lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIKey: PJVJLPSYNZOOCE-JWQCQUIFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.59, ALogP 3.74, HBA 4, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: GRDGNNDMWJNVER-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 478.16, ALogP 7.52, HBA 3, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](Cc1cccc2cccnc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: URVVMIUWONGKFU-IAGOWNOFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 400.48, ALogP 1.57, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1
InChIKey: AOPYXKATLYBNDC-IERDGZPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 442.56, ALogP 2.81, HBA 4, HBD 5, PSA 123.32, QED 0.29
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: OFIZOTOQCJTVRO-UTKZUKDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.58, ALogP 3.06, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): c1ccc(CCCNCC2CCc3ccc4[nH]ccc4c3C2)cc1
InChIKey: ZBSUSNSHVMDYGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.46, ALogP 4.5, HBA 1, HBD 2, PSA 27.82, QED 0.64
Compound (SMILES): CCOc1cc(N2CCCNCC2)cnc1Br
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.2, ALogP 2.04, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): FCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: SYLQLALDNDYPPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat brain, using [3H](-)-sulpiride as radioligand.
Measurement: Ki = 11993 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.25, ALogP 3.51, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Brc1ccc(N2CCCNCC2)cn1
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 256.15, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NATZFOMSDOBVCC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: BOPGBYFJKNADGK-VWNXMTODSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.62, ALogP 2.36, HBA 5, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: QGSBCBLFBNGHAE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 658.7, ALogP 5.08, HBA 13, HBD 2, PSA 189.53, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ncccn2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: YDIGUOCUKLHGNZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 630.64, ALogP 4.26, HBA 13, HBD 2, PSA 189.53, QED 0.19
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: GVFSLSBQCUQRBA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.5, ALogP 4.79, HBA 2, HBD 1, PSA 36.1, QED 0.61
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: UERVOFQYSXXVIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 346.47, ALogP 4.75, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LEMZVNAIJCRNJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 310.44, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCCc1ccccc1)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCCCO[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: XQEHCUFTCDJVSN-ZWKOTPCHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.49, ALogP 1.41, HBA 5, HBD 5, PSA 132.55, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1
InChIKey: SBOCVCYAEHVMEA-UZLBHIALSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444.53, ALogP 1.61, HBA 5, HBD 4, PSA 123.76, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C
InChIKey: BAYJYFFPKRGRAF-BEFAXECRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.53, ALogP 1.21, HBA 6, HBD 4, PSA 138.62, QED 0.28
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: DRZSKJBSLSLPQN-IOMROCGXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 440.54, ALogP 2.54, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: UKNOMEZXDWRZAF-GSMMQLOJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 506.6, ALogP 2.53, HBA 5, HBD 6, PSA 143.55, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: UKNOMEZXDWRZAF-GMQRUSHYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 506.6, ALogP 2.53, HBA 5, HBD 6, PSA 143.55, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)OC(C)C
InChIKey: UHJDYMMCTFTTSW-JKSUJKDBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.44, ALogP 0.63, HBA 5, HBD 5, PSA 132.55, QED 0.32
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCCC1
InChIKey: NGIYDDHHYYPZFT-UTKZUKDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.56, ALogP 2.77, HBA 4, HBD 4, PSA 114.53, QED 0.35
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)(C)C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: XPOWMKNHKCJZNA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 649.77, ALogP 6.7, HBA 10, HBD 2, PSA 150.86, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(C)C)nc1OCCOC(=O)Nc1ccccn1
InChIKey: PWHUJWODHSRAIM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 635.74, ALogP 6.52, HBA 10, HBD 2, PSA 150.86, QED 0.16
Compound (SMILES): CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOC(=O)Nc2ccccn2)n1
InChIKey: ZYPQETRCACBJNS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 635.74, ALogP 6.35, HBA 10, HBD 2, PSA 150.86, QED 0.16
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOC)CC(C)C
InChIKey: GBFCSIJILLHVFK-KDOFPFPSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.5, ALogP 1.67, HBA 4, HBD 4, PSA 112.32, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: NITYDPDXAAFEIT-CXAGYDPISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.47, ALogP 1.5, HBA 4, HBD 5, PSA 123.32, QED 0.33
Compound (SMILES): CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: SLZZXDGACSPBLI-UTKZUKDTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 444.58, ALogP 3.2, HBA 4, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): CCCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: YSZLQAVPFNEECF-BEFAXECRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 416.52, ALogP 2.42, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCNCC3)[C@H]2C(=O)O)CC1)C(C)C
InChIKey: LICYULLQPIZDET-MSOLQXFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity of compound against Coagulation factor X was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 466.58, ALogP 1.84, HBA 6, HBD 2, PSA 119.49, QED 0.57
Compound (SMILES): N=c1sccn1Cc1ccc(Cl)nc1
InChIKey: RLSQXMJPNPUPPZ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Inhibition of [3H]alpha-BGT binding to alpha1 nicotinic acetylcholine receptor in Homo sapiens (human) TE671 cells co-expressing gammaalpha1deltabeta1 nicotinic acetylcholine receptor subunits
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.7, ALogP 2.13, HBA 4, HBD 1, PSA 41.67, QED 0.78
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1
InChIKey: QUSCQVGYLGWIJY-NRYAXDJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 478.59, ALogP 3.63, HBA 4, HBD 5, PSA 123.32, QED 0.21
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccncc1)C(=O)NCCc1ccc(O)cc1
InChIKey: LUZFASJCLDTWLF-TZIWHRDSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.54, ALogP 1.73, HBA 6, HBD 5, PSA 140.65, QED 0.24
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: OOJYMKAJOJBARX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 637.68, ALogP 3.64, HBA 13, HBD 2, PSA 176.22, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: BWPZARSJOUWFCK-XXBNENTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.57, ALogP 3.07, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCCN1CCOCC1
InChIKey: CVRRBTAXFZBMPH-KAYWLYCHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 538.69, ALogP 2.78, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1
InChIKey: VKWHTWCAMYPFQG-KUHUBIRLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 414.51, ALogP 2.03, HBA 4, HBD 5, PSA 123.32, QED 0.3
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)C
InChIKey: VWIDRIAWTQJPLN-KDOFPFPSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.5, ALogP 1.84, HBA 4, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: MOPRTFSMCQNUCT-HUUCEWRRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 349.43, ALogP 1.02, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: WSLVLAZYRCUHNL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 242.37, ALogP 3.37, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CCNCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: KXJZFAQLRGGYSV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 663.76, ALogP 5.09, HBA 12, HBD 3, PSA 175.78, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCSCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: FCGUSVKFZTVUQB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 681.8, ALogP 5.17, HBA 13, HBD 2, PSA 166.99, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: MXLGWPUNPPHJQC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 665.73, ALogP 4.46, HBA 13, HBD 2, PSA 176.22, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: LICFKTFLYQYXDH-ZIAGYGMSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 350.42, ALogP 0.41, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO
InChIKey: JBXOGQUSYPCSQK-KDOFPFPSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 418.49, ALogP 0.86, HBA 5, HBD 6, PSA 143.55, QED 0.24
Compound (SMILES): CC[C@@]12CCN(CCc3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-SFTDATJTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1
InChIKey: GNHMOHGVWISYSN-IERDGZPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 454.53, ALogP 2.66, HBA 5, HBD 5, PSA 136.46, QED 0.22
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CC[C@@]12CCN(C)C[C@]1(C)Oc1ccc(O)cc12
InChIKey: JLIYLESQEZRJMX-GJZGRUSLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1cc2c3c(ccc2[nH]1)CCC(N1CCCC1)C3
InChIKey: ZHYVAHQXIANQII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 240.35, ALogP 3.12, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
InChIKey: OJCKRNPLOZHAOU-UGKRXNSESA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of Plasmodium falciparum Threonyl tRNA synthetase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.65, ALogP 4.64, HBA 6, HBD 3, PSA 127.85, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): c1cc2c3c(ccc2[nH]1)CCC(N1CCCCCC1)C3
InChIKey: GQADRQLOQQESDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 268.4, ALogP 3.9, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1N
InChIKey: BNBHRFGMJAMOPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 356.39, ALogP 3.95, HBA 7, HBD 2, PSA 120.64, QED 0.73
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki < 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): Nc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: VYNIUBZKEWJOJP-RBBKRZOGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: AVRQNXKPTRWLBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.39, ALogP 4.32, HBA 6, HBD 2, PSA 97.42, QED 0.73
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GMWZSACWHHMURD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.6, ALogP 4.69, HBA 3, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): CC[C@@]12CCN(CC3CCCC3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: QJYGDLAENIWKNF-OALUTQOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 301.43, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: KTXLAHKXAQGXAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.37, ALogP 4.28, HBA 8, HBD 1, PSA 137.76, QED 0.51
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C
InChIKey: KCCUCWCDLCVQBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.43, ALogP 4.33, HBA 7, HBD 2, PSA 123.72, QED 0.66
Compound (SMILES): CCCN(CCCOc1cccc(Cl)c1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: INAFJGHXLCGHAU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.96, ALogP 5.86, HBA 2, HBD 1, PSA 28.26, QED 0.48
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: AAYJEWYLPYARLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.54, ALogP 5.38, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: GCKZXLFIXXZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Percent displacement of [3H]DPCPX binding in human adenosine A2B receptor expressed in COS-7 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: BYARTTHGWGIRGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.23, ALogP 3.97, HBA 6, HBD 2, PSA 100.51, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc3c(c(Oc4cc(C(=N)N)ccc4O)n2)NC(=O)CN3)c1
InChIKey: DOZWXXUWHDLZMJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 463.45, ALogP 2.12, HBA 9, HBD 5, PSA 175.78, QED 0.27
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
InChIKey: VKQKEROEGYSHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 419.29, ALogP 5.09, HBA 6, HBD 2, PSA 97.42, QED 0.61
Compound (SMILES): CCN1c2ncc(Cl)cc2C(=O)N(C)c2cccnc21
InChIKey: YLXPDKXMSNKKBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: OFZPTYFLZZXCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 355.45, ALogP 5.4, HBA 5, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 353.43, ALogP 4.74, HBA 5, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)nc3c2NC(=O)CO3)c1
InChIKey: CGKDNHKMKYUGJQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibitory activity against bovine trypsin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 2.08, HBA 9, HBD 4, PSA 172.98, QED 0.31
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(CCO)n1
InChIKey: LDQUUHYSEIMRAJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.23, ALogP 4.21, HBA 4, HBD 2, PSA 75.35, QED 0.7
Compound (SMILES): O=C(NCc1nn[nH]n1)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: JPMLNAZNRRYWQE-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 491.34, ALogP 4.35, HBA 7, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity of compound against Coagulation factor X was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: CJQLPOBRKZCBHK-VXGBXAGGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIKey: JHRIMEDFWCLALJ-PVAVHDDUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 404.47, ALogP 0.47, HBA 5, HBD 6, PSA 143.55, QED 0.27
Compound (SMILES): Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LIBNIJRKGCRKDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 411.33, ALogP 5.62, HBA 5, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3cccnc3)cc2)c(Cl)c1
InChIKey: VIKLLMSXXJAPQB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 434.29, ALogP 4.88, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3ccccn3)cc2)c(Cl)c1
InChIKey: XSQZDTHEDIJOJK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.29, ALogP 4.88, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIKey: OKGPERFMUXABQD-UTUOFQBUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.3
Compound (SMILES): CCCNC1CCc2ccc3[nH]ccc3c2C1
InChIKey: HFQNQSPPIPXJLL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 228.34, ALogP 3.02, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): NC1=NCCO1
InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthase (iNOS) in mice
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 86.09, ALogP -0.67, HBA 3, HBD 1, PSA 47.61, QED 0.42
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: LKZLTYJYIKHOJY-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N/Y181C double mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.36, ALogP 3.77, HBA 7, HBD 1, PSA 107.51, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): CCCNC1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HUISJGMFDCMBAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 256.35, ALogP 2.84, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C
InChIKey: IVFPKTAJBISJDW-YKSBVNFPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity towards 72 kDa gelatinase (Matrix metalloprotease-2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.59, ALogP 3.24, HBA 4, HBD 4, PSA 112.32, QED 0.3
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: HOULTIREPNOFQE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 678.77, ALogP 5.23, HBA 12, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(S(C)(=O)=O)c3c2C1
InChIKey: WXMITIKKXMDVPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 348.51, ALogP 3.55, HBA 3, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(SC)c3c2C1
InChIKey: YGRQUNNODUOAHB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.51, ALogP 4.87, HBA 2, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WITNHWMYHWWIIQ-FTJBHMTQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.61, ALogP 5.37, HBA 5, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PRCYQPWWULRKLG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human phosphodiesterase 5
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C)c3c2C1
InChIKey: BLMNALZUWKHXKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.45, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V82A) mutant
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61