lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: UHYKRQZIKNQPFD-UHOSZYNNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.47, ALogP 2.55, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.53, ALogP 4.07, HBA 4, HBD 1, PSA 88.51, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: IKWFQXGEZRZQLT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.28, ALogP 4.37, HBA 6, HBD 1, PSA 123.58, QED 0.6
Compound (SMILES): Cc1ccccc1/C=C1\SC(=S)NC1=O
InChIKey: RKBFVIHBRHJYKX-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIKey: ZLJFJFLVZUHVOW-YWEYNIOJSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 290.2, ALogP 3.48, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2)cc1
InChIKey: VRNCZWQQVCTSAL-UVTDQMKNSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.4, ALogP 3.84, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1=S
InChIKey: OYRRLAANILCDBO-YWEYNIOJSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.12, ALogP 3.43, HBA 4, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): NN1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1=S
InChIKey: QXSWMUBYZNMABY-CLTKARDFSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 504.11, ALogP 2.68, HBA 5, HBD 2, PSA 66.56, QED 0.2
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1
InChIKey: ATGWUPYXIYFRKP-WQLSENKSSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.37, ALogP 3.33, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3ccccc3c2)SC1=S
InChIKey: KWIMSIITCVUUPX-LCYFTJDESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 285.39, ALogP 3.67, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3ccccc3c2)S1
InChIKey: YZXMJWJVDAPREH-WQLSENKSSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.3, ALogP 3.16, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc2ccccc12
InChIKey: KHWBBJGNDBRXEW-WQLSENKSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.37, ALogP 3.33, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S
InChIKey: FBCJYBAYPGJHNR-LCYFTJDESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.39, ALogP 3.67, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C1NC(=S)S/C1=C\Cc1ccccc1
InChIKey: AXEFNOIXCFPBMX-CLFYSBASSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 235.33, ALogP 2.26, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/Cc2ccccc2)SC1=S
InChIKey: RYLXJQYKRDDIIO-NTMALXAHSA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 249.36, ALogP 2.6, HBA 3, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCC/C=C1\SC(=S)NC1=O
InChIKey: PAJITHLRFNTNGD-PLNGDYQASA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 187.29, ALogP 1.82, HBA 3, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1
InChIKey: RFBKHFYKBNFXJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.53, ALogP 2.82, HBA 6, HBD 1, PSA 62.63, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)cc1
InChIKey: DDFNIAVTIHLFOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 6217 nM (pChEMBL 5.210000038146973)
Descriptors: MW 409.49, ALogP 2.56, HBA 7, HBD 1, PSA 83.73, QED 0.57
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1
InChIKey: UILMTLNPQHNZIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 465.57, ALogP 3.55, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1
InChIKey: RLJNOVFKZCYMTH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.56, ALogP 3.21, HBA 6, HBD 1, PSA 62.63, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1
InChIKey: VZGCIZBAKNLDRR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.51, ALogP 2.9, HBA 7, HBD 1, PSA 83.73, QED 0.48
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1
InChIKey: FVTIZFQEARZLMQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.57, ALogP 3.55, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1
InChIKey: BCWFLMWROQYMGK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 441.51, ALogP 2.9, HBA 7, HBD 1, PSA 83.73, QED 0.48
Compound (SMILES): C=CCN1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: UHYKRQZIKNQPFD-NZSAHSFTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 346.47, ALogP 2.55, HBA 5, HBD 0, PSA 34.17, QED 0.71
Compound (SMILES): C=CCN1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: QGVOZEZDHDGVCY-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 286.42, ALogP 2.92, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): C=CCN1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1
InChIKey: QGVOZEZDHDGVCY-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 286.42, ALogP 2.92, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): C=CCN1C[C@@H]2CCC[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: GZWOTWBZSYRLOY-IRXDYDNUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 316.45, ALogP 2.93, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): C=CCN1C[C@H]2CCC[C@@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: GZWOTWBZSYRLOY-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 316.45, ALogP 2.93, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4cc[nH]c4c3)CCNC2)cc1
InChIKey: VHOZFHYPZOTVKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3c[nH]c4ccccc34)CCNC2)cc1
InChIKey: DUCJOVLKXCHFKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)nc1
InChIKey: ABAOWFCFAADMKA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Fc1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: RBNFIIOAQFISLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 294.37, ALogP 3.78, HBA 1, HBD 2, PSA 27.82, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C(F)(F)F)c1
InChIKey: PPDRFHHQBGCYNZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 438.44, ALogP 4.98, HBA 7, HBD 0, PSA 70.63, QED 0.45
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C)c1
InChIKey: HMVLOWFVCNHGKR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 389.48, ALogP 4.4, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: FLMLJCQCCSHCLT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.47, ALogP 4.27, HBA 7, HBD 0, PSA 70.63, QED 0.53
Compound (SMILES): Cc1cc(-n2cccn2)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: IUWGZVVHKXVJDV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.52, ALogP 4.58, HBA 8, HBD 0, PSA 64.66, QED 0.42
Compound (SMILES): Cc1cc(F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: SZBZLGMRUWHPDV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.45, ALogP 4.53, HBA 6, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCc1ccc(OC)c(O)c1
InChIKey: XQMNYXAQXAEGLE-ZKWNWVNESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.66, ALogP 6.96, HBA 3, HBD 3, PSA 70.59, QED 0.18
Compound (SMILES): O=C(O)c1cncc(OC(=O)N2CCC(CCCc3ccccc3Cl)CC2)c1
InChIKey: UZEPWKOEDSYSKA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 402.88, ALogP 4.67, HBA 4, HBD 1, PSA 79.73, QED 0.76
Compound (SMILES): O=C(NCC1CCCCC1)Oc1ccc(C(=O)O)cc1
InChIKey: UTXJJIRQAYXELZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 277.32, ALogP 3.05, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(OC(C)C)cc1C)CC2
InChIKey: LFNSPSSAJSBXMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.53, ALogP 3.9, HBA 6, HBD 1, PSA 75.52, QED 0.66
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C)c1
InChIKey: JFHJGXQFESYQGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 1, PSA 75.52, QED 0.72
Compound (SMILES): Cc1c[nH]c2c(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C#N)cccc12
InChIKey: SBTWKONSXZUAJH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 459.55, ALogP 2.74, HBA 6, HBD 3, PSA 128.05, QED 0.57
Compound (SMILES): N#CC(C#N)=C(Nc1cccc2cc[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: ZDWVVPWLYBCUQP-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.53, ALogP 2.43, HBA 6, HBD 3, PSA 128.05, QED 0.59
Compound (SMILES): COC(=O)CCCN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: FRLGCDYZXBVROR-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 645.63, ALogP 5.62, HBA 8, HBD 1, PSA 91.56, QED 0.12
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: HOAMIPKTWNMGQI-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 603.54, ALogP 4.75, HBA 7, HBD 2, PSA 102.56, QED 0.25
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: HTGWEIMTGKBAKN-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.57, ALogP 5.14, HBA 7, HBD 2, PSA 102.56, QED 0.23
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: AXGALHYEZXVPRS-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 581.59, ALogP 4.66, HBA 7, HBD 2, PSA 102.56, QED 0.24
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
InChIKey: DQYGXRQUFSRDCH-UQIIZPHYSA-M
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 631.6, ALogP 5.54, HBA 7, HBD 2, PSA 102.56, QED 0.16
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: VPAUFXIBDRBNIX-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 598.05, ALogP 5.17, HBA 7, HBD 2, PSA 102.56, QED 0.22
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: KLOIUBZMBUJOJL-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 645.63, ALogP 5.93, HBA 7, HBD 2, PSA 102.56, QED 0.14
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@@H](c3ccccc3)N(C)CCCC(=O)O)c2=O)c1F
InChIKey: SSTWFLYMZFXJLL-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt-]GnRH from human GnRH receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 645.63, ALogP 5.88, HBA 7, HBD 1, PSA 93.77, QED 0.19
Compound (SMILES): CCc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: FIIIITZGLKCLHY-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Displacement of [I125]MIT from PKR1 expressed in CHO cell membrane
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.53, ALogP 0.97, HBA 8, HBD 4, PSA 140.05, QED 0.2
Compound (SMILES): CCc1ccc(Cn2c(=O)nc(NCCN)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: SBCYNSAHFDNMMM-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Displacement of [I125]MIT from PKR1 expressed in CHO cell membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 409.49, ALogP 1.44, HBA 8, HBD 2, PSA 104.17, QED 0.55
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)N/C2=C\c1ccc(C)o1
InChIKey: LXIHRJAVQOOJDB-WDZFZDKYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 256.26, ALogP 1.83, HBA 3, HBD 2, PSA 75.1, QED 0.82
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)N/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: LBCCFMFFNNGJCZ-GDNBJRDFSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.47, ALogP 5.02, HBA 3, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)N/C2=C\c1ccc(-c2ccccc2)s1
InChIKey: VZRYWVSKJDTEPW-GDNBJRDFSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.4, ALogP 3.65, HBA 3, HBD 2, PSA 61.96, QED 0.75
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccoc1
InChIKey: HXCIUUDJUOUCOC-YHYXMXQVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.29, ALogP 3.31, HBA 4, HBD 1, PSA 55.23, QED 0.63
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccsc1
InChIKey: VPVJVLCRCQZJLK-YHYXMXQVSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 275.35, ALogP 3.78, HBA 4, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1csc(-c2ccccc2)c1
InChIKey: BKQXINPHGXGIBD-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.45, ALogP 5.45, HBA 4, HBD 1, PSA 42.09, QED 0.49
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2
InChIKey: HTNJCCKJJVLCTO-BUSXIPJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 386.4, ALogP 2.89, HBA 7, HBD 3, PSA 105.45, QED 0.73
Compound (SMILES): CC1(C)Oc2ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2C(O)C1O
InChIKey: SJILHXXGADEART-MNNVXMFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.37, ALogP 2.37, HBA 7, HBD 4, PSA 116.45, QED 0.61
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2O
InChIKey: KYGXFLIBLYFPAZ-HRRASNIPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 440.49, ALogP 3.88, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)C(O)C2O
InChIKey: CNJVHHYFXJIZHZ-IYHNFFKESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.49, ALogP 3.58, HBA 8, HBD 5, PSA 136.68, QED 0.44
Compound (SMILES): Clc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: QSUQNNQRYGZRHL-HDICACEKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.91, ALogP 4.58, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Clc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: QSUQNNQRYGZRHL-IYARVYRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.91, ALogP 4.58, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Fc1cccc(F)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: UETLUCBWJPUFQM-CALCHBBNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 357.45, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): Fc1cccc(F)c1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: UETLUCBWJPUFQM-QAQDUYKDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.45, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: NYWPLIFCHQRPAI-KDURUIRLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 381.52, ALogP 3.95, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: HDWIHXWEUNVBIY-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.42, ALogP 1.63, HBA 5, HBD 3, PSA 118.36, QED 0.7
Compound (SMILES): COc1cccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)c1
InChIKey: NPBACWUTGOBPGG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 306.41, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): c1ccc(CCC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: IYTYICIRVUHWDC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.41, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Cn1ccc2cc(C3(Cc4ccccc4)CCNC3)ccc21
InChIKey: OSXVIZKTSFAUPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.41, ALogP 3.65, HBA 2, HBD 1, PSA 16.96, QED 0.78
Compound (SMILES): CCOC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: JIQNPRNQHOWEMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.45, ALogP 3.82, HBA 3, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): N#Cc1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: OSAULANLOUKVQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): NC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: CRTQNTKRJCYBET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 319.41, ALogP 2.74, HBA 2, HBD 3, PSA 70.91, QED 0.69
Compound (SMILES): Cc1cc(O)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: VPBAFPNBOIHJCC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.46, ALogP 4.1, HBA 7, HBD 1, PSA 67.07, QED 0.58
Compound (SMILES): Cc1cc(-c2c(C)noc2C)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: GWQZJLMAYGIWEE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 5.67, HBA 8, HBD 0, PSA 72.87, QED 0.35
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: FIUZUYYVNFIDRD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 443.45, ALogP 5.29, HBA 7, HBD 0, PSA 56.07, QED 0.43
Compound (SMILES): CCc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIKey: SLDLUTCLYXWZCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.5, ALogP 4.52, HBA 7, HBD 0, PSA 70.63, QED 0.51
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CC1
InChIKey: JGXUHTRSFANYPN-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.58, ALogP 6.66, HBA 1, HBD 1, PSA 29.1, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MAQIVNQPDUSFOX-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 437.71, ALogP 8.22, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCCC5=O)n4)cc(C)nc32)c(C)c1
InChIKey: MPTOHMVIKGIXBA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 403.49, ALogP 3.71, HBA 6, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCN(C)C5=O)n4)cc(C)nc32)c(C)c1
InChIKey: WINAPCAJDORCHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 418.5, ALogP 3.46, HBA 6, HBD 0, PSA 66.73, QED 0.65
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(N5CCOC5=O)n4)cc(C)nc32)c(C)c1
InChIKey: SFKZTYNZQNLGDJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.46, ALogP 3.54, HBA 7, HBD 0, PSA 72.72, QED 0.66
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-n5cc[nH]c5=O)n4)cc(C)nc32)c(C)c1
InChIKey: RJRWNOIAPUDOLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.46, ALogP 3.07, HBA 7, HBD 1, PSA 80.97, QED 0.57
Compound (SMILES): N#CC(C#N)=C(Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: RRLHIEVDUMVEBI-FQEVSTJZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tissue plasminogen activator
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.97, ALogP 3.09, HBA 6, HBD 3, PSA 128.05, QED 0.55
Compound (SMILES): COC(=O)/C(C#N)=C(\Nc1cccc2cc[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: CFNBVPCCKPZUHH-KNOQIOAQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.55, ALogP 2.08, HBA 7, HBD 3, PSA 130.56, QED 0.32
Compound (SMILES): COC(=O)/C(C#N)=C(\Nc1cccc2cn[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: GMDBCWQFLPYZTP-WXNAFCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 479.54, ALogP 1.48, HBA 8, HBD 3, PSA 143.45, QED 0.31
Compound (SMILES): COC(=O)/C(C#N)=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: QDGDCWKBZPDHTQ-UZXYXVAJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a assessed as cleavage of S-2222 substrate
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 513, ALogP 2.73, HBA 7, HBD 3, PSA 130.56, QED 0.3
Compound (SMILES): CCc1ccc(Cn2c(=O)nc(NCCNC3=NCCN3)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: IQQIHJNOLKQKPV-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Displacement of [I125]MIT from PKR1 expressed in CHO cell membrane
Measurement: Ki = 4719 nM (pChEMBL 5.329999923706055)
Descriptors: MW 477.57, ALogP 1.03, HBA 10, HBD 3, PSA 114.57, QED 0.37
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCN1C(=O)c2ccccc2C1=O)N1CCCC1
InChIKey: LIUVUIPCJKXZGP-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibition of POP in Sprague-Dawley rat brain homogenates
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.42, ALogP 1.29, HBA 4, HBD 0, PSA 78, QED 0.75
Compound (SMILES): N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)c(F)c1
InChIKey: IRJUSGUHNFMVCK-OAQYLSRUSA-N
Target: UDP-N-acetylmuramoylalanine--D-glutamate ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P14900
Assay: Binding affinity to 6x His-tagged and 15N/13C-labeled Escherichia coli MurD ligase measured at NMR signal 9 by 1H/13C-HSQC 2D NMR spectroscopy
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 486.48, ALogP 3.03, HBA 6, HBD 3, PSA 153.79, QED 0.4
Compound (SMILES): Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1cc2ccccc2o1
InChIKey: GFQOZUFFCZYTEY-ZSOIEALJSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 309.35, ALogP 4.47, HBA 4, HBD 1, PSA 55.23, QED 0.53
Compound (SMILES): COc1cccc2oc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)cc12
InChIKey: ZFIPNGYGAAREFA-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 339.37, ALogP 4.48, HBA 5, HBD 1, PSA 64.46, QED 0.55
Compound (SMILES): COc1ccc2oc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)cc2c1
InChIKey: FHUIYBXDCMLOJJ-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.37, ALogP 4.48, HBA 5, HBD 1, PSA 64.46, QED 0.55
Compound (SMILES): COc1ccc2cc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)oc2c1
InChIKey: JICYPLYILIGPHN-NVNXTCNLSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 339.37, ALogP 4.48, HBA 5, HBD 1, PSA 64.46, QED 0.55
Compound (SMILES): COc1cccc2cc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)oc12
InChIKey: OXMBUGUKIPZLBV-ZSOIEALJSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin-mediated lysis of human Jurkat T cells by 51Cr release assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.37, ALogP 4.48, HBA 5, HBD 1, PSA 64.46, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc(O)c2O1
InChIKey: QVJWSGOMMDXZOF-INIZCTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 370.36, ALogP 3.25, HBA 7, HBD 3, PSA 113.29, QED 0.71
Compound (SMILES): CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2CC1O
InChIKey: VQRCDZLYMBXGNJ-ATNAJCNCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 356.37, ALogP 2.88, HBA 6, HBD 3, PSA 96.22, QED 0.73
Compound (SMILES): CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4ccc(O)cc4O3)cc2C(O)C1O
InChIKey: CKBIVADBUPGTKI-DMKPSLHHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.37, ALogP 2.37, HBA 7, HBD 4, PSA 116.45, QED 0.61
Compound (SMILES): CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2C[C@@H]1O
InChIKey: ASQDBJSRWIDYKK-RDJZCZTQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 372.37, ALogP 2.58, HBA 7, HBD 4, PSA 116.45, QED 0.61
Compound (SMILES): CC1(C)C(C2CC(=O)c3ccccc3O2)=C(O)C(O)=C2OC(O)C(O)C(O)C21
InChIKey: OYKVSVOHAHXIEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 390.39, ALogP 1.33, HBA 8, HBD 5, PSA 136.68, QED 0.48
Compound (SMILES): COc1cccc(OC)c1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: NYWPLIFCHQRPAI-WGSAOQKQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.52, ALogP 3.95, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): Cc1cccc(C)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: MKVCCKQARVUBPK-OYRHEFFESA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 349.52, ALogP 4.55, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): Cc1cccc(C)c1C1=CCC(N2CCN(c3ccccn3)CC2)CC1
InChIKey: CXRPNLXEOUCETI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 347.51, ALogP 4.46, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CCCCOC(=O)c1ccc(O)cc1
InChIKey: QFOHBWFCKVYLES-UHFFFAOYSA-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 194.23, ALogP 2.35, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1
InChIKey: HSMVPDGQOIQYSR-KGENOOAVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 345.75, ALogP 4.56, HBA 4, HBD 0, PSA 39.41, QED 0.45
Compound (SMILES): CNC(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: WQZFFUKLKSSLDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 333.44, ALogP 3, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1
InChIKey: XBZYPUYXVGRGJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.46, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.76
Compound (SMILES): N#Cc1c[nH]c2ccc(C3(Cc4ccccc4)CCNC3)cc12
InChIKey: GVFNSRVEVUSCRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 301.39, ALogP 3.51, HBA 2, HBD 2, PSA 51.61, QED 0.78
Compound (SMILES): CC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: YOAPWCHKPSMTER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 200.28, ALogP 2.42, HBA 1, HBD 2, PSA 27.82, QED 0.73
Compound (SMILES): CCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: PNEAEOHMGHCGPC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 228.34, ALogP 3.2, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CCCCC1(c2ccc3[nH]ccc3c2)CCNC1
InChIKey: FIIZGBLPZZYXCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 242.37, ALogP 3.59, HBA 1, HBD 2, PSA 27.82, QED 0.84
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(OC)c1
InChIKey: ZSAYMYVTTVUGHP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.48, ALogP 4.1, HBA 8, HBD 0, PSA 65.3, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(OC(F)(F)F)c1
InChIKey: NLWLHFRIPWSNHF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.44, ALogP 4.86, HBA 8, HBD 0, PSA 79.86, QED 0.44
Compound (SMILES): COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(Cl)c1
InChIKey: BENNPSIFPJGMNT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 409.9, ALogP 4.75, HBA 7, HBD 0, PSA 56.07, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(Cl)c1
InChIKey: WNVDDOQEUBLULV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]sauvagine from human recombinant CRF1 receptor expressed in CHO cells by SPA
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.89, ALogP 4.61, HBA 7, HBD 0, PSA 70.63, QED 0.5
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cccnc1
InChIKey: MHRMXNFLEUFAQM-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.58, ALogP 7.17, HBA 2, HBD 1, PSA 41.99, QED 0.26