lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of GST-tagged human CAMKK2 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIKey: OGJPXUAPXNRGGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist 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 319.34, ALogP 1.27, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding constant for ACVR1B kinase domain
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccccn3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: FHYUGAJXYORMHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Binding constant for full-length CSK
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 3.63, HBA 5, HBD 2, PSA 103.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate and [gamma33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(N)Cc1ccccc1
InChIKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 135.21, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1
InChIKey: UEQUQVLFIPOEMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAYOSLLFUXYJDT-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in PathHunter cells assessed as beta-arrestin recruitment incubated for 90 to 180 mins by microplate reader analysis
Measurement: EC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 323.44, ALogP 2.91, HBA 2, HBD 1, PSA 39.34, QED 0.94
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21
InChIKey: BCGWQEUPMDMJNV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: NDDAHWYSQHTHNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.84, ALogP 2.08, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.55, ALogP 4.37, HBA 6, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed as [3H]IMI binding by radioligand binding assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: IUBSYMUCCVWXPE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 1.61, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FXNSVEQMUYPYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 200.26, ALogP -0.16, HBA 3, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChIKey: AKJHMTWEGVYYSE-FXILSDISSA-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 = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 391.56, ALogP 6.86, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.36, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QOAXQANKSMHFKJ-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: IHJCXVZDYSXXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human wild type carbonic anhydrase 2 Asn67Ile mutant expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 285.73, ALogP -0.78, HBA 5, HBD 3, PSA 146.34, QED 0.61
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibitory activity was evaluated against Muscarinic acetylcholine receptor M4 expressed in A9 L cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
InChIKey: CXOFVDLJLONNDW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 804.03, ALogP 4.64, HBA 12, HBD 3, PSA 178.36, QED 0.18
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WODATDPNMUWSHD-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 355.44, ALogP 0.44, HBA 5, HBD 3, PSA 132.35, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BDLSLORLEPSOGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 335.39, ALogP -0.43, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory concentration against human cystolic isozyme V of Carbonic anhydrase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 201.2, ALogP 0.03, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: RYKHXKKLCRPAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 201.25, ALogP -0.13, HBA 3, HBD 2, PSA 80.39, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CO)cc1
InChIKey: UULCVOIRJRJPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 187.22, ALogP -0.17, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CN(N=O)c1cc(O)ccc1O
InChIKey: HCJOLYFWJWJPTJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 168.15, ALogP 1.22, HBA 4, HBD 2, PSA 73.13, QED 0.4
Compound (SMILES): Nc1ccccc1S(N)(=O)=O
InChIKey: YAZSBRQTAHVVGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay
Measurement: Ki = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): Nc1nnc(S(N)(=O)=O)s1
InChIKey: VGMVBPQOACUDRU-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 180.21, ALogP -1.23, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 14629.9 nM (pChEMBL 4.829999923706055)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COC(=O)C1=CCCN(C)C1
InChIKey: HJJPJSXJAXAIPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinuclidynyl benzylate (QNB)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): COc1c2occc2cc2ccc(=O)oc12
InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.19, ALogP 2.55, HBA 4, HBD 0, PSA 52.58, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 251.1, ALogP 0.68, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: HVFBADWBKHAPKV-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 190.2, ALogP 0.06, HBA 3, HBD 2, PSA 86.18, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-VTZDEGQISA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 5181 nM (pChEMBL 5.289999961853027)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: KRVABEGPNKGLOT-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 319.29, ALogP -0.42, HBA 5, HBD 3, PSA 146.34, QED 0.63
Compound (SMILES): NCc1ccc(S(N)(=O)=O)cc1
InChIKey: TYMRLRRVMHJFTF-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow CO2 hydrase assay
Measurement: Ki = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 186.24, ALogP -0.21, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
Target: Delta carbonic anhydrase (SINGLE PROTEIN), Conticribra weissflogii
UniProt: Q5U9J1
Assay: Inhibition of Thalassiosira weissflogii delta carbonic anhydrase preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 206.65, ALogP 0.57, HBA 3, HBD 2, PSA 86.18, QED 0.66
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): N=C(N)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10514.3 nM (pChEMBL 4.980000019073486)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 6369 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 complex using Ub-Rho as substrate by qHTS assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-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 302.24, ALogP 2.91, HBA 6, HBD 4, PSA 139.78, QED 0.64
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human wild-type opioid-kappa 1 receptor expressed in CHO-K1 cells assessed as U50488-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: IC50 = 21107 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.67
Compound (SMILES): COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1-mediated transcriptional activity in human HaCaT cells by luciferase based reporter gene assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 3354 nM (pChEMBL 5.46999979019165)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChIKey: ZRCVYEYHRGVLOC-HYARGMPZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN
InChIKey: WYWNEDARFVJQSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine aldose reductase
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBS5
Assay: Binding affinity towards human GABBR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP -0.35, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its ability to displace [3H]N-methylscopolamine ([3H]NMS) binding to cloned CHO cell lines expressing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 206.29, ALogP 0.71, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: LUBHDINQXIHVLS-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 357.35, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.31, ALogP 1.17, HBA 5, HBD 2, PSA 97.97, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: SEEPANYCNGTZFQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Sus scrofa
UniProt: P50578
Assay: Inhibitory activity was measured against pig kidney aldehyde reductase in the presence of 1 uM compound with 3-pyridine carboxaldehyde as substrates
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN)c2c1
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 11031 nM (pChEMBL 4.960000038146973)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from 5HT2C receptor expressed in CHO cell membranes using 11 concentration of ligand after 90 mins by scintillation counting using complete competition binding curves analysis
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes after 1 hr by GTPgammaS binding assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of alpha1C adrenergic receptor (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: JLKIGFTWXXRPMT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity towards human HCAR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QMGUOJYZJKLOLH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15127
Assay: Inhibition of rat liver Insulin receptor tyrosine kinase in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: ASWVTGNCAZCNNR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Compound was tested for binding affinity utilizing cloned receptor binding assays by using [125 I]HEAT as radioligand to the human Alpha-1D adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 383.41, ALogP 1.78, HBA 8, HBD 1, PSA 106.95, QED 0.73
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpressed with 5HT3A receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
InChIKey: MHWLWQUZZRMNGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.24, ALogP 1.42, HBA 4, HBD 1, PSA 72.19, QED 0.85
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in Sf9 cells using poly(E,Y)4:1 as substrate after 80 mins by scintillation counting
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP65
Assay: Concentration required to inhibit human Cytosolic phospholipase A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: FKENQMMABCRJMK-RITPCOANSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Cell Free Inhibition Assay: The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by determining the concentration of inhibitor at which 50% of the nitrocefin hydrolysis is inhibited by the particular enzyme. Assays are performed with beta -lactamases expressed in the pET system (Novagen, San Diego, Calif.) without signal peptides. They contain an N-terminal hexa-Histidine tag that is used for purification on Ni-NTA (Qiagen, Hilden, Germany). The compounds are prepared as 50 mM stocks in DMSO and diluted into buffer P1 (50 mM phosphate, pH 7) to a final concentration of 10% DMSO. All further dilutions are done in P2 (P1 with 10% DMSO). Enzyme and compound dilutions are pre-incubated for 10 min at 37 C. and the reaction is started with the addition of pre-warmed (37 C.) nitrocefin at a final concentration of 50 mM. The change in absorption at 490 nm is followed at 37 C. for 10 min with 30 s intervals.
Measurement: IC50 = 25495.4 nM (pChEMBL 4.590000152587891)
Descriptors: MW 233.24, ALogP -0.79, HBA 4, HBD 1, PSA 91.75, QED 0.6
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: LPQZKKCYTLCDGQ-WEDXCCLWSA-N
Target: Beta-lactamase bla(BEL1) (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q3SAW3
Assay: Inhibition of Pseudomonas aeruginosa 51170 beta-lactamase BEL-1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.3, ALogP -1.52, HBA 7, HBD 1, PSA 122.46, QED 0.67
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.34, ALogP 1.7, HBA 5, HBD 1, PSA 65.78, QED 0.89
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18