lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to cloned rat Dopamine receptor D1 measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to cloned rat Dopamine receptor D1 measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to cloned rat Dopamine receptor D1 measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to cloned rat Dopamine receptor D1 measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to cloned rat Dopamine receptor D1 measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC2CC[C@@](N)(Cc3ccccc3)CN21)C(=O)c1nc2ccccc2s1
InChIKey: MJPRZTFMWHJGMK-FFILHAAMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against thrombin.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 547.73, ALogP 2.79, HBA 7, HBD 5, PSA 150.22, QED 0.11
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-QBLDGPCBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Tachykinin receptor 1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from rat recombinant GluR4 flop isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 4 receptor in HeLa cells, using [3H]LSD as radioligand
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): NC(CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]-MK801 from rat brain GluN1/GluN2B expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 4 receptor in HeLa cells, using [3H]LSD as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]AMPA from rat recombinant GluR4 flop isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 4 receptor
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 4 receptor in HeLa cells, using [3H]LSD as radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.49, ALogP 2.09, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIKey: WHUIENZXNGAHQI-GKZDNZBASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.87, ALogP 5.26, HBA 4, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-SDNWHVSQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21
InChIKey: AWXLDILHUGGCBX-GXDHUFHOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
InChIKey: BFLYDBJQMZPJGI-RVDMUPIBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2N(C)C)C1
InChIKey: LSYZHBPXGYVTPN-PMLIRHLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards human melanocortin receptor hMC1R by using radioligand NDP-MSH
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 864.06, ALogP 1.36, HBA 8, HBD 9, PSA 272.02, QED 0.03
Compound (SMILES): COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468.54, ALogP 4.9, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIKey: RQTOOFIXOKYGAN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.35, ALogP 2.48, HBA 6, HBD 2, PSA 126.81, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Equilibrium binding constant for EPH receptor B2
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.35, ALogP 4.68, HBA 6, HBD 0, PSA 74.18, QED 0.58
Compound (SMILES): CCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against [3H]DPAT binding to 5-HT1A receptor in rat hippocampus
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.33, ALogP 3.72, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1924 nM (pChEMBL 5.71999979019165)
Descriptors: MW 376.5, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): NS(=O)(=O)Cc1noc2ccccc12
InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human full length recombinant carbonic anhydrase 6 by stopped flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-QPJJXVBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55 in rat.
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OOKNJSVAHXTYKL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: KGZWRXWYLPRJCF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.55, HBA 3, HBD 1, PSA 35.16, QED 0.57
Compound (SMILES): CCCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: QRQZDZPCRVUFNL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.84, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: In vitro binding affinity to cloned rat D5 receptor measured by displacement of radioligand [3H]SCH-23,982
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-QBLDGPCBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Tested for binding affinity at human Somatostatin receptor type 4 using ([3-125I-Tyr11)]-SRIF-14 as the radioligand
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Compound was tested for inhibition of stimulation of rat aortic smooth muscle cells (RSMC)
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM from rat recombinant GluR5(Q) RNA-edited isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1E receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 6 receptor in HeLa cells, using [3H]5-LSD as radioligand; n=3
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Bos taurus
UniProt: Q8HY88
Assay: Activation of bovine TREK1 expressed in AZT cells assessed as reduction in channel currents
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Displacement of [3H]-MK801 from human forebrain GluN1/GluN2B expressed in HEK293 cells by at -70 mV holding potential by patch-clamp assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 6 receptor in HeLa cells, using [3H]5-LSD as radioligand; n=3
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM from rat recombinant GluR5(Q) RNA-edited isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 6 receptor in HeLa cells, using [3H]5-LSD as radioligand; n=9
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P08546
Assay: Inhibition of human cytomegalovirus DNA polymerase (95 uL) activity in a solution containing 6.4 mM HEPES (pH 7.5), incubation for 12 minutes at 26 degrees C
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.49, ALogP 2.09, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIKey: WHUIENZXNGAHQI-GKZDNZBASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 402.87, ALogP 5.26, HBA 4, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-SDNWHVSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21
InChIKey: AWXLDILHUGGCBX-GXDHUFHOSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8571 nM (pChEMBL 5.070000171661377)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
InChIKey: BFLYDBJQMZPJGI-RVDMUPIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2N(C)C)C1
InChIKey: LSYZHBPXGYVTPN-PMLIRHLVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin receptor hMC4R by using radioligand NDP-MSH
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 864.06, ALogP 1.36, HBA 8, HBD 9, PSA 272.02, QED 0.03
Compound (SMILES): COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: JQSAYKKFZOSZGJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.54, ALogP 4.9, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIKey: RQTOOFIXOKYGAN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.35, ALogP 2.48, HBA 6, HBD 2, PSA 126.81, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of CYP2C9
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.35, ALogP 4.68, HBA 6, HBD 0, PSA 74.18, QED 0.58
Compound (SMILES): CCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against [3H]5-HT binding to 5-HT1B receptor in rat striatum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.33, ALogP 3.72, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 376.5, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): NS(=O)(=O)Cc1noc2ccccc12
InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 by stopped flow CO2 hydrase assay
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 212.23, ALogP 0.62, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: DASHZBBQOARCMQ-QPJJXVBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.56, ALogP 5.4, HBA 3, HBD 0, PSA 15.71, QED 0.44
Compound (SMILES): Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OOKNJSVAHXTYKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
InChIKey: KGZWRXWYLPRJCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.55, HBA 3, HBD 1, PSA 35.16, QED 0.57
Compound (SMILES): CCCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: QRQZDZPCRVUFNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 3.84, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CCc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: FKHBXKAEVUTBRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.45, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: IDBBDQXTEVOOKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): C=Cc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: HGWVDBLPHYBBTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.42, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: BFQIOOYNLCWKIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.9, HBA 3, HBD 1, PSA 35.16, QED 0.77
Compound (SMILES): CSc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: TYDSNTMUQPPTLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.48, ALogP 3.61, HBA 4, HBD 1, PSA 35.16, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-CYBMUJFWSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: XESWSTANEUBVSE-QBLDGPCBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to sst2 receptor (unknown origin)
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 678.87, ALogP 7.35, HBA 7, HBD 2, PSA 97.19, QED 0.08
Compound (SMILES): CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibition of phosphodiesterase (PDE V).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 271.28, ALogP 1.5, HBA 5, HBD 2, PSA 96.55, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIKey: PLWROONZUDKYKG-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 356.47, ALogP 7.26, HBA 1, HBD 0, PSA 17.07, QED 0.24
Compound (SMILES): CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
InChIKey: VYVKHNNGDFVQGA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.56, ALogP 4.6, HBA 6, HBD 0, PSA 57.23, QED 0.34
Compound (SMILES): CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM from rat recombinant GluR7A expressed in baculovirus infected Sf9 cells
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.25, ALogP 0.63, HBA 5, HBD 3, PSA 109.58, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
InChIKey: LOCQRDBFWSXQQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1F receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 7 receptor in HEK293 cells, using [3H]5-CT as radioligand
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation by quadratic Morrison plot analysis
Measurement: Ki = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-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 = 1510.1 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of eGFP-tagged rat GluN1-1a/GluN2A transfected in human tsA201 cells assessed as inhibition glutamate-induced current measured at -65 mV holding potential applied for 10 secs by whole-cell patch-clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 7 receptor in HEK293 cells, using [3H]5-CT as radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from rat recombinant GluR6(VCR) RNA-edited isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72