.62
Compound (SMILES): Fc1cc(F)cc(Cn2cc[nH]c2=S)c1
InChIKey: WPMVQUHUCQAOBU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value ranges from 1.1-1.4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 226.25, ALogP 2.87, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JKOWVRMWEPTPOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity against Alpha-1D adrenergic receptor, from rat clones.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Compound was tested for inhibition of Type I 5-alpha-reductase in Human genital skin (Hs68) foreskin fibroblast cells.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: BTOJYCTUJJHANF-WMLDXEAASA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDUMTSIKQQNNNR-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory concentration against V891 mutant murine Prostaglandin G/H synthase 2
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-DLBZAZTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: PIYXFYPHLODUHH-MVZZTEKNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin receptor (hMC1R) using NDP-MSH as radioligand
Measurement: IC50 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1024.62
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccccc1
InChIKey: NFBAXHOPROOJAW-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 222.24, ALogP 2.85, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: OZQHHXAYNRRVBN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 593.73, ALogP 4.9, HBA 6, HBD 3, PSA 130.6, QED 0.17
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
InChIKey: BZKUYNBAFQJRDM-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor which is labeled by [3H]8-OH-DPAT
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.33, ALogP 3.44, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIKey: WMUIIGVAWPWQAW-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Receptor binding affinity to human Peroxisome proliferator activated receptor alpha against [3H]-NNC 0061-4655 radioligand
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 419.48, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.52
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: XRCFXMGQEVUZFC-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 252.27, ALogP 2.86, HBA 3, HBD 0, PSA 43.37, QED 0.77
Compound (SMILES): COc1ccc(CC2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: NFFXEUUOMTXWCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity for murine PPAR delta receptor in transcriptional activation assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 438.43, ALogP 3.54, HBA 5, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: JDJHTJNBMZSSLK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity for human peroxisome proliferator activated receptor alpha
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.53, ALogP 6.18, HBA 5, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O
InChIKey: CXGTZJYQWSUFET-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]Rosiglitazone from human PPARgamma
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.47, ALogP 2.68, HBA 6, HBD 1, PSA 99.13, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCOCC1
InChIKey: WOSBEBRTYHKLTR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: FGFR-1 (FTK) inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.88, ALogP 3.89, HBA 7, HBD 1, PSA 68.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1
InChIKey: GSFNVLNOUTVLFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.93, ALogP 3.8, HBA 7, HBD 1, PSA 62.75, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@H]21
InChIKey: WQBIOEFDDDEARX-CHWSQXEVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIKey: QDGZDCVAUDNJFG-FXQIFTODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP -0.83, HBA 7, HBD 4, PSA 130.05, QED 0.53
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: OORQGKRPXSYBAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.39, ALogP 5.39, HBA 6, HBD 1, PSA 59.51, QED 0.48
Compound (SMILES): Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: DRZDMSPFGPTPER-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.69, ALogP 2.72, HBA 3, HBD 1, PSA 63.4, QED 0.64