lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCC1)CC2
InChIKey: GWNDTWSMNIBSRN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: pEC50 for its effect on stimulating GTPgammaS binding to membranes of HEK 293 cells overexpressing rat ORL-1 receptor
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 369.55, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 283 K
Measurement: Kd = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SHXBHHDCBHQKLF-ISYMSECWSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin E
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 574.81, ALogP 5.12, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-ZWALSDIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 of rat brain
Measurement: Ki = 3188 nM (pChEMBL 5.5)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: APFIBTMKZJWVHH-LKUYZAFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Activity was evaluated in human delta opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.59, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: pEC50 for its effect on stimulating GTPgammaS binding to membranes of HEK 293 cells overexpressing rat ORL-1 receptor
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Methanosarcina thermophila
UniProt: P40881
Assay: Inhibitory activity against alpha carbonic anhydrase (Co-Cam) from Methanosarcina thermophila
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccc(Br)cc1
InChIKey: GNUOARQRACPGBC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 251.1, ALogP 1.06, HBA 2, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): COc1ccc(NS(N)(=O)=O)cc1
InChIKey: ICWBFSCBEZAOCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 in presence of sodium sulfate and ANS at pH 7.5 by ThermoFluor assay
Measurement: Kd = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 202.24, ALogP 0.31, HBA 3, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: RUTYAHFAKWVMNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.1
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-OAHLLOKOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: XZPQRIJZBKZROM-HNNXBMFYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 373.88, ALogP 3.18, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-MOPGFXCFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CCC[C@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RBUKOAKNSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-NVXWUHKLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-DOTOQJQBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-RDJZCZTQSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
InChIKey: RVBDWZKWSXQLMF-WBVHZDCISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.94, ALogP 3.89, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: YBRBKCXISVCUJG-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4 by [3H]spiperone displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.32, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C)C(=O)NCc1ccccn1
InChIKey: ACLGFPBLVWSDHZ-KZMCYEEOSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to Cathepsin E
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 743.95, ALogP 3.93, HBA 8, HBD 6, PSA 205.5, QED 0.11
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1F
InChIKey: DTURSQNWTZDPMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human Adenosine A3 receptor in CHO cells (hA3)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 546.73, ALogP 2.04, HBA 8, HBD 3, PSA 114.19, QED 0.33
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 288 K
Measurement: Kd = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-ZWALSDIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The binding affinity was measured using [3H]- U-69593 against Opioid receptor kappa 1 of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
InChIKey: APFIBTMKZJWVHH-LKUYZAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity was evaluated in human kappa opioid receptors transfected with CHO cells by [35S]GTP-gamma-S, assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 427.59, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.75
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from human mu opioid receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1ccc(NS(N)(=O)=O)cc1
InChIKey: ICWBFSCBEZAOCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 at pH 7.4 by ThermoFluor assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 202.24, ALogP 0.31, HBA 3, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
InChIKey: RUTYAHFAKWVMNH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.43, ALogP 2.38, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 by ThermoFluor assay
Measurement: Kd = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.1
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Ki value against human carbonic anhydrase II
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant value of the radiolabeled compound against the androgen receptor 293 K
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]naloxone from human kappa opioid receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by carbon dioxide hydration
Measurement: Ki = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 225.1
Compound (SMILES): Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChIKey: BRVFNEZMTRVUGW-QFIPXVFZSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 500.51, ALogP 3.27, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): NS(=O)(=O)c1nc2ccccc2s1
InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Ki value against human carbonic anhydrase VII
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 214.27, ALogP 0.94, HBA 4, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 298 K
Measurement: Kd = 0.99 nM (pChEMBL 9)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II), by esterase method.
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 303 K
Measurement: Kd = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant catalytic domain CA9
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Tested for potency to stimulate GTP-gamma 35S binding using membranes prepared from 293s cells transfected with the human OFQ receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 in presence of sodium sulfate and ANS at pH 7.5 by ThermoFluor assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 308 K
Measurement: Kd = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae carbonic anhydrase overexpressed in Escherichia coli BL21 (DE3) by CO2 hydration stopped-flow assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity against 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NS(=O)(=O)Nc1ccccc1
InChIKey: DEVUYWTZRXOMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 at pH 7.4 by ThermoFluor assay
Measurement: Kd = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 172.21, ALogP 0.3, HBA 2, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Dissociation constant for [3H]R-1881 binding to human androgen receptor at 310K
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): N#CC(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: KUXOYSZHUFZKHN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.17, ALogP 1.44, HBA 6, HBD 2, PSA 131.18, QED 0.34
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 15 (SINGLE PROTEIN), Mus musculus
UniProt: Q99N23
Assay: Inhibition of mouse recombinant carbonic anhydrase 15 expressed in COS7 cells by CO2 hydration reaction
Measurement: Ki = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of full length human carbonic anhydrase 5b preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.1
Compound (SMILES): O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: VDCDWNDTNSWDFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.11, ALogP 0.91, HBA 6, HBD 2, PSA 126.74, QED 0.41
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor by fluorescence binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NS(N)(=O)=O
InChIKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 96.11, ALogP -1.85, HBA 2, HBD 2, PSA 86.18, QED 0.37
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
InChIKey: BBOAHBVXCYBKLC-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 383.5, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): NCCOB(c1ccccc1)c1ccccc1
InChIKey: BLZVCIGGICSWIG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.1
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73