lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at FLAG-tagged mouse mu opioid receptor expressed in human HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 20 mins followed by forskolin stimulation and measured after 15 mins by GloSensor assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse CA13 by stopped-flow CO2 hydration assay
Measurement: Ki = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards human cloned alpha-1B-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 5975 nM (pChEMBL 5.21999979019165)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human HTR5A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Amplex Red reagent based fluorometric method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as activation by measuring beta-arrestin recruitment
Measurement: EC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Compound was evaluated for inhibition of human CACNA1C in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Equilibrium dissociation constant against recombinant Dopamine receptor D2A expressed in COS7 cells
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: HLA class I histocompatibility antigen, A alpha chain (SINGLE PROTEIN), Homo sapiens
UniProt: P04439
Assay: Binding affinity to human biotinylated HLA-A2 by surface plasmon resonance assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)P(=O)(O)O
InChIKey: CYCCYWRSDZSMIF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 193.14, ALogP 0.82, HBA 2, HBD 3, PSA 86.63, QED 0.57
Compound (SMILES): O=C(NC1CCC1)P(=O)(O)O
InChIKey: UILNVWQPBYOCJX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 for 3 hrs using colorimetric substrate by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 179.11, ALogP 0.43, HBA 2, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): CN1CCC(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O
InChIKey: NLEVDCFBQNJLSW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki > 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 500.62, ALogP 4.61, HBA 6, HBD 0, PSA 59.19, QED 0.39
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: CBFLLWSFCPBXDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SPHRCFFKJXRWLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 489.56, ALogP 3.59, HBA 8, HBD 0, PSA 81.31, QED 0.41
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCC#N)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: FVDPLVKCBNWFME-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 428.52, ALogP 4.66, HBA 6, HBD 0, PSA 62.67, QED 0.46
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: KNLXBMUXNMBWBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.57, ALogP 4.2, HBA 7, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): COc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: WWOBOTABDQDBGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): CCOc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: XFBOFPZZZNBLGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 266.3, ALogP 3.4, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Oc3ccccc3)ccc12
InChIKey: SLZVBIPBLILWAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.34, ALogP 4.79, HBA 4, HBD 1, PSA 55.24, QED 0.59
Compound (SMILES): COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-BLIZRMSTSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-XIFFEERXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): O=C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: RDECIIJACWTCQB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.22, ALogP 1.99, HBA 2, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)NC(=O)P(=O)(O)O
InChIKey: ZBIIKTYRXGHZSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 167.1, ALogP 0.28, HBA 2, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ncccc12
InChIKey: IPVMHKHKTQYJIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prozosin from bovine cloned Alpha-1A receptor expressed in BHK cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: JNBVLGDICHLLTN-DZUOILHNSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for its inhibitory activity against human pepsin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 573.78, ALogP 2.31, HBA 6, HBD 5, PSA 139.87, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Cytochrome P450 2C11 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08683
Assay: Inhibition of cytochrome P450 progesterone 2-alpha-hydroxylase
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity at human Alpha-1D adrenergic receptor.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity was measured on 5-hydroxytryptamine 2C receptor in J1 cells transfected with rat 5-HT2C gene labeled with [3H]mesulergine
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-BVAGGSTKSA-N
Target: Cytochrome P450 2C11 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08683
Assay: Inhibition of cytochrome P450 progesterone 2-alpha-hydroxylase
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCSC1
InChIKey: WCRLBFHWFPELKW-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: USCDVFNXTCISHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.57, ALogP 3.16, HBA 7, HBD 1, PSA 84.11, QED 0.45
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: SNGDBODRLXYCRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor form bovine brain striatal membranes
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): N#CCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: ALBWWALSEOWKRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.51, ALogP 5.32, HBA 5, HBD 0, PSA 57.74, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)C4CCCCC43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for binding affinity against cloned Alpha-1B adrenergic receptor from hamster smooth muscle using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C1OCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: VROFQJNNYWWTGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone (0.3 nM) from CHO cells of human Dopamine receptor D3
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 485.56, ALogP 4.86, HBA 6, HBD 0, PSA 63.49, QED 0.39
Compound (SMILES): Cn1ccc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: DVICNJMXCZEIQX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): N=C(S)N/N=C/c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KNKPKVLPPSVQLN-AERZKKPOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 374.77, ALogP 4.33, HBA 4, HBD 3, PSA 70.36, QED 0.32
Compound (SMILES): C/C(=N\N=C(/N)S)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: ZAKRNKMZQWVQEU-UFWORHAWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.25, ALogP 4.15, HBA 4, HBD 2, PSA 72.86, QED 0.37
Compound (SMILES): CC(C)c1ccc2nc(N)sc2c1
InChIKey: JKQDAIVDZXQKCT-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as phasic block at 10 Hz by whole cell patch clamp assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 192.29, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Nc1nc2ccc(SC(F)(F)F)cc2s1
InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.27, ALogP 3.49, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 = 372.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DUHSDOJNFHLISS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: pA2 value at human Adenosine A2B receptor from Schild plots with slopes approaching unity
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 370.8, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1
InChIKey: OVMVWTGSJYRVPV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2C adrenergic receptor
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 692.82, ALogP 5.6, HBA 8, HBD 3, PSA 188.59, QED 0.04
Compound (SMILES): CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: XWUSTWDFKOHGNW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 663.86, ALogP 6.72, HBA 6, HBD 3, PSA 116.61, QED 0.1
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 9206 nM (pChEMBL 5.039999961853027)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 3, PSA 59.64, QED 0.26
Compound (SMILES): NNc1nc2ccccc2nc1NN
InChIKey: DKEMNWRTZHXCJR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 4, PSA 101.88, QED 0.4
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Concentration required to inhibit the binding of the non-selective opioid antagonist, [3H]diprenorphine, to cloned human delta opioid receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ASEVLDSPXHBHND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 303.75, ALogP 2.36, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: IHTRXNSHXJVZTC-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.45, ALogP 1.78, HBA 8, HBD 3, PSA 143.24, QED 0.65
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc2c(Cl)cccc2c1
InChIKey: XOEZEACRWZTMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.97, ALogP 4.25, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): C/N=C(\S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: OHLBEDKVGBHTLP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with double (A16V + S108T) mutations
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 350.83, ALogP 1.7, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CCCC[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: SNDLXDNVZFYFQU-CHYAVIAWSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Antagonistic activity against metabotropic glutamate receptor 7 (mGluR7) was evaluated
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 409.48, ALogP 4.23, HBA 4, HBD 3, PSA 109.85, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)cc1
InChIKey: SHILVAMBAMVDBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.57, ALogP 3.74, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN[C@@H](C)C4)c3c2)sc2ccc(Cl)cc12
InChIKey: XYJTURUCNQJUDF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.05, ALogP 5.01, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): CCNC(=O)C1=C(CC)NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KCUCPEWBDAFYOT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 694.88, ALogP 4.9, HBA 8, HBD 4, PSA 151.86, QED 0.09
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
InChIKey: FLMJQBHJNDEDJH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity against human Alpha-1d adrenergic receptor
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 666.82, ALogP 4.25, HBA 8, HBD 4, PSA 165.85, QED 0.11
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCCN)N1
InChIKey: GHMHLQOFXXKCPZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 680.85, ALogP 4.64, HBA 8, HBD 4, PSA 165.85, QED 0.1
Compound (SMILES): Cc1sc2ccc(Cl)cc2c1S(=O)(=O)Nc1ccc2nccc(N3CCNCC3)c2c1
InChIKey: HLVPVEOVTOGVAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): Cc1ccc2cccc(O)c2n1
InChIKey: NBYLBWHHTUWMER-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 159.19, ALogP 2.25, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: OERJWHNFTHRHHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.02, ALogP 4.62, HBA 6, HBD 2, PSA 74.33, QED 0.45
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C(C)=N/NC(N)=O)o1
InChIKey: AFCQMXUQLBHIRF-VIZOYTHASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with quadruple (N51I + C59R + S108N + I164L) mutations
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.33, ALogP 2.19, HBA 6, HBD 2, PSA 106.92, QED 0.51
Compound (SMILES): C[C@@H]1[C@H](C(=O)O)[C@H]1C(N)(CC1c2ccccc2Oc2ccccc21)C(=O)O
InChIKey: VYTOVCNIMJIGDL-FPNSYFSOSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonistic activity against metabotropic glutamate receptor 8 (mGluR8) was evaluated
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 367.4, ALogP 3.06, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): CCc1c(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: VRQIPPKZDSCZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human cloned 5-HT2B receptor in HEK 293 cells using [3H]- -5-HT as radioligand
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.05, ALogP 4.88, HBA 6, HBD 2, PSA 74.33, QED 0.42
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChIKey: SVPKNMBRVBMTLB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.05, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1
InChIKey: QJNQCJFRBTWUEL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 705.78, ALogP 5.85, HBA 7, HBD 3, PSA 139.83, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFSIFNLPOZYJPS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 2, PSA 92.5, QED 0.35
Compound (SMILES): O=C(O)c1cc(O)cc(O)c1
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in CHO cells assessed as p-nitorphenol production after 2 mins by microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): O[C@@H]1C[C@H]2CCCN[C@@H]2C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BDCIRXKOEFOKIB-UAFMIMERSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.47, ALogP 2.76, HBA 3, HBD 2, PSA 35.5, QED 0.88