lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BZXKIAFEGKPVMG-VNYPPZAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 360.55, ALogP 5.23, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=P(O)(O)C(NC1CCCCC1)P(=O)(O)O
InChIKey: GBBBPWVJGMFZGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.16, ALogP 0.55, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-JBBXEZCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [3H]U-69593 from guinea pig brain membrane
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=S(=O)(NO)c1ccc(Cl)cc1
InChIKey: IODSZLVGIASSTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 207.64, ALogP 1.01, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 1140.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LOYIGNDQOZNJNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: UGMRVUAZVAXFHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChIKey: ILROXFQHACCDLA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS using pre-incubation of compound with enzyme
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JMNJYGMAUMANNW-FIXZTSJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 2147.52
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.19, ALogP 0.35, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to angiotensin-converting enzyme (unknown origin) assessed as inhibition constant
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Ability to activate the conversion of [32P] ATP to [32P]-cyclic AMP
Measurement: EC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChIKey: RTXOFQZKPXMALH-GHXIOONMSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  6250 nM (pChEMBL 5.203999996185303)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-QFIUEGLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1361.67
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-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 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at 75 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 149.22, ALogP 2.29, HBA 2, HBD 0, PSA 12.36, QED 0.46
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]
InChIKey: KSRLIXGNPXAZHD-HAZZGOGXSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of rat brain GGTase1 assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl PPi to H-Ras-CVLL after 30 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-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 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: GWQRQVFEMGHPMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOVROQCAJRMPKP-MNUOIFNESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory effect was evaluated against pepsin, Expressed as IC50
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of Escherichia coli DXR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.16, ALogP 1.29, HBA 4, HBD 5, PSA 139.98, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant farnesyltransferase using farnesylpyrophosphate and dansyl-GCVLS as substrate measured for 15 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-AXPXABNXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MAGL by LC-MS analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: LBUZYNYSEBMSDQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity for Growth factor receptor bound protein 2 SH2 domain
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 737.75, ALogP 1.56, HBA 7, HBD 8, PSA 254.32, QED 0.06
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-XGAFWQRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-RVWIWJKTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-TYKWCNGQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-XUTJKUGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged recombinant human full length MNK2 expressed in baculovirus expression system incubated for 1 hr by Kinase Tracer 236 based LanthaScreen Eu kinase binding assay relative to control
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human phosphodiesterase 11
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CNCCC(Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Non-specific binding in presence of 300 uM nicotine at nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex membranes
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O
InChIKey: OEAFYMDEEMRBOS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChIKey: XXNASZAYANFLID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
InChIKey: DNTYYKAZXNGNBX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.12, ALogP 0.23, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-PEYLTSRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: ALPQLQJFTUXTFT-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Oryza sativa
UniProt: Q01HZ7
Assay: Inhibition of Oryza sativa cv. Gigante vercellese (rice) glutamine synthetase assessed as inhibition of glutamine synthesis from glutamic acid after 15 min by biosynthetic assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 277.15, ALogP -0.49, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YXOMKMVDHCVFCR-JUJMCKSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.47, ALogP 3.69, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DXGBLRMRXHGUFX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 263.12, ALogP -0.88, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): O=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: BHTYFFISFVNOLJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BZXKIAFEGKPVMG-VNYPPZAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 360.55, ALogP 5.23, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=P(O)(O)C(NC1CCCCC1)P(=O)(O)O
InChIKey: GBBBPWVJGMFZGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 273.16, ALogP 0.55, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-JBBXEZCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards guinea pig Opioid receptor mu 1 using radioligand [3H]DAMGO
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=S(=O)(NO)c1ccc(Cl)cc1
InChIKey: IODSZLVGIASSTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 207.64, ALogP 1.01, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 1140.25
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LOYIGNDQOZNJNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: UGMRVUAZVAXFHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChIKey: ILROXFQHACCDLA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS in absence of pre-incubation of compound with enzyme
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JMNJYGMAUMANNW-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2147.52
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.19, ALogP 0.35, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Binding affinity to neutral endopeptidase (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-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 = 5578.3 nM (pChEMBL 5.25)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 80200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Modulation of human adenosine A1 receptor expressed in CHO-K1 cells assessed as allosteric effect on [125I]ABA dissociation
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChIKey: RTXOFQZKPXMALH-GHXIOONMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  21500 nM (pChEMBL 4.668000221252441)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-QFIUEGLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards cloned human Opioid receptor delta 1 in CHO cell membranes.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1361.67
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-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 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as time point of maximal current amplitude by patch-clamp electrophysiology
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 149.22, ALogP 2.29, HBA 2, HBD 0, PSA 12.36, QED 0.46
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of K-Ras in human NCI-H460 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-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 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: GWQRQVFEMGHPMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOVROQCAJRMPKP-MNUOIFNESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibitory activity against cathepsin D (bovine), expressed as IC50
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Drosophila melanogaster
UniProt: P34021
Assay: Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity was evaluated in vitro against HIV- I reverse transcriptase (RT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43