lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): C[C@@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1ccccc1)Oc1ccccc1-3
InChIKey: QXSLSLICSJPAFZ-WNSKOXEYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 369.46, ALogP 5.71, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[C@H]1C(=O)C(C)(C)Nc2ccc3c(c21)[C@H](c1cccc(F)c1)Oc1ccccc1-3
InChIKey: FQYNXWLDJCLBQP-FATZIPQQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.45, ALogP 5.85, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(Cl)cc1-3
InChIKey: IDGIKWDCKXJAES-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 325.84, ALogP 6.07, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Concentration required for 50% inhibition against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): COC(=O)COc1c(C)cc(-c2nn(C)c(=O)c3ccccc23)cc1C
InChIKey: FDJBYAHLPYLRKD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 2.77, HBA 6, HBD 0, PSA 70.42, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: WSCJCYPSCAPHSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 549.56, ALogP -1.73, HBA 11, HBD 4, PSA 223.3, QED 0.1
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: KWXSQIMFAUNPBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 648.07, ALogP -2.54, HBA 12, HBD 6, PSA 286.26, QED 0.08
Compound (SMILES): Ic1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IWHNPLGMXINDSW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 511.45, ALogP 6.7, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: GTBRQIOYGMBQQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: RSPXQWLZLVDDAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
InChIKey: OVIZCQBEPZRBDB-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 383.47, ALogP 6.99, HBA 2, HBD 1, PSA 21.26, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(=O)O)c(Cl)c1
InChIKey: GIYJTVJXDFQXJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 669.52, ALogP -0.36, HBA 10, HBD 6, PSA 259.6, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)CC(=O)O)c(F)c1
InChIKey: KKLZYSVWGORYTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 636.61, ALogP -1.39, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCCNCC(=O)O)c(Cl)c1Cl
InChIKey: KGPQOWCHLKPIML-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.34, ALogP -1.51, HBA 8, HBD 6, PSA 210.78, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c2Cl)CC(=O)O)c(Cl)c1Cl
InChIKey: WKZAPJROSIQJNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 896.57, ALogP -1.76, HBA 14, HBD 8, PSA 379.92, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2I)CC(=O)O)c(I)c1
InChIKey: GMAMYFRAZHUAMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 852.42, ALogP -0.46, HBA 10, HBD 6, PSA 259.6, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)CC(=O)O)c(Br)c1
InChIKey: PNPQMKRGMVOEDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 758.42, ALogP -0.14, HBA 10, HBD 6, PSA 259.6, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: YSJSOZNBYRNFAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 613.44, ALogP -1.07, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
InChIKey: GBDGTOLMAXSIBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 704.75, ALogP -3.93, HBA 18, HBD 6, PSA 329.62, QED 0.05
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(C(O)c2ccccc2)cc1
InChIKey: SCDTVKKBOXTTSJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.56, ALogP 3.69, HBA 5, HBD 3, PSA 103.7, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: LEJRLSZVESQKJK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity at rat dopamine transporter using [125I]RTI-55 displacement.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: AYABFKWBKYYEHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 682.51, ALogP -1.88, HBA 12, HBD 6, PSA 286.26, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: SQGIMBQGSGXZGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.45, ALogP -1.76, HBA 9, HBD 4, PSA 204.84, QED 0.23
Compound (SMILES): O=C(c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1)c1cc[n+]([O-])cc1
InChIKey: SMWGTYPHHCYQHB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.53, ALogP 2.47, HBA 6, HBD 2, PSA 127.48, QED 0.15
Compound (SMILES): O=C(NO)C(CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: LQNNJMYUCBDMHA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 437.56, ALogP 4.2, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: SYAAEFMNVNGONW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.54, ALogP 3.84, HBA 5, HBD 2, PSA 100.54, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NNc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1
InChIKey: UNEUBPFDOWMHSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 731.77, ALogP -3.27, HBA 14, HBD 9, PSA 324.2, QED 0.05
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1Cl
InChIKey: KULUJLPYIMSMQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 559.96, ALogP -2.57, HBA 10, HBD 6, PSA 267.8, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: MAJMVYSDIAWAHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 529.57, ALogP 1.89, HBA 9, HBD 4, PSA 170.7, QED 0.25
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
InChIKey: VTXPJLWYFJDDQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 815.89, ALogP -1.06, HBA 16, HBD 7, PSA 325.92, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
InChIKey: NJIYCMKWBWEALF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 859.9, ALogP -5.57, HBA 20, HBD 9, PSA 409.9, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(Cl)c1
InChIKey: HDFGRPVCYDGEGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 364.81, ALogP -0.81, HBA 6, HBD 5, PSA 150.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(F)c1
InChIKey: WWRYNSHVMQBGQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.36, ALogP -1.32, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: XIFUCWWEBDMYEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 274.32, ALogP 0.31, HBA 6, HBD 2, PSA 102.51, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: FBSCTGVRNLUBHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.39, ALogP -1.54, HBA 6, HBD 4, PSA 167.1, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CNCCNCC(=O)O)c(I)c1
InChIKey: BUOWFQYZNFUCPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.26, ALogP -0.86, HBA 6, HBD 5, PSA 150.62, QED 0.24
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O
InChIKey: QQYZSCQKDDRJGS-GJHDBBOXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 732.8, ALogP -5.07, HBA 18, HBD 4, PSA 314.36, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: RBPBACRRBRIJOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 660.44, ALogP -1.23, HBA 10, HBD 5, PSA 226.1, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc1ccccc1S(N)(=O)=O)CC(=O)O
InChIKey: ZRTURJCTYMVCLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1
InChIKey: AIWCQEIONROEPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 568.99, ALogP -1.18, HBA 10, HBD 5, PSA 226.1, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: XXOJIRVATXUFCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.55, ALogP -1.28, HBA 12, HBD 4, PSA 226.96, QED 0.14
Compound (SMILES): O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)O)cc1
InChIKey: CTGVDIGFCHCCJU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.53, ALogP 4.42, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2
InChIKey: KQKNFEONJSYEER-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP 3.17, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: IIFORNBPWMQEGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 542.61, ALogP 1.5, HBA 8, HBD 5, PSA 173.5, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: XYFWTHGIDPQNDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 528.59, ALogP 1.46, HBA 8, HBD 5, PSA 173.5, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1
InChIKey: IFSANGCPVIKHCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.58, ALogP 1.29, HBA 9, HBD 6, PSA 185.53, QED 0.19
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: HTCMKQLSSZWFTP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: The binding affinity measured using baculovirus-expressed hPR-A in sf21 cells.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CNCC(=O)O)cc1
InChIKey: TZWGBEXRDYFKPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.31, ALogP -1.55, HBA 6, HBD 5, PSA 150.62, QED 0.38
Compound (SMILES): N#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: DYXZEOJTRVEJOX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was tested for inhibition of human (WI-L2) thymidylate synthase
Measurement: Ki = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.47, ALogP 1.5, HBA 9, HBD 5, PSA 202.76, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIKey: YZNPVHQSRBBMMI-LBKQSYQZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 2420.9
Compound (SMILES): Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 (0.3 nM) from dopamine receptor D1 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-KRWDZBQOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: GFUKHIMMBLMJDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 605.6, ALogP -1.91, HBA 13, HBD 5, PSA 258.27, QED 0.09
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: RSGBEHCRTCQOMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 571.64, ALogP 2.39, HBA 10, HBD 5, PSA 186.39, QED 0.18
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
InChIKey: ZUQBAQVRAURMCL-DOMZBBRYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR Tfase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.46, ALogP 0.62, HBA 7, HBD 6, PSA 187.5, QED 0.32
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIKey: HPQRCMNYRXAPAT-LKAPOUHFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against Beta-lactamase type TEM2 (penicillinase) from Escherichia coli TEM2 using penicillin G (40 uM) as a substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.31, ALogP -0.88, HBA 7, HBD 1, PSA 119.22, QED 0.77
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1
InChIKey: KKZGFVAZUKHFAC-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]YM-09151-2 (60 pm) from dopamine receptor D2 in crude membrane fraction of rat brain corpus striatum
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: RJRBRCCJETZJLT-VHUVHYDGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H](2R,7R)-10 from human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ after 90 mins in presence of sodium-free HEPES buffer by liquid scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2352.78
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QLURDGGBKPAJIO-PDXFEYFSSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 2324.82
Compound (SMILES): Cc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FEWXOPDQNUMGCM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 603.69, ALogP 6.45, HBA 7, HBD 1, PSA 109.66, QED 0.21
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YLFJVEHAPQRFDF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 652.16, ALogP 7.35, HBA 7, HBD 1, PSA 109.66, QED 0.17
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
InChIKey: QFWCYNPOPKQOKV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of Photinus pyralis luciferase by PK-Light assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.28, ALogP 3.05, HBA 4, HBD 1, PSA 65.46, QED 0.72
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SSRRAMNPXQVYMU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 618.7, ALogP 6.1, HBA 8, HBD 1, PSA 122.55, QED 0.21
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OWDDEEYXFQMTKC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 617.71, ALogP 6.7, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): CCc1nc2ccc(N(CC=C(C)C)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ALZKZYQRFDKNDI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 595.71, ALogP 6.47, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc(I)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NDGDCGDWGLUYKA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 547.43, ALogP 6.98, HBA 2, HBD 0, PSA 12.47, QED 0.28
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JZJFVHHIWMRMJW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.52, ALogP 6.51, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: QBUVZVXIRYFENV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Oc1ccc(/N=N/c2ccc(Br)cc2)cc1
InChIKey: YEBZABRSUREBDG-CCEZHUSRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against cloned Dihydrofolate reductase (cDHFR)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 277.12, ALogP 4.57, HBA 3, HBD 1, PSA 44.95, QED 0.8
Compound (SMILES): N#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KSNRMBXMKXZRBH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 410.56, ALogP 5.97, HBA 3, HBD 0, PSA 36.26, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UDMSYRXZKGVFNA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro binding affinity at dopamine transporter in rat striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 453.55, ALogP 7.11, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cc2c(cc1O)[C@H](c1ccccc1)CNCC2
InChIKey: JUDKOGFHZYMDMF-AWEZNQCLSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1
InChIKey: GMFHJKFOVOFXCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 593.64, ALogP 0.14, HBA 12, HBD 6, PSA 228.38, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
InChIKey: QTRPSCXVKWWSNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 604.62, ALogP -1.87, HBA 12, HBD 6, PSA 261.07, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: ZPMBSIXINYNCIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 561.57, ALogP -2.81, HBA 10, HBD 6, PSA 248.18, QED 0.1
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
InChIKey: QOIGKGMMAGJZNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor by radioligand binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 359.47, ALogP 1.55, HBA 6, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SOXZXITXFAWHRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake via rat dopamine receptor.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.55, ALogP 6, HBA 4, HBD 0, PSA 55.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(I)c1
InChIKey: ZPJQEBKYZLDBKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 572.33, ALogP -1.27, HBA 8, HBD 5, PSA 207.64, QED 0.18
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Cl)c1Cl
InChIKey: MUIYQCXBTUDWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 594.41, ALogP -1.92, HBA 10, HBD 6, PSA 267.8, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1
InChIKey: KSQZUQOMOBLSQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.33, ALogP -1.11, HBA 8, HBD 5, PSA 207.64, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)cc1
InChIKey: VDCQRGADIMUOMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 562.56, ALogP -2.98, HBA 11, HBD 7, PSA 260.21, QED 0.08
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc2N1
InChIKey: LTKOVYPSNBPPDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 378.5, ALogP 3.16, HBA 5, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)s1
InChIKey: GRMCPBPSVHZQFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 522.57, ALogP 0.63, HBA 11, HBD 5, PSA 199.28, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CNCCNCC(=O)O
InChIKey: CFEYCFUMEMKVLP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 330.37, ALogP -1.46, HBA 6, HBD 5, PSA 150.62, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LUFYXHLIXORPDM-NQONCEBISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2362.91
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCO3)cc1
InChIKey: YAZZXCKTXNNNGA-FYWRMAATSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 336.43, ALogP 5.09, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: NNIIWZOHYYFNCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.37, ALogP -1.11, HBA 7, HBD 3, PSA 164.3, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)CN(CC(=O)O)CC(=O)O)cc1
InChIKey: KLHKBFRCNGCZQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.34, ALogP -1.15, HBA 7, HBD 3, PSA 164.3, QED 0.46
Compound (SMILES): CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
InChIKey: UIAYVIIHMORPSJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.44, ALogP 3.48, HBA 3, HBD 1, PSA 62.4, QED 0.82
Compound (SMILES): O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
InChIKey: RRGUKTPIGVIEKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.47, ALogP 3.46, HBA 6, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CNCC(=O)O)cc2s1
InChIKey: JZBNGCHIHMLCHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 345.36, ALogP -0.48, HBA 8, HBD 3, PSA 148.68, QED 0.47
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNCCNCC(=O)O
InChIKey: MOORPDQWBIMKRR-MDWZMJQESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.4, ALogP -3.18, HBA 9, HBD 4, PSA 168.77, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CNCCNCC(=O)O)s1
InChIKey: CGYXAXAPDQBHTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.37, ALogP -2.61, HBA 9, HBD 5, PSA 176.4, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)CC(=O)O)cc1Cl
InChIKey: PBTDKUWFKYCPCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 915.79, ALogP -3.03, HBA 16, HBD 8, PSA 398.38, QED 0.05
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNCCNCC(=O)O)cc1Cl
InChIKey: YLHSFXJYJHDYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 443.89, ALogP -2.16, HBA 8, HBD 6, PSA 210.78, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)CN(CC(=O)O)CC(=O)O
InChIKey: VWRWLWPMIWCJFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.33, ALogP -1.26, HBA 6, HBD 4, PSA 167.1, QED 0.45
Compound (SMILES): Cc1nc2ccc(N(Cc3ccccc3Cl)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZCCXMCOHAPWJOK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 638.13, ALogP 7.1, HBA 7, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: KMLNWQPYFBIALN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as effect on LPS-induced thromboxane B2 production
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.77, ALogP 3.62, HBA 4, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): C[C@@H]([C@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-SCJKEETISA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of FTase in competitive manner with respect to FPP (farnesyl diphosphate) at 6.0 uM FPP and 0.36 uM Ras peptide.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)CNCC(=O)O)cc1
InChIKey: IQWRDVFPVZXBSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.34, ALogP -0.91, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): COc1ccc(/C=C/COc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: DINWCFBBTDJSMT-SNAWJCMRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.44, ALogP 3.03, HBA 7, HBD 3, PSA 133.58, QED 0.52
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(Br)c1
InChIKey: YSFQAQOMUCVTNV-NSHDSACASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)/C=C/c4ccccc4)c2O)OC(C)(C)C=C3)c1O
InChIKey: DEZFNHCVIZBHBI-ZHACJKMWSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 516.55, ALogP 5.4, HBA 8, HBD 5, PSA 144.52, QED 0.22
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCO2)=C\C(=O)O
InChIKey: NNROJUAWMZCOPE-ZFWGQPRBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.41, ALogP 4.74, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: RPMBDSNISUTHJR-GFCCVEGCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.4, ALogP 1.97, HBA 3, HBD 5, PSA 120.1, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC
InChIKey: YDHWPDFLAWDXAS-CZZOBQBISA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 3737 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1192.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: ZNBZLZXDILRJJT-CCPZSHQESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 4222.7
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: NLZKALOTJRODMG-RWNNLUMNSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2382.81
Compound (SMILES): C[C@@H]1CC(C)(C)Nc2ccc3c(c21)[C@H](c1ccc(Cl)cc1)Oc1ccccc1-3
InChIKey: PZQCNOKCBJYQHG-MYYSRTQBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 389.93, ALogP 7.19, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: OCLPHOSZZDWUFZ-JCMHNJIXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity against baculovirus expressed human androgen receptor (hAR)
Measurement: Ki = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.48, ALogP 6.12, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): NC1Cc2cccn3ncc(c23)C1
InChIKey: PRZSHWXHGWAKRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]-SND 919 (0.5 nM) in rat striatal membranes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 173.22, ALogP 0.76, HBA 3, HBD 1, PSA 43.32, QED 0.64
Compound (SMILES): CCCNC1Cc2cccn3ncc(c23)C1
InChIKey: VYXFGMDFSNPGEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]-SND 919 (0.5 nM) in rat striatal membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 215.3, ALogP 1.8, HBA 3, HBD 1, PSA 29.33, QED 0.85
Compound (SMILES): O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21
InChIKey: QQILFGKZUJYXGS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.27, ALogP 3.19, HBA 3, HBD 2, PSA 65.45, QED 0.71