lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(OCCc4c[nH]c5ccccc45)nc32)[C@H](O)[C@@H]1O
InChIKey: LMJAPBLXLKIKOZ-GRXQJBFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.49, ALogP 0.27, HBA 10, HBD 5, PSA 173.43, QED 0.26
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@H](C)N
InChIKey: BUJAGSGYPOAWEI-VIFPVBQESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 192.26, ALogP 1.59, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): Nc1nc(OCCc2c[nH]c3ccc(I)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RPHVWFYWABZLPJ-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 552.33, ALogP 0.73, HBA 10, HBD 5, PSA 164.56, QED 0.22
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c3cc(Br)ccc32)cc1
InChIKey: UYCUBIIOTMERRH-HUBRGWSESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 659.52, ALogP 1.9, HBA 13, HBD 4, PSA 187.84, QED 0.19
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Cl)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEBJMUICJFPGLR-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 460.88, ALogP 0.78, HBA 10, HBD 5, PSA 164.56, QED 0.28
Compound (SMILES): O=C(Oc1cccnc1)c1cccs1
InChIKey: GVVPOBOYVLCUFS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus isolate Tor2 3C-like protease by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 205.24, ALogP 2.36, HBA 4, HBD 0, PSA 39.19, QED 0.71
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=N)N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QMUIGEKTFVSTGA-FLNNQWSLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.34, ALogP -2.11, HBA 9, HBD 6, PSA 184.29, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#C[C@@H](O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-UQDAOCEXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): Nc1nc(OCCc2c[nH]c3cc(Br)ccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OXLUZSPXALFOBX-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.33, ALogP 0.89, HBA 10, HBD 5, PSA 164.56, QED 0.26
Compound (SMILES): CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: NFMJXEMKAVCGPF-IOSLPCCCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.3, ALogP -1.58, HBA 10, HBD 4, PSA 148.77, QED 0.52
Compound (SMILES): Nc1nc(OCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VHMUQIWMOXQFBP-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.44, ALogP 0.37, HBA 10, HBD 4, PSA 148.77, QED 0.55
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccco1
InChIKey: DWJOEJDGHVXXEB-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  1391.38 nM (pChEMBL 5.85699987411499)
Descriptors: MW 223.62, ALogP 2.55, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc2ccccc2o1
InChIKey: QHBWMDVARYUYJW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 273.68, ALogP 3.7, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): Nc1nc(OCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LNJMSJMYTVMMGS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 387.4, ALogP -0.36, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UDWLAWJOABGYPL-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 401.42, ALogP 0.03, HBA 10, HBD 4, PSA 148.77, QED 0.4
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccccc1
InChIKey: RXXILUSATOQNRG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 233.65, ALogP 2.95, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccco1
InChIKey: HMICIXHTRIFAET-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N terminal his tagged SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 268.07, ALogP 2.66, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): Nc1nc(OCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VZCKGCMWUBEJIH-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.45, ALogP 0.42, HBA 10, HBD 4, PSA 148.77, QED 0.38
Compound (SMILES): C[C@@H](CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c1ccccc1
InChIKey: SMVWSEWROWANMH-KFAHYOAQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 415.45, ALogP 0.59, HBA 10, HBD 4, PSA 148.77, QED 0.43
Compound (SMILES): Nc1nc(OCCc2ccccc2F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: HZNIOQJYVBRCCU-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2cccc(F)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VJSICGUJMFZSKL-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cccs1
InChIKey: DJOJRYLDSBEZMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.31, ALogP 1.94, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc2ccccc2[nH]1
InChIKey: LJTINUKMKJKLBT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): Nc1nc(OCCc2ccc(F)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WJXSIJUIBOTFHQ-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat brain cortex
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.39, ALogP -0.22, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LCDBQJZQQFLFGG-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.46, ALogP 0.79, HBA 10, HBD 4, PSA 148.77, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCOc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c3ccccc32)cc1
InChIKey: XLGOPZUMYJVFMX-HUBRGWSESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 580.62, ALogP 1.14, HBA 13, HBD 4, PSA 187.84, QED 0.21
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cc2ccccc2s1
InChIKey: MNUHXGJUYTWVLU-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 289.74, ALogP 4.17, HBA 4, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cscn1
InChIKey: CSEAAOWXHPFATP-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3C-like protease
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 240.67, ALogP 2.41, HBA 5, HBD 0, PSA 52.08, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Oc2cncc(Cl)c2)c1
InChIKey: UIXQHURPUVBNCZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 263.68, ALogP 2.96, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COC(=O)C1(c2ccc([N+](=O)[O-])cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BBKFUZZJHOHATF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 410.47, ALogP 3.01, HBA 6, HBD 1, PSA 92.91, QED 0.45
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: XYCUTALELYDXDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 363.5, ALogP 4.07, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1c(O)cc2oc3c(c(=O)c2c1O)-c1ccc(O)cc1OC3O
InChIKey: NCWLTPKGFNPAMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 328.28, ALogP 2.27, HBA 7, HBD 4, PSA 120.36, QED 0.5
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: GOIBXJYEIIEIPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 377.53, ALogP 4.38, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): COC(=O)C1(c2ccc(OC)cc2)CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: KNKFPQOWTXYRMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 393.53, ALogP 4.08, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1c(O)cc2oc3c(c(=O)c2c1O)-c1ccccc1OC3O
InChIKey: YVVDYYFGAWQOGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.28, ALogP 2.56, HBA 6, HBD 3, PSA 100.13, QED 0.59
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: MSLGREMSTUKUEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 397.95, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COC(=O)C1(c2ccc([N+](=O)[O-])cc2)CC1CN1CCC(Cc2ccccc2)CC1
InChIKey: JJMGVDUEBPUOGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 408.5, ALogP 3.98, HBA 5, HBD 0, PSA 72.68, QED 0.39
Compound (SMILES): COC1Oc2ccccc2-c2c1oc1cc(O)c(C)c(O)c1c2=O
InChIKey: TXTGITRXQUOAJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production by reduction of PGH2 with stannous chloride by enzyme immunoassay
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 326.3, ALogP 3.22, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCN(c2ccccn2)CC1
InChIKey: JGRTUMOIEPJXEV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 1328 nM (pChEMBL 5.880000114440918)
Descriptors: MW 351.45, ALogP 2.33, HBA 5, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCN(c2ccccn2)CC1
InChIKey: SWGWTBOZTKJVHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.48, ALogP 2.64, HBA 5, HBD 0, PSA 45.67, QED 0.76
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(Br)c1)/C=C/c1ccc(O)c(Br)c1
InChIKey: MFFJMPAOJWWEKY-XVVYLEPSSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-p300 HAT assessed as histone acetylation
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 466.13, ALogP 5.36, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCN(c2ncccn2)CC1
InChIKey: DHUJPSZBQNBACM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 3088 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.44, ALogP 1.73, HBA 6, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCN(c2ncccn2)CC1
InChIKey: YDIFERBWWDDTIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.46, ALogP 2.04, HBA 6, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13
InChIKey: HSIBGVUMFOSJPD-NXWOVTFFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at rat SERT expressed in HeLa cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.44, ALogP 3.94, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): COC(=O)C1(c2ccc(OC)cc2)CC1CN1CCN(c2ccccn2)CC1
InChIKey: WNFYENWICXMXHB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.48, ALogP 2.34, HBA 6, HBD 0, PSA 54.9, QED 0.72
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CC1CN1CCN(c2ccccn2)CC1
InChIKey: BRQLSMYVLSQFBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.89, ALogP 2.99, HBA 5, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): COC(=O)C1(c2ccc(OC)cc2)CC1CN1CCN(c2ncccn2)CC1
InChIKey: BYBMZGBJJJZZHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 2028 nM (pChEMBL 5.690000057220459)
Descriptors: MW 382.46, ALogP 1.74, HBA 7, HBD 0, PSA 67.79, QED 0.71
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CC1CN1CCN(c2ncccn2)CC1
InChIKey: JSJZBMMECIILOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.88, ALogP 2.38, HBA 6, HBD 0, PSA 58.56, QED 0.74
Compound (SMILES): COC(=O)N1CCC(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1
InChIKey: ZZBAWCBCWCEDEZ-IHLOFXLRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 767.77, ALogP 1.98, HBA 8, HBD 7, PSA 254.76, QED 0.08
Compound (SMILES): COCCOC(=O)N1CCC(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1
InChIKey: AUDIQCCWEQPRPG-ZWXJPIIXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 811.83, ALogP 1.99, HBA 9, HBD 7, PSA 263.99, QED 0.06
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)OCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: CDFBILCSLIXYOV-XDSPJLLDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 843.87, ALogP 3.55, HBA 8, HBD 7, PSA 254.76, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)OCCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: GJDWMFBZQRYJAV-AARKOHAPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 857.9, ALogP 3.59, HBA 8, HBD 7, PSA 254.76, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)CCCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: CSYDRLPRAXGORY-AMAPPZPBSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 855.93, ALogP 3.76, HBA 7, HBD 7, PSA 245.53, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)CCCCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: RDNVRVNSUUMJFQ-RGULYWFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 869.95, ALogP 4.15, HBA 7, HBD 7, PSA 245.53, QED 0.04
Compound (SMILES): Cc1ccc2c(ccn2CCC(=O)N2CCC(NC(=O)[C@@H](CC(=O)O)Cc3ccc(CP(=O)(O)O)cc3)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc3ccc4ccccc4c3)CC2)c1
InChIKey: RQRRMQVQIOYEMU-RGULYWFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 894.96, ALogP 4.09, HBA 8, HBD 7, PSA 250.46, QED 0.04
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)NCCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: LJSJAGQZTSOEQD-AARKOHAPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 856.91, ALogP 3.16, HBA 7, HBD 8, PSA 257.56, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(S(=O)(=O)CCc2ccccc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: YMLAPUPTQSWUIJ-AARKOHAPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 877.95, ALogP 2.78, HBA 8, HBD 7, PSA 262.6, QED 0.05
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)CCN(C(=O)OCc2ccc(C(=O)O)cc2)CC1)C(=O)NCCCc1ccc2ccccc2c1
InChIKey: NBAXFTCVRPLXBN-XDSPJLLDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to Grb2-SH2 domain by surface plasmon resonance
Measurement: Kd = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 887.88, ALogP 3.25, HBA 9, HBD 8, PSA 292.06, QED 0.05
Compound (SMILES): COC(=O)C1(c2ccc([N+](=O)[O-])cc2)CC1CN1CCN(c2ccccn2)CC1
InChIKey: RYUHVUXYQATEMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.45, ALogP 2.24, HBA 7, HBD 0, PSA 88.81, QED 0.42
Compound (SMILES): COC(=O)C1(c2ccc(N)cc2)CC1CN1CCN(c2ccccn2)CC1
InChIKey: MZKDCLUYXDNCBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 1.92, HBA 6, HBD 1, PSA 71.69, QED 0.64
Compound (SMILES): COC(=O)C1(c2ccc([N+](=O)[O-])cc2)CC1CN1CCN(c2ncccn2)CC1
InChIKey: CSVAQHRLHGGGMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.44, ALogP 1.64, HBA 8, HBD 0, PSA 101.7, QED 0.41
Compound (SMILES): COC(=O)C1(c2ccc(N)cc2)CC1CN1CCN(c2ncccn2)CC1
InChIKey: OCYRDLWYJRXPJV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 1.31, HBA 7, HBD 1, PSA 84.58, QED 0.63
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(C(=O)O)c1)/C=C/c1ccc(O)c(C(=O)O)c1
InChIKey: WVYCSVFXTFQCTM-XVVYLEPSSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-p300 HAT assessed as histone acetylation
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.35, ALogP 3.23, HBA 6, HBD 5, PSA 152.36, QED 0.27
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: UNOGZCNQPVUIQG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 365.47, ALogP 3.1, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): COC(=O)C1(c2ccc(C)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: BDSYECBSUUOPCT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig sigma1 opioid receptor by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.5, ALogP 3.41, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): COC(=O)C1(c2ccc(OC)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: HPDLWFJHJQWBLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 395.5, ALogP 3.11, HBA 5, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CC1CN1CCC(O)(c2ccccc2)CC1
InChIKey: XPNZBHKTKPGITL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from guinea pig brain sigma 1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1cc(O)c2c(=O)c3c(oc2c1)C(OC)Oc1c(O)cccc1-3
InChIKey: AEWYTSRFBZXCNI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in human HEK293 cells assessed as maximal mitoxantrone accumulation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 2, PSA 98.36, QED 0.74
Compound (SMILES): COc1cc2oc3c(c(=O)c2c(O)c1C)-c1cccc(O)c1OC3OC
InChIKey: KZXDJFLGVUVMJX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in human HEK293 cells assessed as maximal mitoxantrone accumulation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.33, ALogP 3.23, HBA 7, HBD 2, PSA 98.36, QED 0.73
Compound (SMILES): Cc1cc(=O)cc(NCc2ccccc2)s1
InChIKey: HXWKCRNXZBDNEJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.32, ALogP 3.03, HBA 3, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C)c1cc(=O)cc(N2CCOCC2)s1
InChIKey: AWDQFPIPWUUVQD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 239.34, ALogP 2.07, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(=O)cc(N2CCOCC2)s1
InChIKey: HCEFXOMYHGQVRM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.37, ALogP 2.24, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Oc1ccc(/C=N/Nc2ccccc2)cc1
InChIKey: YHAWESUIYFBDOI-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): COc1ccc(N/N=C/c2ccc(O)cc2)cc1
InChIKey: LCQIFXVKHXEZAW-XNTDXEJSSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 242.28, ALogP 2.85, HBA 4, HBD 2, PSA 53.85, QED 0.64
Compound (SMILES): COc1ccc(N/N=C/c2ccc(O)c(F)c2)cc1
InChIKey: ZZQLYXBRSKKOCL-CXUHLZMHSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 260.27, ALogP 2.99, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): N[C@@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@H]1c1cc(F)c(F)cc1F
InChIKey: DIRIFWIKLRTNMB-SUMWQHHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 392.38, ALogP 2.72, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(CCN2C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)CC2=O)cc1
InChIKey: JCQUUJJIHVDGMV-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.46, ALogP 2.39, HBA 4, HBD 1, PSA 80.47, QED 0.74
Compound (SMILES): COc1ccc(N/N=C/c2ccc(O)c(Cl)c2)cc1
InChIKey: BZGKUKURHYXSPX-CXUHLZMHSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 276.72, ALogP 3.5, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): COc1ccc(N/N=C/c2ccc(O)c(Br)c2)cc1
InChIKey: SGYYJOIRRPQOED-CXUHLZMHSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.17, ALogP 3.61, HBA 4, HBD 2, PSA 53.85, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1ccc(O)cc1
InChIKey: AHPMZHTYSZCTMY-UXBLZVDNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 194.19, ALogP 1.08, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(CCN2C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)CC2=O)c1
InChIKey: GLUOLZICVAKESK-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.46, ALogP 2.39, HBA 4, HBD 1, PSA 80.47, QED 0.74
Compound (SMILES): N[C@H]1CN(CCc2cccc(C(=O)O)c2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QXKPQSPVHRYOGI-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.38, ALogP 2.69, HBA 3, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)sc(N2CCOCC2)c1
InChIKey: QBJPENNTKVCZIW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.57, ALogP 5.23, HBA 6, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(O)cc1
InChIKey: NZVWFMVXQQJWEX-YRNVUSSQSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 208.22, ALogP 1.47, HBA 4, HBD 2, PSA 70.92, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N/N=C/c1ccc(O)cc1
InChIKey: QMJJNDMTFBIPCW-MDWZMJQESA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 236.27, ALogP 2.25, HBA 4, HBD 2, PSA 70.92, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)OCc1ccccc1
InChIKey: ZXQWQVGPAAMFOQ-MHWRWJLKSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.29, ALogP 2.65, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): N[C@H]1CN(C(=O)Nc2ccccc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: GXDGJTKUNILPNS-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.34, ALogP 2.98, HBA 3, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): Oc1noc(C2CCNCC2)c1C(Br)c1ccc2ccccc2c1
InChIKey: ONIHNTIPKYMTGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.28, ALogP 4.48, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): Cc1cc(=O)cc(OCC(F)(F)F)s1
InChIKey: LWDMVRCCKHJTLV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.2, ALogP 2.36, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1
InChIKey: XQVIULGXTLHWJS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 298.37, ALogP 2.48, HBA 5, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): O=c1cc(-c2ccc(N3CCOCC3)cc2)sc(N2CCOCC2)c1
InChIKey: XCUZXPQUYMLRJD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.46, ALogP 2.45, HBA 6, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): COc1ccc(COC(=O)N/N=C/c2ccc(O)cc2)cc1
InChIKey: LEXUDEGXTNXGPR-LICLKQGHSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.31, ALogP 2.66, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): N[C@H]1CN(c2cc(-c3ccccc3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: LBUHTPXJCCCJGI-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 398.39, ALogP 3.41, HBA 4, HBD 1, PSA 72.11, QED 0.69
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)CC3=O)ncn2)c1
InChIKey: QIEGWZCSDXFINY-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.48, ALogP 2.81, HBA 6, HBD 1, PSA 106.25, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)sc2c1CCCC2
InChIKey: WKGWZCZQEWAASL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 251.35, ALogP 1.82, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)sc(N2CCOCC2)c1Br
InChIKey: INRJDEVRCRTKFT-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.7, ALogP 4.03, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)sc(N2CCOCC2)c1Cl
InChIKey: PDYMGOJZLOUNPK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.7, ALogP 4.03, HBA 4, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ncnc(N3C[C@H](N)[C@@H](c4cc(F)c(F)cc4F)CC3=O)n2)c1
InChIKey: DVVYKAAFUGOJEV-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.47, ALogP 2.21, HBA 7, HBD 1, PSA 119.14, QED 0.57
Compound (SMILES): N[C@H]1CN(c2cc(N3CCCC3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: SWTNFQIJECBFOV-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 391.4, ALogP 2.34, HBA 5, HBD 1, PSA 75.35, QED 0.81
Compound (SMILES): Oc1cc(-c2ccc(Cl)cc2)nc(N2CCOCC2)c1
InChIKey: PETWHCAMQFMDRM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 290.75, ALogP 2.94, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(O)cc(N3CCOCC3)n2)cc1
InChIKey: JVVASCYDQJIEBQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.3, HBA 5, HBD 1, PSA 54.82, QED 0.94
Compound (SMILES): COc1cc(-c2ccc(Cl)cc2)nc(N2CCOCC2)c1
InChIKey: KHROEABHFCIAIP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.78, ALogP 3.25, HBA 4, HBD 0, PSA 34.59, QED 0.87
Compound (SMILES): N[C@H]1CN(c2cc(N3CCCCC3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: KBWXLLHNQFFDNO-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.42, ALogP 2.73, HBA 5, HBD 1, PSA 75.35, QED 0.8
Compound (SMILES): CCN(CC)c1cc(N2C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)CC2=O)ncn1
InChIKey: UMLISSSVRDFDRY-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.41, ALogP 2.59, HBA 5, HBD 1, PSA 75.35, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(OC)cc(N3CCOCC3)n2)cc1
InChIKey: WCWLNHHFNWSOFP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 2.6, HBA 5, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): CCOc1cc(-c2ccc(Cl)cc2)nc(N2CCOCC2)c1
InChIKey: JHALSHWSPKIYMM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.8, ALogP 3.64, HBA 4, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: LKUGIJRTOCZQPS-ABAIWWIYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.38, ALogP 2.59, HBA 5, HBD 1, PSA 75.35, QED 0.6
Compound (SMILES): N[C@H]1CN(c2cc(N3CC[C@@H](O)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CQYNEYNAGPMZNH-SIVJFFJCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 407.4, ALogP 1.31, HBA 6, HBD 2, PSA 95.58, QED 0.75
Compound (SMILES): N[C@H]1CN(c2ccccc2)C(=O)C[C@@H]1c1ccccc1Cl
InChIKey: NYWTUQDFNDEXFQ-ZBFHGGJFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.79, ALogP 3.19, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N[C@H]1CN(c2cc(N3CCn4cc(C(F)(F)F)nc4C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CFIDOJGSVPSBDH-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.43, ALogP 2.98, HBA 7, HBD 1, PSA 93.17, QED 0.43
Compound (SMILES): N[C@H]1CN(Cc2ccccc2)C(=O)C[C@@H]1c1ccccc1Cl
InChIKey: RZXYZLSQQRBKEF-WBVHZDCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.82, ALogP 3.18, HBA 2, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(-c3cc(=O)cc(N4CCOCC4)s3)c2)c1
InChIKey: PQHKLPXLPLFMLU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.51, ALogP 4.24, HBA 5, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): N[C@H]1CN(CC2CCCCC2)C(=O)C[C@@H]1c1ccccc1Cl
InChIKey: UIOSCQYQVHIRSL-WBVHZDCISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 320.86, ALogP 3.56, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): N[C@H]1CN(Cc2ccccc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: XWRVVEUKZPPSRU-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.34, ALogP 2.95, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): O=c1cc(-c2ccccc2F)oc(N2CCOCC2)c1
InChIKey: KEFKIGKCQBMOET-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 275.28, ALogP 2.28, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): N[C@H]1CN(CCc2ccccc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: JSLGFCYDVSMEIL-KDOFPFPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.37, ALogP 2.99, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1
InChIKey: KLKHVLINJXRNBG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Antagonist activity at human GABAA alpha-1-beta-2-gamma-2 receptor expressed in mouse tsA201 cells by FMP red assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 320.39, ALogP 4.18, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): N[C@H]1CN(CCCc2ccccc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HUNOXIPHZLUZRW-BEFAXECRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.39, ALogP 3.38, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): C[C@H](CN1C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)CC1=O)c1ccccc1
InChIKey: VGILFTBJBXCPNX-PEELUZDISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.39, ALogP 3.55, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): Cc1c(N2CCOCC2)oc(-c2ccccc2)cc1=O
InChIKey: MQENBEDBGPLYDQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 2.45, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): Cc1c(N2CCOCC2)oc(-c2ccc(Cl)cc2)cc1=O
InChIKey: XPLPAQZISDCNAJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.76, ALogP 3.11, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): N[C@H]1CN(CCN2CCOCC2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: WGSYKGXNTPJZEZ-WBMJQRKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 357.38, ALogP 1.08, HBA 4, HBD 1, PSA 58.8, QED 0.82
Compound (SMILES): O=c1cc(N2CCOCC2)occ1-c1ccccc1
InChIKey: YVGIGVQBLFWUKW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 2.14, HBA 4, HBD 0, PSA 42.68, QED 0.83