lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1
InChIKey: QTXKDSNGGLBSKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 398.87, ALogP 2.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VDDKIBQLKXMKIW-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 458.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-PBCQUBLHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase compared to EMATE
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 349.45, ALogP 2.69, HBA 4, HBD 1, PSA 86.46, QED 0.89
Compound (SMILES): CN1CCc2ccc3c(=O)oc4cccc5c4c3c2[C@H]1C5
InChIKey: HJZYUBCMOFCAGG-CYBMUJFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: VSJBIWYXNLUPIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.28, ALogP 1.19, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: RYXJSAHVNPQLMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
InChIKey: NLFAWSYFHOAMBH-DTWKUNHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in absence of Gpp(NH)p (Pre treated with 1 nM) calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 294.31, ALogP -2.09, HBA 4, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-YXOXRFPUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory activity against radioligand [3H]nisoxetine binding at the norepinephrine transporter
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): O=C(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: HJAQLIVSMXUHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.16, ALogP 0.84, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPJLTHNGOJRXMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 263.14, ALogP 1.05, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1
InChIKey: MBKXTRZDNQFIJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 203.22, ALogP 0.36, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: CSAFQHHGNGUQOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.19, ALogP 1.23, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl
InChIKey: UTOKQYCFEAMQLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 252.63, ALogP 0.92, HBA 5, HBD 2, PSA 109.54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NO
InChIKey: CDRGZNIXJYUKQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: AUIKJLRMPLDORG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.22, ALogP 0.55, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
InChIKey: NYMBNSWXYHDBHB-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. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 254.27, ALogP -0.7, HBA 4, HBD 4, PSA 99.66, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc[nH]c2[nH]1
InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human placenta thymidine phosphorylase using [6-3H]dThd as substrate after 5 mins by scintillation counting method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 151.12, ALogP -0.46, HBA 2, HBD 3, PSA 81.51, QED 0.48
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: ZHENEPVPETWBJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChIKey: LTNZEXKYNRNOGT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GBQQHIUTXSUOPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 462.29, ALogP 2.75, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: HNXQLWUITFQYPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.32, ALogP 2.08, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: WWQRPJINVFSPDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.19, ALogP 0.17, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VLTOUUSTKONGKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 504.37, ALogP 3.77, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIKey: UUHONPDSVIOGSW-VLJQJHLTSA-M
Target: Beta-lactamase SHV-1 (SINGLE PROTEIN), Escherichia coli
UniProt: P0AD63
Assay: Inhibition of Escherichia coli SHV1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 345.41, ALogP 2.11, HBA 6, HBD 1, PSA 74.91, QED 0.67
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XFNJKSWXHKYCFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 452.4, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.22
Compound (SMILES): Cc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FHGCNTCLPBNZQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.41, ALogP 3.74, HBA 5, HBD 3, PSA 93.61, QED 0.52
Compound (SMILES): CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: STWCTQDLUUVJMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.27, ALogP 2.25, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.25, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DUCBSHDQTBWWLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 510.76, ALogP 3.79, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: HLJHTDAQDAFOFS-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 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): O=S(=O)(NO)c1ccc(Br)cc1
InChIKey: PORUPJYSNWMWCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 252.09, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COc1ccccc1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: WRYKYFPFYKSJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DJASZHFLBWUJAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UGZOJBSDACNWAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OCC)cc3)nn12
InChIKey: JSVCNDDQYUWICG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.58-1.40
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 336.4, ALogP 3.41, HBA 6, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(OC)cc3)nn12
InChIKey: MQQDQTRQZFWLNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells; Range 0.17-0.20
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IWTGCCHOUSDKHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.32, ALogP 3.14, HBA 4, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: VOESHNWTIDIZCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 274.3, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: HBZIAYRTJNOIOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 188.21, ALogP -0.06, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: RKFQENIRKKUKNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 301.38, ALogP 2.59, HBA 6, HBD 3, PSA 102.84, QED 0.69
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SNYKGOMEURTYMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.35, ALogP 2.47, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOICVMMVGWPRCC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
InChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: In vitro inhibitory concentration against human protein kinase C beta-2 (PKCbetaII) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 3381 nM (pChEMBL 5.46999979019165)
Descriptors: MW 295.3, ALogP 1.21, HBA 5, HBD 4, PSA 116.39, QED 0.63
Compound (SMILES): CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-XIGZGLEXSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Binding affinity to VMAT2 receptor
Measurement: Ki = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: IWOPGTFNUXEULQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.89, ALogP 4.79, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: MXGCFDVNRRWXED-ORTLZNSKSA-N
Target: Penicillin-binding protein 2 (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q53729
Assay: Compound was tested for inhibition of Penicillin-binding protein 2 from Staphylococcus aureus (Schoch).
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8
Compound (SMILES): C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: JYGFUXUBGZBBAC-BJTZKDDDSA-N
Target: Beta-lactamase ACC-4 (SINGLE PROTEIN), Escherichia coli
UniProt: A4ZYU9
Assay: Inhibition of Escherichia coli beta-lactamase ACC4
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 270.27, ALogP -0.74, HBA 5, HBD 1, PSA 115.54, QED 0.52
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccccc1
InChIKey: MUJWBVGOOQHTTJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.39, ALogP 3.09, HBA 6, HBD 2, PSA 115.17, QED 0.71
Compound (SMILES): C=CCSSSCC=C
InChIKey: UBAXRAHSPKWNCX-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 178.35, ALogP 3.39, HBA 3, HBD 0, PSA 0, QED 0.35
Compound (SMILES): CC(=O)C1C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)CSSC1(C)C
InChIKey: GYFGNZUSQUDKII-HUYHNIRLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1561.86
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JKJKHYOUTNOITO-KEJHGIAHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human Melanocortin 5 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1590.86
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CN1CCc2ccc3oc(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: UCVKKWQVIIHPLH-CYBMUJFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from rat SERT
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): CCc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: BAAUEDJUTZLMAN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrenergic receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 265.81, ALogP 4.11, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
InChIKey: NYGANYRUZQPPGP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrenergic receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 300.58, ALogP 3.84, HBA 2, HBD 0, PSA 16.38, QED 0.73
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SOMDWKASWVBBJU-MCNSLWKMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration of peptide at 50% maximal cAMP generation (10e-10 to 10e-4 M)
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1443.72
Compound (SMILES): Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
InChIKey: ZHTBAYPUCDCQPX-UHFFFAOYSA-N
Target: Eosinophil peroxidase (SINGLE PROTEIN), Mus musculus
UniProt: P49290
Assay: Inhibition of mouse C-terminal His10 tagged MPO (Met16 to Thr718 residues) assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 242.24, ALogP 0.91, HBA 6, HBD 2, PSA 102.6, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: LEWMAZXEBPMBSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: ROMGJVVZNVJOPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NO
InChIKey: USQRZPGPLTUIHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 217.2, ALogP 0.05, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): O=S(=O)(NO)c1cccc(C(F)(F)F)c1
InChIKey: ZQFMPAUDTOJXIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 241.19, ALogP 1.37, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NO)cc1
InChIKey: XMJJPCJUQLGGND-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 187.22, ALogP 0.66, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)NO
InChIKey: GJCGJVYGHHRTHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 140.16, ALogP -1.23, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
InChIKey: YNYVAXYTOIAEND-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=S(=O)(NO)c1ccc(I)cc1
InChIKey: YNOGLIGOUAHYJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 299.09, ALogP 0.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1
InChIKey: UYGXLIUFUDWVHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: HHJKMUMZRIIHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.3, ALogP 1.58, HBA 4, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): O=c1cccccc1O
InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 122.12, ALogP 0.75, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: UIBGOVKOYKPDFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.25, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.65
Compound (SMILES): O=S(=O)(NO)c1ccc(F)cc1
InChIKey: BLBYFZDCNCBJTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 191.18, ALogP 0.49, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccccc1)NO
InChIKey: AUBKGBIPPZSEKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 187.22, ALogP 0.5, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: KTJYZIRNJPDNBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.11, ALogP 1.72, HBA 3, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=S(=O)(NO)C(Cl)(Cl)Cl
InChIKey: ACUCWGGAKLORQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 214.46, ALogP 0.62, HBA 3, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NO)c(C)c1
InChIKey: RRPKGUUYTHFUPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 215.27, ALogP 1.28, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1N
InChIKey: LSHFFFVFHVCTTH-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 218.23, ALogP -0.06, HBA 5, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): O=S(=O)(NO)C(F)(F)F
InChIKey: RFJAQRMGTCPTHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 165.09, ALogP -0.19, HBA 3, HBD 2, PSA 66.4, QED 0.53
Compound (SMILES): CCC1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(N)=O)CCCCNC1=O
InChIKey: XFQWSJOXRAVFGY-YQEGVIHVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 794.96, ALogP 1.3, HBA 7, HBD 9, PSA 268.78, QED 0.06
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: RAPHEYPJGISJNU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.43, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: XSOOLQYDISZIKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.14, ALogP 4.26, HBA 3, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: CDVYEYANHXGLCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 518.4, ALogP 4.16, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NO)cc1
InChIKey: CPWMZTRXCCYTDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.38, ALogP 0.89, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(C)C(=O)NO)cc1
InChIKey: QTXKDSNGGLBSKK-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 398.87, ALogP 2.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VDDKIBQLKXMKIW-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 458.79, ALogP 3.12, HBA 4, HBD 2, PSA 86.71, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O
InChIKey: HZOTZTANVBDFOF-PBCQUBLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 349.45, ALogP 2.69, HBA 4, HBD 1, PSA 86.46, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: VSJBIWYXNLUPIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.28, ALogP 1.19, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: RYXJSAHVNPQLMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 284.34, ALogP 2.38, HBA 4, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): NC(=O)CN1CC[C@@H](N2CC(=O)N3CCC[C@H]3C2=O)C1=O
InChIKey: NLFAWSYFHOAMBH-DTWKUNHWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p (Pre treated with 1 nM) calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 294.31, ALogP -2.09, HBA 4, HBD 1, PSA 104.02, QED 0.64
Compound (SMILES): O=C(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: HJAQLIVSMXUHPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.16, ALogP 0.84, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPJLTHNGOJRXMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 263.14, ALogP 1.05, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1
InChIKey: MBKXTRZDNQFIJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 203.22, ALogP 0.36, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: CSAFQHHGNGUQOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.19, ALogP 1.23, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 28070.3 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl
InChIKey: UTOKQYCFEAMQLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 252.63, ALogP 0.92, HBA 5, HBD 2, PSA 109.54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NO
InChIKey: CDRGZNIXJYUKQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: AUIKJLRMPLDORG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 334.22, ALogP 0.55, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
InChIKey: NYMBNSWXYHDBHB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney microsome aminopeptidase using L-Leu-p-nitroanilide as substrate after 30 mins
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 254.27, ALogP -0.7, HBA 4, HBD 4, PSA 99.66, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc[nH]c2[nH]1
InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using 19F peptide as substrate measured after 1.5 hrs by fluorescence method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 151.12, ALogP -0.46, HBA 2, HBD 3, PSA 81.51, QED 0.48
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: ZHENEPVPETWBJM-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 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-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 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChIKey: LTNZEXKYNRNOGT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GBQQHIUTXSUOPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 462.29, ALogP 2.75, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: HNXQLWUITFQYPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.32, ALogP 2.08, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: WWQRPJINVFSPDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 320.19, ALogP 0.17, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VLTOUUSTKONGKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 504.37, ALogP 3.77, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XFNJKSWXHKYCFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.4, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.22
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(O)cc1
InChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human wild type adenosine A2B receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.39, ALogP 2.8, HBA 7, HBD 3, PSA 135.4, QED 0.62
Compound (SMILES): CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: STWCTQDLUUVJMC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.27, ALogP 2.25, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.25, ALogP 1.86, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DUCBSHDQTBWWLC-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 510.76, ALogP 3.79, HBA 4, HBD 2, PSA 86.71, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(C)C(=O)NO)cc1
InChIKey: HLJHTDAQDAFOFS-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 409.42, ALogP 1.69, HBA 7, HBD 2, PSA 139.08, QED 0.38
Compound (SMILES): O=S(=O)(NO)c1ccc(Br)cc1
InChIKey: PORUPJYSNWMWCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 252.09, ALogP 1.12, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: DJASZHFLBWUJAJ-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 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: UGZOJBSDACNWAB-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 521.31, ALogP 3.05, HBA 6, HBD 2, PSA 129.85, QED 0.22
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: IWTGCCHOUSDKHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 476.32, ALogP 3.14, HBA 4, HBD 2, PSA 86.71, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)NO)cc1
InChIKey: VOESHNWTIDIZCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase II
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 274.3, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): Nc1ccc(S(=O)(=O)NO)cc1
InChIKey: HBZIAYRTJNOIOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 188.21, ALogP -0.06, HBA 4, HBD 3, PSA 92.42, QED 0.45
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: SNYKGOMEURTYMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bCA -IV
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.35, ALogP 2.47, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOICVMMVGWPRCC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS-21680 from human Adenosine A3 receptor expressed in HEK293 cells at 10000 nM
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): Nc1nc(C2=C3C(=Nc4ccccc43)C(=O)NCC2)c(O)[nH]1
InChIKey: RZEPRPGFGRQXDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: In vitro inhibitory concentration against checkpoint kinase 1 (Chk1) by using [gamma-33P]-ATP] as radioligand
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.3, ALogP 1.21, HBA 5, HBD 4, PSA 116.39, QED 0.63
Compound (SMILES): C[C@]1(/C=C/c2cncs2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: MXGCFDVNRRWXED-ORTLZNSKSA-N
Target: Penicillin-binding protein 2b (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9XDB3
Assay: Compound was tested for inhibition of Penicillin-binding protein 3 from Staphylococcus aureus (Schoch).
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.37, ALogP 0.35, HBA 6, HBD 1, PSA 104.64, QED 0.8