lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Nc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QLUTYDCNNSXFHZ-NFPFDFKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 788.17, ALogP 11.07, HBA 5, HBD 1, PSA 61.88, QED 0.11
Compound (SMILES): CCCCCCCCc1ccc(CCCCCCC2OCC(COP(=O)([O-])O)O2)cc1.[K+]
InChIKey: UUBLVPAFODDZAX-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.56, ALogP 5.93, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-XHYZWKIJSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP(=O)([O-])O)O1.[K+]
InChIKey: XPLLOSDMHARKBM-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.53, ALogP 5.87, HBA 4, HBD 2, PSA 85.22, QED 0.16
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GJITXIQQHBXCIH-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to MMP9
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 541.42, ALogP 4.9, HBA 4, HBD 3, PSA 116.33, QED 0.29
Compound (SMILES): CCCCCCC/C=C/CCCCCCCC[C@@H]1OC[C@@H](COP([O-])(O)=S)O1.[K+]
InChIKey: GZNAXGFXPWIGJD-SCACHBFTSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K5E0
Assay: Activity at LPA3 receptor in RH7777 rat hepatoma cell line
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 436.6, ALogP 5.99, HBA 4, HBD 2, PSA 68.15, QED 0.16
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1COCC[C@@]1(O)c1ccccc1)CC2
InChIKey: OAIHKLAKDSZBCG-ZJSXRUAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2c[nH]c3ncccc23)ccc1O
InChIKey: UVEHBAKIUGLPCL-NVMNQCDNSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibitory activity against MAPKAP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.41, ALogP 4.44, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ncc[nH]2)ccc1O
InChIKey: MKJOYZLSTNIBNH-UVTDQMKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.35, ALogP 3.28, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCOC[C@@]1(O)c1ccccc1)CC2
InChIKey: QYASVSHMUWJMQC-ZJSXRUAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor expressed in BHK cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.51, ALogP 2.09, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2F)CN2CCC1CC2
InChIKey: RTMQZXMBCBMCJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism in muscarinic M3 receptor in guinea pig left atria
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.44, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCc3ccccc32)c(=O)c2ccccc21
InChIKey: WEYCXMJNFXQFNI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716A from human CB1 receptor
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 388.51, ALogP 5, HBA 3, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2ccc(Cl)c(C)c2)cc1
InChIKey: SUGVYNSRNKFXQM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation after 4 hrs
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.06, ALogP 6.81, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(F)c(-c2ccccc2)c1)P(=O)(O)O
InChIKey: GYJMOIAZSFBVFH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 361.2, ALogP 2.54, HBA 3, HBD 5, PSA 127.09, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[nH]2)ccc1O
InChIKey: AYSXURJZVXBSRV-WJDWOHSUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDC2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.36, ALogP 3.89, HBA 3, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): O=C(/C=C/C=C/C(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JMSLPWMQABBNIP-SYTGOYKNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 729.02, ALogP 9.03, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-QQXLIOKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-AUWJEWJLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAOB using 0.06 to 1.5 mM benzylamine as substrate preincubated for 30 mins followed by substrate addition by Lineweaver-Burk plot
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-DHIUTWEWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: DJYUJPYMPVRRIB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 503.09, ALogP 6.97, HBA 3, HBD 3, PSA 69.81, QED 0.19
Compound (SMILES): O=C(CCCCCNc1c2c(nc3cccc(Cl)c13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: SZRNKXYBFFECAE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.06, ALogP 6.58, HBA 3, HBD 3, PSA 69.81, QED 0.22
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-LARLNUDWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Br)nc2c(N)nc(F)nc21
InChIKey: IQOUGKPSADGLPZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.3, ALogP 3.33, HBA 7, HBD 1, PSA 88.08, QED 0.34
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: AWOOMIRCBITDFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 390.39, ALogP 4.44, HBA 5, HBD 1, PSA 74.21, QED 0.56
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: PEBWTLIJBCZFOA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2Cl)nc2c(N)nc(F)nc21
InChIKey: NANFVDQWIFFKGJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 403.85, ALogP 3.22, HBA 7, HBD 1, PSA 88.08, QED 0.37
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
InChIKey: SUPVGFZUWFMATN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.38, ALogP 3.28, HBA 9, HBD 2, PSA 100.11, QED 0.37
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: XXRKXVKJMSIZSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 400.31, ALogP 5.23, HBA 4, HBD 0, PSA 53.98, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
InChIKey: NVETZYIXXYETLA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 382.32, ALogP 5.09, HBA 4, HBD 0, PSA 53.98, QED 0.45
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line
Measurement: EC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.38, ALogP 3.44, HBA 9, HBD 2, PSA 100.11, QED 0.51
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccccc1)CC2
InChIKey: QMECPMOWMNRLSL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 321.42, ALogP 2.62, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5ccccc35)CCCC4)c2c1
InChIKey: NNXPYYPDXHQYMI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.67, ALogP 6.32, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
InChIKey: BZOAIOKTNVREBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 387.8, ALogP 2.93, HBA 7, HBD 1, PSA 88.08, QED 0.41
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KABKYYFLUWTYIC-GOTSBHOMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.99, ALogP 4.79, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): C#CCCCn1c(Cc2cc(OC)c(OC)cc2I)nc2c(N)nc(F)nc21
InChIKey: DLZALBVCWWQWAJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 495.3, ALogP 3.17, HBA 7, HBD 1, PSA 88.08, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: VAFOYDSKVKJZEN-OXGMEHGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 763.03, ALogP 7.98, HBA 8, HBD 1, PSA 88.54, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccccc1
InChIKey: KQRGFLVMMWWNDC-JEDFLWLISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 571.8, ALogP 8.18, HBA 5, HBD 0, PSA 55.84, QED 0.14
Compound (SMILES): COc1ccc2cnn(C[C@H](C)N)c2c1
InChIKey: WSEWULCWBQDNEH-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 205.26, ALogP 1.39, HBA 4, HBD 1, PSA 53.07, QED 0.82
Compound (SMILES): Cc1c(O)ccc2cnn(C[C@H](C)N)c12
InChIKey: UFWMKRXWOOOKPI-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 205.26, ALogP 1.4, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(F)c21
InChIKey: TZBBLWXEAUOTGZ-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 209.22, ALogP 1.23, HBA 4, HBD 2, PSA 64.07, QED 0.78
Compound (SMILES): Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: WLHRDALLBOSVLX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 309.37, ALogP 4.85, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNc3c4c(nc5cc(Cl)cc(Cl)c35)CCCC4)c2c1
InChIKey: HSPZASVVTPKCGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 567.56, ALogP 7.63, HBA 4, HBD 3, PSA 79.04, QED 0.15
Compound (SMILES): NCCn1ncc2ccc(O)cc21
InChIKey: RVQKKYXTHSVLLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 177.21, ALogP 0.7, HBA 4, HBD 2, PSA 64.07, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): CC(C)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: JPPCGDGMQGJGQK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.33, ALogP 2.86, HBA 8, HBD 2, PSA 100.11, QED 0.29
Compound (SMILES): c1ccc2sc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: KFRUKJKGQSVNAD-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.3, ALogP 3.69, HBA 4, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CC1)CC3)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: QNRYHDKBHDCJAD-ZTYOUPSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JPMMQQWPKSNQLI-LKCKTBJASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for human adenosine A2A receptor in CHO cells using [3H]CGS-21680
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.78, ALogP -0.86, HBA 9, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: KQEDWUPJFFHILG-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Percent displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells at 10 uM
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.81, ALogP -0.4, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cccnc4)c3)cnc2n1
InChIKey: GFQMHVYMEKXHDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 348.38, ALogP 3.82, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: SABYITLYKSVAAD-CNEMSGBDSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of adenylation activity of Yersinia pestis YbtE after 15 mins by ATP-[32P]pyrophosphate exchange assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 466.43, ALogP -1.58, HBA 13, HBD 5, PSA 212.01, QED 0.28
Compound (SMILES): c1csc(-c2nc3ccccc3[nH]2)c1
InChIKey: XXCGVPNWMZKOER-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C[C@@H](N)Cn1ncc2ccc(O)cc21
InChIKey: WBYHTZYHAFNBKW-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 191.23, ALogP 1.09, HBA 4, HBD 2, PSA 64.07, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1
InChIKey: XRZGFBAAWMVHMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(Cl)c21
InChIKey: VCXUEWRCJZWCJB-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Activity against recombinant rat 5HT2C mediated intracellular calcium mobilization by FLIPR in SR3T3 cells
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 225.68, ALogP 1.74, HBA 4, HBD 2, PSA 64.07, QED 0.82
Compound (SMILES): C[C@H](N)Cn1ncc2ccc(O)c(I)c21
InChIKey: NTWCUBZMEYKYQE-LURJTMIESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]DOI from cloned human 5HT2B receptor expressed in CHO cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 317.13, ALogP 1.69, HBA 4, HBD 2, PSA 64.07, QED 0.83
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIKey: WGCZSSWSEAXTCL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Her2 degradation in human breast cancer SKBr3 cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 479.25, ALogP 2.89, HBA 7, HBD 1, PSA 88.08, QED 0.26
Compound (SMILES): C#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIKey: QGPOJWKORWNCCI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 432.25, ALogP 3.04, HBA 7, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: XUDJEDOIMGXNTK-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 1.53, HBA 4, HBD 2, PSA 85.23, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCCc1ccccc1
InChIKey: HBNLROSMYAVTTQ-INIZCTEOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 0.84, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: VRZGTMSSHMHGPC-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: PNJKKJNQGSBNDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 544.91, ALogP 4.7, HBA 5, HBD 2, PSA 115.56, QED 0.33
Compound (SMILES): Cc1cc2nc(-c3ccccn3)[nH]c2cc1C
InChIKey: HXYMSNYVKWYLHV-UHFFFAOYSA-N
Target: Core-binding factor subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13951
Assay: FRET Assay: We have developed effective assays to monitor the inhibition of CBFβ-SMMHC binding to the Runt domain (as well as for CBFβ binding to the Runt domain). We fused the green fluorescent protein derivative Cerulean to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ-SMMHC (as well as to CBFβ (Gorczynski, Grembecka et al. 2007)). The ratio of the emission intensities at 525 nm and 474 nm, measured after excitation at 433 nm, was used as the readout in this assay. The dynamic range for the FRET assay was determined by adding a 30-fold excess of untagged CBFβ-SMMHC (or CBFβ in the case of CBFβ Runt domain binding) to the assay and the associated change in the FRET ratio was defined as 100% inhibition.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 223.28, ALogP 3.24, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)Nc1ccccc1
InChIKey: XNUKFQAGOWQDET-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 = 5717.6 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.36, ALogP 1.12, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): Nc1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: ITFXYBZUPPBWEC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.24, ALogP 2.21, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): Fc1ccc2nc(-c3ccccn3)[nH]c2c1
InChIKey: AUSVDSQFCRIAEX-UHFFFAOYSA-N
Target: Runt-related transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01196
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: FRET assay can be used to effectively monitor the inhibition of CBF binding to the Runt domain of RUNX proteins (as well as for CBFβ-SMMHC binding to the Runt domain of RUNX proteins). For the assay, the green fluorescent protein derivative Cerulean is fused to the N-terminus of the Runt domain and the green fluorescent protein derivative Venus to the N-terminus of CBFβ.
Measurement: IC50 > 34300 nM (pChEMBL 4.465000152587891)
Descriptors: MW 213.22, ALogP 2.76, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
InChIKey: NTASTGHPPLINPW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2L receptor by liquid scintillation counting
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12
InChIKey: REGZZMYIDMVSBE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.15, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CC(C)(CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: GAALJUPHNLYJNQ-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: In vitro inhibition of DPP-II
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.5, ALogP 2.31, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O
InChIKey: HPTXLHAHLXOAKV-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Inhibition of recombinant CpG methylase M.SssI
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 334.33, ALogP 2.46, HBA 3, HBD 2, PSA 90.47, QED 0.72
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(C#N)c1
InChIKey: BTOMIMSUTLPSHA-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 by SPA assay
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 518.38, ALogP 4.07, HBA 6, HBD 2, PSA 139.35, QED 0.45
Compound (SMILES): O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: XHISNFCRWZVULB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.65, ALogP 6.32, HBA 3, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): COc1c(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2[C@H](C)CNCCc2ccccc2)cc1C
InChIKey: CXPNKNXEHYPKJI-SSEXGKCCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR M24I
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 609.9, ALogP 8.81, HBA 3, HBD 2, PSA 57.36, QED 0.14
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC#CCN1CCCC1=O.[Br-].[Br-]
InChIKey: BKCHMSJUESXPAK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Potency at muscarinic receptor M3 in guinea pig ileum
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 574.81, ALogP 4.8, HBA 3, HBD 0, PSA 57.69, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIKey: HLUQDWRHBPWVNT-LVHVEONVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR D293E
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1201.31
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1ccccc1
InChIKey: XGTIVPZSNDKUFO-HNNXBMFYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: In vitro inhibition of FAP, seprase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.39, ALogP 0.8, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BXAZNJCLCXBVJT-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.45, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12
InChIKey: RSBRWYJAUXCERN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.49, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): CCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: OQWWYXZJKRAMIK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P51511
Assay: Inhibitory activity against MMP15
Measurement: IC50 = 13940 nM (pChEMBL 4.860000133514404)
Descriptors: MW 306.36, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC
InChIKey: FZQXMGLQANXZRP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.42, ALogP 2.28, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccccc1
InChIKey: ZJASONAERXCSAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of low pH activation of human TRPV1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 311.41, ALogP 3.98, HBA 5, HBD 2, PSA 58.9, QED 0.53
Compound (SMILES): CCN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: HNSLMUBRFVOOOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCN(C)CC2
InChIKey: PYYAOBHOXQTAKZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): c1ccc2c(c1)CCN(CC1CC1)CCc1c([nH]c3ccccc13)C2
InChIKey: JJMBGYMAWGZMGZ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of binding to human D5 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.48, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CN1CCc2ccccc2Cc2ccn(C)c2CC1
InChIKey: KUEQQBRCJDOEEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 254.38, ALogP 2.65, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2ccccc2Cc2ccsc2CC1
InChIKey: FHSMMEAYPKEOAQ-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 257.4, ALogP 3.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: JKMJQRRLCJXPOK-QWHCGFSZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63449
Assay: Inhibition of rat PR
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.41, ALogP 5.12, HBA 4, HBD 1, PSA 72.26, QED 0.62
Compound (SMILES): CN1CCc2ccccc2Cc2ccccc2CC1
InChIKey: BXOLXXSMCLYDNG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by radioligand binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 251.37, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: ODBZJKXOIQSFOA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to D5 dopamine receptor by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JUOTYAXVJMXIJJ-RTWQMTKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1353.55
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(C)c1=O
InChIKey: AZGRESCKAVVMKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to recombinant human adenosine A1 receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 483.32, ALogP 3.01, HBA 6, HBD 2, PSA 98.12, QED 0.46
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: OTTHALQEWXGENA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist potency at cloned recombinant human adenosine A2B receptor transfected in CHO cells by cAMP assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.42, ALogP 2.39, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIKey: FDOSHTFSNUWZRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to recombinant human adenosine A3 receptor
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 513.35, ALogP 3.02, HBA 7, HBD 2, PSA 107.35, QED 0.41
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)cc2n(C)c1=O
InChIKey: CBNXOSCGWXMGTB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.44, ALogP 2.12, HBA 7, HBD 2, PSA 121.91, QED 0.5
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)cc2n(CCC)c1=O
InChIKey: FQGGIJIQRRXFOZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.43, ALogP 4.76, HBA 6, HBD 2, PSA 98.12, QED 0.32
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O
InChIKey: BUEJCBZTDZRXBI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.43, ALogP 2.25, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccccc1
InChIKey: YRHPMZVDWXFYJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to recombinant human adenosine A3 receptor
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.45, ALogP 2.64, HBA 6, HBD 2, PSA 98.12, QED 0.52
Compound (SMILES): CN(C)[C@H]1C[C@@H](C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: VWUNGIMUSCQDHS-UODIDJSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 cells
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 498.12, ALogP 5.24, HBA 5, HBD 0, PSA 54.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: FTGJNWCPPLBYMR-VTQDGRDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287A expressed in HEK293 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1289.46
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H](O)Cc1ccccc1
InChIKey: UKYQQDBFPUUGLN-QHCPKHFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 3.08, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-VGBVRHCVSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1-c1ccccc1
InChIKey: MYGHRPCNCRNXCV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from cloned human delta opioid receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.59, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-KRWDZBQOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(C)c1=O
InChIKey: FTVRDQDWDBZPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 508.58, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: MKSGIYQLOOWXQY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 phosphatase
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 403.39, ALogP 4.15, HBA 6, HBD 1, PSA 98.86, QED 0.46
Compound (SMILES): C=Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: BZJCMXLEGBDDGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 226.3, ALogP 2.89, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: KZQWOEXRMPURDP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory activity against CD45 phosphatase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.74, ALogP 9.38, HBA 5, HBD 1, PSA 89.63, QED 0.09
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)CC2C(=O)NCC#N)cc1
InChIKey: SVGXUGNWPUHTTJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory activity against rabbit Cathepsin K
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 382.5, ALogP 4.94, HBA 3, HBD 1, PSA 52.89, QED 0.59
Compound (SMILES): CN1CCN(CCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: JNAZGEGXKHNDBG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibitory activity against IRK
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.53, ALogP 3.23, HBA 7, HBD 2, PSA 87.16, QED 0.58