lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OCC=C(C)C)cc12
InChIKey: BSTFUTCMSPDNRH-ZVHZXABRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 355.49, ALogP 3.94, HBA 3, HBD 3, PSA 87.79, QED 0.21
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4ccnc(-c5ccc(F)cc5)c4)CC3)c2o1
InChIKey: OPIFKCUXRNZZDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.45, ALogP 4.06, HBA 6, HBD 1, PSA 65.63, QED 0.55
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5ccc(F)cc5)n4)CC3)c2o1
InChIKey: XEPWZALNKJXYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.45, ALogP 4.06, HBA 6, HBD 1, PSA 65.63, QED 0.55
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cccc(-c5ccsc5)c4)CC3)c2o1
InChIKey: KTDGVFIKKDUXFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 391.5, ALogP 4.58, HBA 6, HBD 1, PSA 52.74, QED 0.55
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against Phosphodiesterase 4A (PDE4A) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
Compound (SMILES): NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-FIRDEBMASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2cccc(OC)c2)cc1)C(C)(C)C
InChIKey: HLPVNHUQEVIWBT-FUJFQHJFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: JJLJZGDGOYIKBT-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.32, ALogP 2.4, HBA 6, HBD 1, PSA 123.81, QED 0.48
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
InChIKey: MWDCVVUQLSYYPR-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.32, ALogP 2.11, HBA 7, HBD 2, PSA 144.04, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULAMNEHGGQTNEE-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.62, ALogP 2.55, HBA 7, HBD 2, PSA 135.99, QED 0.39
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2cccc(C)c2)cc1)C(C)(C)C
InChIKey: VKSDFADIGYDZCS-BDCODIICSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2C)cc1)C(C)(C)C
InChIKey: XUHCFLAIQCGOLL-BDCODIICSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): Cn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIKey: CUMDYMGWFWPPEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.49, ALogP 4.12, HBA 5, HBD 0, PSA 41.62, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KLTAXINXABHYMC-XBDPRNKDSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 617.49, ALogP 3.3, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): CC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: CEMBEUHBOHDWPN-CAKTUZRTSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 563.52, ALogP 2.76, HBA 10, HBD 6, PSA 207.76, QED 0.17
Compound (SMILES): CC(C)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: IVGCXWIFBNPPBW-AGQSAPNSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.56, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CWMJXUYOMKBSDT-NSVMSHEGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 657.47, ALogP 6.77, HBA 5, HBD 0, PSA 68.69, QED 0.21
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(C(C)(C)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IWAUTRZUTAWFDX-BERJDBMDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 728.55, ALogP 6.4, HBA 6, HBD 1, PSA 111.78, QED 0.2
Compound (SMILES): CNC(=O)CN1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: LMJTUYSCJIQXFP-KTPANICASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 714.52, ALogP 5.89, HBA 6, HBD 1, PSA 97.79, QED 0.22
Compound (SMILES): Oc1nc2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4F)CC3)c2o1
InChIKey: YTLARIHDMMQLCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 403.46, ALogP 4.66, HBA 5, HBD 1, PSA 52.74, QED 0.54
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(O)cc1
InChIKey: CTJKRKMPTRJAIT-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 165.15, ALogP 1.64, HBA 3, HBD 1, PSA 63.37, QED 0.53
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: VGXYGECPCDQSNI-DINWUYGQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 613.14, ALogP 6.24, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(O)nc12
InChIKey: GFTNLJUJJXRKKK-GIJQJNRQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonistic activity against 5-hydroxytryptamine 1D receptor in calf caudate using [3H]-GTI
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 288.36, ALogP 1.7, HBA 4, HBD 4, PSA 111.68, QED 0.28
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JNLUCKBWVLVJPV-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 468.61, ALogP 2, HBA 7, HBD 2, PSA 135.99, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: IVVVNPXXLPLCJM-ZHACJKMWSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 362.36, ALogP 2.06, HBA 6, HBD 1, PSA 115.61, QED 0.48
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccc(F)cc2)cc1)C(C)(C)C
InChIKey: IKJQAKILPMDYQE-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2cccc(F)c2)cc1)C(C)(C)C
InChIKey: WQBAMGDQVHWIOJ-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2F)cc1)C(C)(C)C
InChIKey: PPTRNTHJEHNDDP-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 566.65, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(OC)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JUCUDUBNTIXZOX-FUJFQHJFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)c(O)c1
InChIKey: YAXWAIVSNHQNLF-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 365.32, ALogP 2.11, HBA 7, HBD 2, PSA 144.04, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WNJWSNXIZOSCTK-ZGVDRVBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.72, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: FMXXONPXMIWVBT-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.35, ALogP 2.41, HBA 7, HBD 1, PSA 133.04, QED 0.44
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: DRRPFYALBDCXPZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 665.79, ALogP 5.21, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
InChIKey: AEJPLKVXLXBIJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vivo inhibitory concentration against AT2 receptor of human adrenal membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 661.82, ALogP 6.54, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: SUWFXYGOTZTHAF-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3OC)n2C)n(CCC)c1=O
InChIKey: IRFCNWTWPGGCAZ-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.49, ALogP 2.9, HBA 8, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O
InChIKey: CWNMDMYGRVHXDR-HGOUYRHRSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 265.23, ALogP -1.77, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-FOIFJWKZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2C(F)(F)F)cc1)C(C)(C)C
InChIKey: PAICNGFUXUHAMP-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 616.66, ALogP 6.59, HBA 3, HBD 3, PSA 95.5, QED 0.2
Compound (SMILES): CCOc1ccccc1Cc1ccc(CP(=O)(O)CC(CCc2ccccc2)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIKey: XOYCZHYJWUFTBH-ZGVDRVBQSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.72, ALogP 5.97, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): C/C(=C\c1ccc(O)c(O)c1)[N+](=O)[O-]
InChIKey: CBBBJLQAIWVLBM-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor expressed in A431 cell line
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 195.17, ALogP 1.74, HBA 4, HBD 2, PSA 83.6, QED 0.43
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FXNMHZRYGCGOAD-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 558.73, ALogP 3.84, HBA 7, HBD 2, PSA 135.99, QED 0.28
Compound (SMILES): Oc1ccc2c(n1)CCCC2NCCCCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MVRKCZPRKBNFHA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibitory potency against rat serum Butyrylcholinesterase with BW284c51 as AChE inhibitor
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 528.79, ALogP 8.19, HBA 5, HBD 3, PSA 70.07, QED 0.17
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: XLJNWAWRWXOCLS-ZHACJKMWSA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.35, ALogP 2.49, HBA 7, HBD 0, PSA 112.81, QED 0.34
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: VEAMBOBAFHZNKJ-YADHBBJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 474.6, ALogP 3.23, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: PRBTWKCJXZGRAL-XJBINJAOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): N[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-SOIKWTOOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CC(O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-NZAAYYPMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: OKJRJJXKSVCWCZ-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 nM)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: WEZHDKFNVQTVJF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibitory activity against human sodium and chloride dependent GABA transporter 3
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.61, ALogP 5.42, HBA 4, HBD 1, PSA 59, QED 0.42
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)cc3OC)n2C)n(CC)c1=O
InChIKey: ATDDLHWKZVKABJ-PKNBQFBNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): O=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
InChIKey: VKGUMSNSPMTJMS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1O
InChIKey: OZJIJKIJHCJHHV-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.35, ALogP 2.19, HBA 8, HBD 1, PSA 133.04, QED 0.35
Compound (SMILES): CCCCNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1
InChIKey: IYYHYDARBKIAKE-WYMLVPIESA-N
Target: Tyrosine-protein kinase transforming protein Abl (SINGLE PROTEIN), Abelson murine leukemia virus
UniProt: P00521
Assay: Inhibition of Abelson murine leukemia virus p60 v-abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.44, ALogP 3.23, HBA 6, HBD 1, PSA 115.61, QED 0.3
Compound (SMILES): Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZCTSTFJRURRKJK-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 496.66, ALogP 2.82, HBA 7, HBD 2, PSA 135.99, QED 0.48
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)O)CC(C)C
InChIKey: IONSTZXMLPCJLY-LYKKTTPLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 400.5, ALogP 1.16, HBA 5, HBD 3, PSA 121.8, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: YUGKBHWDRZZXSH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain membrane
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 621.69, ALogP 4.87, HBA 8, HBD 2, PSA 139.7, QED 0.27
Compound (SMILES): C(=C\c1ccccc1)\COCC1CCN(Cc2ccccc2)CC1
InChIKey: AMRCLUNCVPHMMQ-GHXNOFRVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): O=C(N[C@@H]1C2CC(C3CCCC32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-IPMVISGLSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-VCLKZZDRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): Cc1ccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)cc1
InChIKey: HXAMTTDIZAWFKT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIKey: CMHQDSBIBSKHFP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.41, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
InChIKey: OTOKUJHGGBIYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): NC(=O)CCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)O
InChIKey: WVBSAEZXOPOUJB-YADHBBJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 473.61, ALogP 2.94, HBA 4, HBD 4, PSA 138.59, QED 0.29
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O
InChIKey: BZXULYMZYPRZOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 34985 nM (pChEMBL 4.460000038146973)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): O=C(O)[C@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Asn-137) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Tyr-140) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc2oc3ccccc3c2c1
InChIKey: HNAGEJMQERTMKG-IVZQSRNASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 5.17, HBA 3, HBD 2, PSA 65.71, QED 0.52
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1cccc(Oc2ccccc2)c1
InChIKey: IZRBLRRZQJNKMV-VGOFRKELSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCN(c1ccccc1)c1ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c2ccccc2)cc1
InChIKey: TXRKUZFDAMAFGA-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.53, ALogP 5.43, HBA 3, HBD 2, PSA 55.81, QED 0.55
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZSGWAXUJSNQKLZ-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.85, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC#N)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: KKNABYYXFGGHEP-VJKLZRICSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 730.52, ALogP 7.92, HBA 8, HBD 0, PSA 95.86, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NFVAMSHCYQJREM-PRESXLHZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 749.57, ALogP 8.04, HBA 8, HBD 0, PSA 81.3, QED 0.1
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: UCMILSOOKJGCGG-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.9, ALogP 5.72, HBA 3, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)N(C)[C@H](C)[C@@H](O)c3ccccc3)cc2)cc1C
InChIKey: GDLDMMQGPKEHMY-NTKDMRAZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 5.68, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: DBLBDWUSWKPFKP-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 5.2, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCc1cccc2ccccc12
InChIKey: JMYJIWQFRKOEDL-LJXBCJFASA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1030.24
Compound (SMILES): CCNC(=O)C1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CCCc1c[nH]c2ccccc12
InChIKey: CMOKQRSZSSBVCR-NKSNMKHQSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16235
Assay: In vivo inhibition of leutenising hormone in rats.
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1044.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)NO)CC(C)C
InChIKey: DJHMSJLOZQFJKZ-LYKKTTPLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.51, ALogP 0.58, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: WLKRWBCBYSPLIM-ZBFHGGJFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 364.44, ALogP 1.61, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1
InChIKey: KPCRYSMUMBNTCK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: CKNATELLDRWWKR-MHZLTWQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Eq. constant (Ki) for inhibition of Cathepsin K was determined by progress curves, following hydrolysis of Z-Phe-Arg- Amc in the absence and presence of compound
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.62, ALogP 4.65, HBA 5, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CCC)c1=O
InChIKey: AUBIFWCPXCGRBT-ZRDIBKRKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 410.52, ALogP 3.51, HBA 7, HBD 0, PSA 71.05, QED 0.6
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(Cc3ccccn3)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: RQVBYRWUISROIZ-FEWZWGNISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 782.6, ALogP 8.84, HBA 8, HBD 0, PSA 84.96, QED 0.09
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1
InChIKey: BGRKYPKEPNKVGH-OPAMFIHVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.97, HBA 5, HBD 2, PSA 104.94, QED 0.41
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(C)c(OC)cc3C)n2C)n(CCC)c1=O
InChIKey: NYAGDHMTEWNZRA-MDZDMXLPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 3.51, HBA 7, HBD 0, PSA 71.05, QED 0.6
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: IJQHRVZFTGGUJN-ZVAWYAOSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.57, ALogP 1.51, HBA 6, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VOMCOEPNWKGIBS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 530.68, ALogP 3.05, HBA 7, HBD 2, PSA 135.99, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RWNRBPFXDDCJTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to adenosine A1 receptor from rat cortical membranes
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 476.6, ALogP 1.56, HBA 8, HBD 1, PSA 113.3, QED 0.48
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity at 5HT4 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ITJNRIXBXWTMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)cc(F)c2F)c1
InChIKey: VNJRKOFATHWJBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: QQHGONNRQYLVKQ-IZLXSDGUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of the Stromelysin enzyme was determined from purified NSO cells.
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 506.69, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): COc1ccc2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: KSAJVJYHNOORPX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XHZPGCRQIJSHAV-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydrase II)
Measurement: Ki = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 586.79, ALogP 4.62, HBA 7, HBD 2, PSA 135.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: VAQVSMUJBPTVIS-ZBAATNBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1cccc(C)c1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: JJTWKBAUPPWAGL-BDCODIICSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 562.69, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): O=C(O)CCC(=O)N(C(CCC(=O)O)C(=O)O)C(CC1OC(CO)C(O)C(O)C1O)C(=O)NCC(=O)O
InChIKey: VRXANGGSAVFNPY-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Compound was tested in a cell-free SLe-polyacrylamide glycoconjugate binding assay (assay B) in P-selectin
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 538.46, ALogP -4.2, HBA 11, HBD 9, PSA 288.76, QED 0.1
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: IJTODUASIQRBBU-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 425.57, ALogP 4.19, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-PFDOBSCMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-FIRDEBMASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-PFDOBSCMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
InChIKey: JPMBLPVHJHQFHR-OSTLVTSRSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of [1-beta-2beta-3H]- -testosterone binding to human steroid 5-alpha-reductase type 2 of BPH tissue at 10 uM
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.54, ALogP 6.02, HBA 3, HBD 0, PSA 34.89, QED 0.6
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
InChIKey: IFHXSMSQHPVVSF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: REQKXASGXDPANT-QHCPKHFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 425.57, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
InChIKey: KQPGDBVGEXAZAW-UKILVPOCSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60906
Assay: Inhibitory activity against neutral sphingomyelinase (N-SMase) from bovine brain microsomes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 519.61, ALogP 6.85, HBA 3, HBD 4, PSA 106.86, QED 0.11
Compound (SMILES): CO/N=C(\CN(C(=O)c1cc(Cl)cc(Cl)c1)C1CC1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HSRXPFPQSJNQHE-FFYHKUAESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 703.5, ALogP 8.47, HBA 7, HBD 1, PSA 83.19, QED 0.13
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-QLVMHMETSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17