lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Br)cc2C1=O
InChIKey: IXGIOXIKQZCZIK-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.25, ALogP 3.18, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory constant against catalytic domain of human carbonic anhydrase XII
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia coli by stopped-flow CO2 hydrase assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
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: 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 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: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity of compound against human carbonic anhydrase I
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibitory constant against human carbonic anhydrase XIV in CO2 hydrase assay
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
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: 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 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: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 206.65, ALogP 0.57, HBA 3, HBD 2, PSA 86.18, QED 0.66
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1
InChIKey: NBJSNAGTUCWQRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 3215 nM (pChEMBL 5.489999771118164)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-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 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): CC1CCN=C(N)C1
InChIKey: GGDLOMFAKKVDPT-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human Inducible nitric oxide synthase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1
InChIKey: MMFKOLPHNNHIDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 285.27, ALogP 1.89, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1
InChIKey: VMVKLCXTXSSZSI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against Plasmodium falciparum dihydrofolate reductase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): N=C(N)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin)
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
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: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
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: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Cystine/glutamate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPY5
Assay: Inhibition of xc-cystine-glutamate antiporter-mediated cystine uptake in human U87 cells using L-[14C]cystine as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): O=c1ccc2ccccc2o1
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10%
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated N-demethylation in human liver microsomes
Measurement: Ki = 100 nM (pChEMBL 7)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled atenolol from human adrenergic beta-1 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1-mediated PGE2 production after 2 mins by liquid scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q9GJU1
Assay: The IC50 value was reported as apparent, since [3H]NCA was purported to be irreversible (dopamine receptor from Canine striatal membranes). Result indicates the mean of two separate experiments, each performed in triplicate.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta1 adrenoceptor
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1O
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG K channel
Measurement: IC50 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1
InChIKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 121.14, ALogP 0.79, HBA 1, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Activity at beta-1 adrenergic receptor
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12
InChIKey: GSSOWCUOWLMMRJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11325 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: AXIUXECRTOGILY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR) enzyme
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): O=c1[nH]cnc2ccccc12
InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase-9 preincubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 146.15, ALogP 0.92, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): CCN(CC)c1nc2ccccc2n2cnnc12
InChIKey: KTRZFDUOUIVFLG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.3, ALogP 2.12, HBA 5, HBD 0, PSA 46.32, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SRBWJOFRJIEWKS-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 371.42, ALogP 0.16, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VAQNHYAKIUNIKM-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 385.44, ALogP 0.55, HBA 6, HBD 2, PSA 116.25, QED 0.58
Compound (SMILES): Nc1nc(O)c2ncn(COCCOP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: STXXGSWOWSSPRV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity against hydrophobic pocket of Purine nucleoside Phosphorylase
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 385.17, ALogP -0.69, HBA 11, HBD 5, PSA 212.37, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)NO)cc1
InChIKey: XDYZXHJJAIXYOR-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 463.51, ALogP 1.6, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O
InChIKey: NIDRYBLTWYFCFV-SEDUGSJDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: GETQXLAMYOMSJS-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.49, ALogP 0.99, HBA 6, HBD 2, PSA 116.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-FMTVUPSXSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17beta-HSD2 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: DRWHINQPSIPRHF-LLVKDONJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 343.36, ALogP -0.62, HBA 6, HBD 2, PSA 116.25, QED 0.56
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: 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 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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: RCXJWFMVFQBLSC-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 411.48, ALogP 1.08, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)CC1=O
InChIKey: SUFSQYXUPYDFHG-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.41, ALogP -0.6, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: HTNLSTWGHBHDPS-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 385.44, ALogP 0.2, HBA 6, HBD 2, PSA 116.25, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
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: 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 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C(=O)NO)cc1
InChIKey: CNDCCBOSTVCBMM-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.53, ALogP -0.61, HBA 9, HBD 2, PSA 151.14, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KKVTZTBYJGHGCO-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 499.57, ALogP 0.66, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): Cc1cc2ncc(-c3ccccc3)nc2cc1C
InChIKey: FQNCLVJEQCJWSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.3, ALogP 3.91, HBA 2, HBD 0, PSA 25.78, QED 0.64
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: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition of rat DNA polymerase beta in presence of 0.1 mg/mL BSA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 3037 nM (pChEMBL 5.519999980926514)
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-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 = 25000 nM (pChEMBL 4.599999904632568)
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: 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 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): COc1cc2ccccc2c2cc([N+](=O)[O-])oc12
InChIKey: FJXJAAFKONAPKR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 243.22, ALogP 3.5, HBA 4, HBD 0, PSA 65.51, QED 0.51
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration required to inhibit the Toxoplasma gondii Dihydrofolate reductase by 50% was determined; Range: 4.0-4.6
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PRQROPMIIGLWRP-BZSNNMDCSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL-60 cells assessed as inhibition of fMLF-induced calcium mobilization incubated for 30 mins by Fluo4AM dye based scanning fluorimetric analysis
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 437.56, ALogP 1.2, HBA 5, HBD 4, PSA 124.6, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(C)C)c2c1
InChIKey: ACEHBQPPDDGCGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was evaluated for its binding affinity towards human 5-hydroxytryptamine 1E receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 232.33, ALogP 2.59, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: HRWCVUIFMSZDJS-SZMVWBNQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.63, ALogP 2.39, HBA 7, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1
InChIKey: VSGPGYWZVPDDSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was evaluated for its binding affinity towards human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 6225 nM (pChEMBL 5.210000038146973)
Descriptors: MW 294.4, ALogP 3.95, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): CCc1[nH]c2ccc(OC)cc2c1CCN(C)C
InChIKey: ZEYRDXUWJDGTLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 246.35, ALogP 2.84, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCCC(CCC)C(=O)[O-].[Na+]
InChIKey: AEQFSUDEHCCHBT-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP levels by DELFIA method
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
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: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN)c2c1
InChIKey: TYAPSMFCSAKSOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity was determined against 5-hydroxytryptamine 1C receptor was determined in male Sprague-Dawley rat brain.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 204.27, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.8
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), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
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: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
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](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YJEJKUQEXFSVCJ-WRFMNRASSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V362I double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 584.84, ALogP 8.14, HBA 4, HBD 2, PSA 100.9, QED 0.24
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
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: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
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: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibition of Aldose reductase (AR) from rat lens (RL)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
InChIKey: LKBFFDOJUKLQNY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.2, ALogP 2.97, HBA 4, HBD 1, PSA 72.19, QED 0.74
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-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 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: 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 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: NRWWWLAGZMNIDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards cloned human Dopamine receptor D3 stably expressed in CHO cells was evaluated using [3H]spiperone as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 325.84, ALogP 4.14, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): COCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: LAVORGSZCUQIGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.36, ALogP 3.43, HBA 4, HBD 2, PSA 84.18, QED 0.33
Compound (SMILES): CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: MCKSLUDHECENKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 3.81, HBA 3, HBD 2, PSA 74.95, QED 0.34
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12
InChIKey: GMLKSXNUABFTEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 266.26, ALogP 1.84, HBA 6, HBD 0, PSA 65.33, QED 0.53
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: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR125743 from recombinant human 5-HT1D receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
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: 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 = 15848.93 nM (pChEMBL 4.800000190734863)
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), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: DQYBRTASHMYDJG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27791
Assay: Inhibition of rat brain protein kinase A(PKA) in 1%DMSO
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 327.34, ALogP 3.22, HBA 2, HBD 3, PSA 77.75, QED 0.49
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
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: 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 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: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human PKCepsilon type M486A mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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: 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 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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): O=C1CCN(c2ccccc2)N1
InChIKey: CMCWWLVWPDLCRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 162.19, ALogP 0.93, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C1O/C(=C/Br)CCC1c1cccc2ccccc12
InChIKey: BYUCSFWXCMTYOI-ZRDIBKRKSA-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 = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 317.18, ALogP 4.5, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: IENZQIKPVFGBNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor from human clone
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)ccc2c2cc(O)c(O)cc12
InChIKey: NEZDQSKPNPRYAW-UHFFFAOYSA-N
Target: Polypeptide N-acetylgalactosaminyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q10472
Assay: Inhibition of catalytic activity of ppGalNAcT1 (unknown origin) using EA2 peptide as substrate incubated for 30 mins by HPLC-based enzyme assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.28
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 666.79, ALogP 7.22, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CGIGDMFJXJATDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against cyclooxygenase-2 in human whole blood assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 357.79, ALogP 3.93, HBA 4, HBD 1, PSA 68.53, QED 0.77
Compound (SMILES): CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
InChIKey: XBJBPGROQZJDOJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 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: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of His-tagged human S6K1 expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CCc1cc2c(O)ncnc2s1
InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N
Target: Vascular cell adhesion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19320
Assay: In vitro potency against TNF alpha induced expression of VCAM-1 on human vascular endothelial cells using CAM ELISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 180.23, ALogP 1.96, HBA 4, HBD 1, PSA 46.01, QED 0.73