lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCc2cccc(C(=N)N)c2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: DMBCCNDGMOUHHB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for inhibition of Trypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.91, ALogP 4.28, HBA 5, HBD 2, PSA 102.47, QED 0.33
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccncn1
InChIKey: QSUQBHJIRSEQES-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory activity against Steroidgenic Cytochrome P450 C18 using Bovine adrenal mitochondria.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCC1
InChIKey: KAUYVUREAPHUSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC1
InChIKey: OVPLBDSXFCRGJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 3.41, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)C3)c3ncnc(N)c23)c1
InChIKey: SRVDBASMNUCPHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 366.43, ALogP 1.42, HBA 7, HBD 2, PSA 112.29, QED 0.71
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)C1
InChIKey: IUHCHNLQYCBXNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.44, ALogP 2.11, HBA 8, HBD 1, PSA 95.5, QED 0.68
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: UUEYTEZBJWMVIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.4, ALogP 1.12, HBA 7, HBD 3, PSA 123.29, QED 0.65
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: NMCRRFLWJZUPRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 367.41, ALogP 1.81, HBA 8, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): CNC(=O)[C@H](CCCNC(=O)N1CCOCC1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: KZEKPHQHOHAGJZ-ZYLNGJIFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.62, ALogP -0.07, HBA 7, HBD 6, PSA 169.33, QED 0.12
Compound (SMILES): CCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: ZHIYCKDBZCXAQL-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Displacement of N-terminal FAM labeled cTNI switch peptide probe from human full length cardiac troponin C in presence of CaCl2 by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.51, ALogP 3.59, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: SJPBXYWXFIQQJH-XHNVNVPESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.62, ALogP 1.42, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: JYIVEWZWGSXEIG-NPPFBWRTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity was evaluated against matrix metalloprotease-9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.63, ALogP -0.71, HBA 7, HBD 6, PSA 177.17, QED 0.1
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CUGYBEVFMLOOBH-DVNBGNEZSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition constant against DNA polymerase alpha competitively on DNA template
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 446.72, ALogP 7.58, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): c1ccc(C2=NCC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro ability to displace [3H]spiperone from the cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): COc1cccc(-c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIKey: JOEZGPVMIDNCJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: BRUSFAZPHIPJRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): O=c1c(Cl)c(-c2nn[nH]n2)oc2ccccc12
InChIKey: LPKGQHBYVFYNTI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 7
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 248.63, ALogP 1.63, HBA 5, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-VZZOBAOTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCCC1
InChIKey: PXGNDOOTUBVRMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3cc4c(cc3[C@@]1(C)CCN2CC1CC1)[nH]c1ccccc14
InChIKey: KOODECODLWKEAK-BERSIMOUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 344.5, ALogP 5.26, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FNKKDOCWGPFFMB-RIHNOLBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.44, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIKey: RLICCWOKSVSSOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 390.44, ALogP 3.17, HBA 7, HBD 3, PSA 106.42, QED 0.47
Compound (SMILES): O=C(O)c1ccc2nc3cc(O)ccc3c(=O)n2c1
InChIKey: UXWVQJJCKMIRCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 7
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 256.22, ALogP 1.25, HBA 5, HBD 2, PSA 91.9, QED 0.64
Compound (SMILES): COc1cccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)c1
InChIKey: CAHQAXRCSXNZRF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 324.38, ALogP 2.63, HBA 6, HBD 2, PSA 86.19, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CC(O)C1
InChIKey: PTOVCSIEMQUGPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.33, ALogP 2.38, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC(O)C1
InChIKey: VISDQUKQUGPQNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.36, ALogP 2.77, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCC1
InChIKey: ZUMNLSFJINJANM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Cc1cc(OCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: GIGFMFHIEVBJAV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for inhibition of Trypsin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 430.91, ALogP 4.28, HBA 5, HBD 2, PSA 102.47, QED 0.33
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIKey: USQZSSSTHDORLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 7
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.21, ALogP 0.5, HBA 7, HBD 3, PSA 156.07, QED 0.24
Compound (SMILES): O=C1C[C@@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): O=C1C[C@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NVNLCWUDSURWQS-GQWBRKQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 284.4, ALogP 2.84, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): N#C[C@H](N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: OFCZEANXRKXUFP-QKDODKLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.58, ALogP 3.58, HBA 5, HBD 4, PSA 133.03, QED 0.25
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: DJFFPOVRKTXBHV-BKYMLMSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: DQKXDKCNNDHSMJ-VNYPPZAHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 360.55, ALogP 5.67, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(Cl)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: TZQRWOINOMYXDT-VHWFRIBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.96, ALogP 6.02, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(Cl)c(Cl)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DQCFFESGZOYPIK-BERSIMOUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 415.41, ALogP 6.67, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(N(C)C)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MUBKMIVBISNFDP-XLXODUMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 389.59, ALogP 5.43, HBA 3, HBD 1, PSA 18.51, QED 0.74
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CKJUZFCBVAZGEM-VHWFRIBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 414.51, ALogP 6.38, HBA 2, HBD 1, PSA 15.27, QED 0.62
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccc(Cl)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: JIFZQSNBCYYAEQ-BKYMLMSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 394.99, ALogP 5.89, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HKBVCGJVIFGBEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.44, ALogP 2.2, HBA 8, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): c1ccc(C2=NCC[C@@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1
InChIKey: RYNRWNJFDSYFLB-TUCRWICHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for the inhibition of [3H]pCCK-8 binding to Merk CCK-B antagonist L365,260 receptor in rat brain membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 748.84, ALogP 3.79, HBA 7, HBD 7, PSA 221.81, QED 0.08
Compound (SMILES): COc1cccc(-c2cn(C3CCC3)c3ncnc(N)c23)c1
InChIKey: SMFAJPHTYQUDOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(C3CCC3)c3ncnc(N)c23)cc1
InChIKey: NLRGFJLOCKKPKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 294.36, ALogP 3.41, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCNC1
InChIKey: AATOPLAJLQECRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: CXIHOIXBRUXAHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.46, ALogP 3.86, HBA 6, HBD 1, PSA 86.27, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccncc1
InChIKey: WZYOSMAXXLCTGP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 213.24, ALogP 2.73, HBA 2, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1
InChIKey: FWVUUGWQEZWWHV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.55, ALogP 2.25, HBA 8, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1
InChIKey: GWEHVDNNLFDJLR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate after 10 mins by fluorescent assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 212.25, ALogP 3.33, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COc1cccc(-c2cn(C3CC(CNCCO)C3)c3ncnc(N)c23)c1
InChIKey: TWUSYQHQSFRUMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 367.45, ALogP 2.22, HBA 7, HBD 3, PSA 98.22, QED 0.55
Compound (SMILES): c1ccc(C2=NC[C@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): c1ccc(C2=NC[C@@H](N3CCN(c4ccccc4)CC3)CCN2)cc1
InChIKey: JCXPHDPIKCCHEL-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity to displace [3H]-spiperone from the cloned human dopamine receptor D2 short in CHO cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCCC1
InChIKey: SFSJABJVSLHBAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.36, ALogP 3.8, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: AFVGAHBUCVDPPI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1cccc(-c2cn(C3CC(C(=O)NCCO)C3)c3ncnc(N)c23)c1
InChIKey: VNYKLXOIIZFVQW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.44, ALogP 1.75, HBA 7, HBD 3, PSA 115.29, QED 0.6
Compound (SMILES): NC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: AYZRGGQVSAUKFY-UCKVGDSYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.36, ALogP -0.56, HBA 6, HBD 2, PSA 147.73, QED 0.53
Compound (SMILES): Fc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: YBSDQTBCNYWBMX-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 30 mins by methylene blue reagent based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COCCN(C)CCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: HNYSHAGTWNOVGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 438.58, ALogP 2.9, HBA 8, HBD 1, PSA 81.67, QED 0.55
Compound (SMILES): CC1OC(O)C(O)C(O)C1Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: YAWOKJUAVYWGTC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in 30 -70% (NH4)2SO4.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O)C1=CC(=O)C2C=CC(O)=CC2O1
InChIKey: WTSKOSDWKCOHNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in Sepharose 4B column at day 7
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 208.17, ALogP 0.55, HBA 4, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2SSc2ccccc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RDSDUGCYVSQELJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4265 nM (pChEMBL 5.369999885559082)
Descriptors: MW 670.86, ALogP 3.73, HBA 8, HBD 4, PSA 178.52, QED 0.16
Compound (SMILES): O=C([O-])/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: IHQDCIUGKYKQPG-YGFGFWJRSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.35, ALogP 0.04, HBA 6, HBD 2, PSA 141.94, QED 0.55
Compound (SMILES): O=C(Cc1ccc(O)c(O)c1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VNDICCGCORGYBS-SOCRLDLMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 486.46, ALogP 0.6, HBA 9, HBD 3, PSA 171.4, QED 0.23
Compound (SMILES): O=C(OCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: WEZNDVHCINCVNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR(epidermal growth factor receptor) autophosphorylation in ER22 cell membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.44, ALogP 4.21, HBA 6, HBD 4, PSA 99.02, QED 0.26
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GZDFLALHYSHFBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR(epidermal growth factor receptor) autophosphorylation in ER22 cell membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.41, ALogP 3.82, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): C=C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: UBVJVKXQWUPYSU-LKQIEETGSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 358.38, ALogP 1.14, HBA 5, HBD 1, PSA 104.64, QED 0.49
Compound (SMILES): O=C(COc1ccccc1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: NPKWPVABGVXDJL-HVHKRRFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 470.46, ALogP 1.02, HBA 8, HBD 1, PSA 140.17, QED 0.36
Compound (SMILES): COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VQXPONQVEDYNSI-RIRREUGNSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.82, ALogP 0.7, HBA 7, HBD 1, PSA 130.94, QED 0.42
Compound (SMILES): COC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HVNWTMBXOVRMNI-PSFKVMHNSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.37, ALogP 0.13, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3ccccc3)c3c(N)ncnc32)cc1
InChIKey: CTAZKUKBHBXUFJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity 
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 374.44, ALogP 3.47, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: DSQQKIGZFLQMRG-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1049.21
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BBYJALUXOFWWNF-AFYHLXEZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.63, ALogP 6.66, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): COc1ccccc1Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: MRUCLZDFQFDDHX-DQNHKJGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1cccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)c1
InChIKey: FNGNAZDYQMZFAQ-BKYMLMSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): O=C([O-])C1=C(/C=C/c2ccccn2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: TUNZZXSWCGIQGJ-JERYIOBISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 409.42, ALogP 1.51, HBA 6, HBD 1, PSA 117.53, QED 0.6
Compound (SMILES): O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: ZEFMTJOVLZMJNJ-XPHUSYRCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.33, ALogP 0.19, HBA 7, HBD 1, PSA 147.78, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccncc2)c1
InChIKey: CBYUOCRHQUTHHO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): COCCNCCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UFLGKZDFVFEGCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.55, ALogP 2.56, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HUZDGCVNDDSQGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.48, ALogP 2.11, HBA 7, HBD 2, PSA 100.51, QED 0.7
Compound (SMILES): CC(C)CCCC(C)CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: XQXDURSMCSZFTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR(epidermal growth factor receptor) autophosphorylation in ER22 cell membranes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.53, ALogP 5.42, HBA 6, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)CC3)c3ncnc(N)c23)c1
InChIKey: ZWOJEBVNAWIFMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.45, ALogP 1.81, HBA 7, HBD 2, PSA 112.29, QED 0.7
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: IQMVMHITWPJRIL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 395.46, ALogP 2.5, HBA 8, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCN(CCO)CC1
InChIKey: WJSCDYSIDGEWEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 353.43, ALogP 2.02, HBA 7, HBD 3, PSA 100.43, QED 0.66
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: CHWHVQUNCYDPDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.43, ALogP 1.51, HBA 7, HBD 3, PSA 123.29, QED 0.64
Compound (SMILES): Nc1ccncc1N
InChIKey: OYTKINVCDFNREN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 109.13, ALogP 0.25, HBA 3, HBD 2, PSA 64.93, QED 0.5
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CCO)CC3)c3ncnc(N)c23)c1
InChIKey: OVTSFQUFYKJILE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.45, ALogP 2.32, HBA 7, HBD 2, PSA 89.43, QED 0.72
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(=O)N(C)C)CC3)c3ncnc(N)c23)c1
InChIKey: TUXRFGDOGJUGFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.51, ALogP 2.41, HBA 7, HBD 1, PSA 89.51, QED 0.7
Compound (SMILES): NC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: XSEYUQUDEYQLNQ-WIMVAJRLSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.35, ALogP -0.5, HBA 7, HBD 2, PSA 156.96, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)on1
InChIKey: CRIZJSRKPJTIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic binding affinity measured against 5-hydroxytryptamine 2C receptor (human clone expressed in 293 cells) using [3H]mesulergine as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.29, ALogP 3.12, HBA 4, HBD 2, PSA 72.09, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3sccc3c2)on1
InChIKey: YBZGYBAAFHXSCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic binding affinity measured against 5-hydroxytryptamine 2C receptor (human clone expressed in 293 cells) using [3H]mesulergine as radioligand
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.32, ALogP 3.84, HBA 4, HBD 2, PSA 67.16, QED 0.75
Compound (SMILES): COc1cccc(-c2cn(C3CCNC3)c3ncnc(N)c23)c1
InChIKey: YZMSNPZCAJEYHF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.37, ALogP 2.22, HBA 6, HBD 2, PSA 77.99, QED 0.78
Compound (SMILES): COc1cccc(-c2cn(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIKey: MVJIDURGJSOZKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.49, ALogP 3.87, HBA 7, HBD 1, PSA 95.5, QED 0.71
Compound (SMILES): C=C1C(/C=C/C(=O)OC)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+]
InChIKey: KJELRFZEVAMJQE-GCFYWEILSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: Inhibition of class A beta-lactamase derived from Staphylococcus aureus strain PC1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 402.38, ALogP 0.64, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): CCOC(=O)CNC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HMXROVPJWJVJAW-QCCGTXRUSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of GC1 extended spectrum class C beta-lactamase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 465.44, ALogP -0.31, HBA 9, HBD 2, PSA 169.27, QED 0.31
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: ZLVJBSQEZXKUSC-ZENOOKHLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.47, ALogP 1.98, HBA 5, HBD 2, PSA 101.73, QED 0.71
Compound (SMILES): N[C@@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc(F)c2)C1
InChIKey: IWXJNMIPPGJIDW-NILFDRSVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 2.4, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1O2
InChIKey: PFFMWFZKIJIGTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to serotonin transporter (SERT) of cynomolgus monkey caudate-putamen
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc(F)c2)C1
InChIKey: IWXJNMIPPGJIDW-GLQYFDAESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 2.4, HBA 5, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: VVBQVWPKSMHESE-AVGNSLFASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.54, ALogP -1.43, HBA 6, HBD 3, PSA 138.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1
InChIKey: LKYFKLGYIAVFES-MAZHCROVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.48, ALogP 2.27, HBA 6, HBD 2, PSA 93.89, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: RUMXIFYYJHGJLC-XKQJLSEDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 361.44, ALogP 2.36, HBA 5, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1
InChIKey: JXOIAMLUKJBNFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.35, ALogP 1.92, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: DDCRNOXQNBDLGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 395.46, ALogP 3.57, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1
InChIKey: MMRUDKCMAGXDNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic binding affinity measured against 5-hydroxytryptamine 2A receptor (human clone expressed in 293 cells) using [3H]ketanserin as radioligand
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.39, ALogP 4.31, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CC(C1=C(CCN(C(C)C)C(C)C)Cc2ccccc21)c1ccccn1
InChIKey: HBRHULDGKNIFGB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.53, ALogP 5.7, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CC(C1=C(CCN2CCOCC2)Cc2ccccc21)c1ccccn1
InChIKey: YMVKVHVILBKUBG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 334.46, ALogP 3.92, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CC(C1=C(CCN2CCCC2)Cc2ccccc21)c1ccccn1
InChIKey: RZZNAYPGBUQODF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M3 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.46, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIKey: NGBSCJVHPBUQQA-FMKPAKJESA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity against human prolylendopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 0.78, HBA 5, HBD 3, PSA 129.8, QED 0.65
Compound (SMILES): CC(C)C[C@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-ZBFHGGJFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against interleukin 1-beta converting enzyme (IL-1 beta converting enzyme)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65